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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t14/t14.abi
- output file -> t14.abo
- root for input files -> t14i
- root for output files -> t14o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 12 mffmem = 1 mkmem = 8
mpw = 87 nfft = 1728 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 6.042 Mbytes of memory.
P Max. in XC chain
P 24 blocks of mpw integer numbers, for 0.008 Mbytes.
P 456 blocks of mpw real(dp) numbers, for 0.303 Mbytes.
P 49 blocks of nfft (fine grid) real(dp) numbers, for 2.180 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.013 Mbytes.
P 34 blocks of nfft (coarse grid) real(dp) numbers, for 0.448 Mbytes.
P Additional integer numbers, for 0.045 Mbytes.
P Additional real(dp) numbers, for 2.075 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 5.222 Mbytes.
P Main chain + nonlop.f + opernl.f 5.205 Mbytes.
P XC chain 6.042 Mbytes.
P mkrho chain 5.048 Mbytes.
P fourdp chain 5.027 Mbytes.
- parallel k-point chain 5.018 Mbytes.
P newvtr chain 5.158 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type III
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
Magnetic point group 42'2' (# 15)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 8
mpw = 87 nfft = 1728 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 8.378 Mbytes of memory.
P Max. in XC chain
P 24 blocks of mpw integer numbers, for 0.008 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.558 Mbytes.
P 84 blocks of nfft (fine grid) real(dp) numbers, for 3.738 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.013 Mbytes.
P 66 blocks of nfft (coarse grid) real(dp) numbers, for 0.870 Mbytes.
P Additional integer numbers, for 0.045 Mbytes.
P Additional real(dp) numbers, for 2.178 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 6.990 Mbytes.
P Main chain + nonlop.f + opernl.f 6.973 Mbytes.
P XC chain 8.378 Mbytes.
P mkrho chain 6.720 Mbytes.
P fourdp chain 6.696 Mbytes.
- parallel k-point chain 6.728 Mbytes.
P newvtr chain 7.110 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type III
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
Magnetic point group 42'2' (# 15)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 8
mpw = 87 nfft = 1728 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 8.378 Mbytes of memory.
P Max. in XC chain
P 24 blocks of mpw integer numbers, for 0.008 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.558 Mbytes.
P 84 blocks of nfft (fine grid) real(dp) numbers, for 3.738 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.013 Mbytes.
P 66 blocks of nfft (coarse grid) real(dp) numbers, for 0.870 Mbytes.
P Additional integer numbers, for 0.045 Mbytes.
P Additional real(dp) numbers, for 2.178 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 6.990 Mbytes.
P Main chain + nonlop.f + opernl.f 6.973 Mbytes.
P XC chain 8.378 Mbytes.
P mkrho chain 6.720 Mbytes.
P fourdp chain 6.696 Mbytes.
- parallel k-point chain 6.728 Mbytes.
P newvtr chain 7.110 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type III
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
Magnetic point group 42'2' (# 15)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 8
mpw = 87 nfft = 1728 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 8.378 Mbytes of memory.
P Max. in XC chain
P 24 blocks of mpw integer numbers, for 0.008 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.558 Mbytes.
P 84 blocks of nfft (fine grid) real(dp) numbers, for 3.738 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.013 Mbytes.
P 66 blocks of nfft (coarse grid) real(dp) numbers, for 0.870 Mbytes.
P Additional integer numbers, for 0.045 Mbytes.
P Additional real(dp) numbers, for 2.178 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 6.990 Mbytes.
P Main chain + nonlop.f + opernl.f 6.973 Mbytes.
P XC chain 8.378 Mbytes.
P mkrho chain 6.720 Mbytes.
P fourdp chain 6.696 Mbytes.
- parallel k-point chain 6.728 Mbytes.
P newvtr chain 7.110 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type III
Fedorov space group F2 2 2 (# 22); Bravais oF (face-center ortho.)
Magnetic point group 2'2'2 (# 7)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 24 mffmem = 1 mkmem = 8
mpw = 87 nfft = 1728 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 8.377 Mbytes of memory.
P Max. in XC chain
P 24 blocks of mpw integer numbers, for 0.008 Mbytes.
P 840 blocks of mpw real(dp) numbers, for 0.558 Mbytes.
P 84 blocks of nfft (fine grid) real(dp) numbers, for 3.738 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.013 Mbytes.
P 66 blocks of nfft (coarse grid) real(dp) numbers, for 0.870 Mbytes.
P Additional integer numbers, for 0.045 Mbytes.
P Additional real(dp) numbers, for 2.177 Mbytes.
P With residue estimated to be 0.969 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 6.990 Mbytes.
P Main chain + nonlop.f + opernl.f 6.972 Mbytes.
P XC chain 8.377 Mbytes.
P mkrho chain 6.720 Mbytes.
P fourdp chain 6.695 Mbytes.
- parallel k-point chain 6.727 Mbytes.
P newvtr chain 7.110 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.257 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
ecut 1.00000000E+01 Hartree
- fftalg 512
ixc -101130
jdtset 1 2 3 4 5
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 8.31384388E+00
P mkmem 8
natom 1
nband1 12
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 12 12 12
ngfftdg 18 18 18
nkpt 8
nspden1 2
nspden2 4
nspden3 4
nspden4 4
nspden5 4
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nsppol1 2
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nstep 12
nsym1 48
nsym2 8
nsym3 8
nsym4 8
nsym5 4
ntypat 1
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occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occopt 7
pawecutdg 2.00000000E+01 Hartree
prtvol 11
ptgroupma1 0
ptgroupma2 15
ptgroupma3 15
ptgroupma4 15
ptgroupma5 7
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 229
spgroup2 97
spgroup3 97
spgroup4 97
spgroup5 22
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat3 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
spinat5 2.8284271247E+00 2.8284271247E+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
symafm4 1 -1 -1 1 -1 1 1 -1
symafm5 1 -1 -1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel2 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0
-1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
1 1 1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0
0 -1 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 1 1
symrel4 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 0 0 1 1 1 0 0 -1 0 -1 0 0 0 -1 1 1 1
1 1 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 1 1 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
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1
usexcnhat 1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.56737778E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 12 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 80 for ikpt= 8 by node 0
P newkpt: treating 12 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 12 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 12 bands with npw= 80 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -124.47192798606 -1.24E+02 1.15E+01 1.09E+02 1.194
#electrons spin up= 8.597019, spin down= 7.402981, magnetization= 1.194039
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.87072 Average Vxc (hartree)= -0.58131
Magnetization (Bohr magneton)= 1.19403899E+00
Total spin up = 8.59701950E+00 Total spin down = 7.40298050E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.20352 -1.08455 -1.04250 -0.95143 0.53708 0.54293 0.60674 0.86167
0.92581 1.27210 1.34942 1.55051
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.89979
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.25107 -1.08165 -0.99563 -0.90000 0.51891 0.62526 0.73148 0.78533
0.87775 1.05238 1.65781 2.09518
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.16006 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.29657 -1.09366 -1.07595 -1.04675 0.40142 0.55906 0.68023 0.70860
0.83228 0.96144 1.60285 2.34985
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.22630 -1.06868 -1.03565 -0.98091 0.45985 0.61410 0.69619 0.75948
0.86202 0.98395 1.72759 1.86355
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.89073 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.21019 -1.08323 -1.06388 -1.01532 0.39156 0.57985 0.72631 0.79410
0.83370 1.17073 1.61608 1.77823
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.24044 -1.09270 -1.06315 -1.00901 0.39708 0.58798 0.68444 0.73571
0.77143 0.92533 1.59471 2.51603
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.09563 -1.07381 -1.03755 -0.98690 0.47830 0.60587 0.66165 0.72637
0.83893 1.18984 1.69515 2.60824
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.22625 -1.08690 -1.06347 -0.93864 0.50685 0.53961 0.63312 0.86410
0.92449 1.22373 1.30335 2.05462
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.82558
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.90219 -0.93555 -0.91740 -0.86008 0.59599 0.63749 0.70444 1.02175
1.05473 1.38075 1.43190 2.03044
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.09557 -0.93337 -0.86149 -0.73511 0.56045 0.69265 0.83154 0.88222
1.00992 1.19438 1.78766 2.22610
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05197
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.09406 -0.94950 -0.92992 -0.92092 0.47310 0.61739 0.77343 0.82695
0.89142 0.99838 1.69553 2.05881
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00171 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.07887 -0.92622 -0.89517 -0.81778 0.51931 0.69221 0.78937 0.87740
0.95894 1.13362 1.83101 2.30318
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.17224
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.03705 -0.91742 -0.88486 -0.81284 0.56760 0.66255 0.82749 0.92372
1.03067 1.23175 1.85469 2.38542
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.08346 -0.93948 -0.91057 -0.83793 0.47560 0.68024 0.81161 0.84707
0.89462 1.04018 1.64470 2.66869
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99959
0.00036 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-1.90318 -0.92233 -0.87151 -0.79901 0.58107 0.68223 0.79231 0.85039
0.93846 1.53319 1.74373 2.58090
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99798
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.08579 -0.93705 -0.90351 -0.80151 0.60128 0.62016 0.66520 1.01244
1.04761 1.35554 1.66183 2.22776
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 2 -124.82696422568 -3.55E-01 3.51E-02 1.13E+02 2.000
#electrons spin up= 8.999853, spin down= 7.000147, magnetization= 1.999706
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.15965 Average Vxc (hartree)= -0.61789
Magnetization (Bohr magneton)= 1.99970621E+00
Total spin up = 8.99985311E+00 Total spin down = 7.00014689E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.16664 -1.88741 -1.88741 -1.88736 0.06017 0.06020 0.06098 0.13512
0.13574 0.79068 0.79079 0.79120
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99974
0.99964 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-3.16783 -1.88944 -1.88376 -1.88373 0.06369 0.08394 0.08853 0.08864
0.11026 0.36109 1.17970 1.19957
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-3.16781 -1.88945 -1.88376 -1.88375 0.06348 0.08394 0.08854 0.08860
0.11037 0.36099 1.18382 1.19966
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-3.16782 -1.88947 -1.88375 -1.88373 0.06350 0.08396 0.08853 0.08873
0.11029 0.36097 1.17956 1.19962
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-3.16782 -1.88947 -1.88376 -1.88374 0.06345 0.08397 0.08852 0.08870
0.11027 0.36101 1.19191 1.20040
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-3.16780 -1.88945 -1.88376 -1.88371 0.06362 0.08402 0.08853 0.08889
0.11031 0.36104 1.18094 1.19970
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-3.16782 -1.88942 -1.88375 -1.88371 0.06353 0.08396 0.08852 0.08862
0.11028 0.36102 1.18526 1.19966
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-3.16666 -1.88741 -1.88741 -1.88741 0.06017 0.06019 0.06029 0.13512
0.13533 0.79066 0.79068 0.79075
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99974
0.99971 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.07798 -1.80335 -1.80335 -1.80333 0.12090 0.12094 0.12113 0.20872
0.20889 0.78006 0.78009 0.78020
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-3.07929 -1.80547 -1.79900 -1.79896 0.12246 0.13107 0.15951 0.15966
0.18606 0.36151 1.15286 1.19440
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.50771 0.49908
0.00009 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-3.07928 -1.80551 -1.79900 -1.79900 0.12234 0.13116 0.15952 0.15964
0.18612 0.36140 1.15555 1.19434
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.50706 0.50021
0.00009 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-3.07928 -1.80551 -1.79900 -1.79894 0.12222 0.13107 0.15949 0.15961
0.18609 0.36133 1.15338 1.19449
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.50854 0.50185
0.00009 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-3.07925 -1.80549 -1.79900 -1.79898 0.12233 0.13114 0.15950 0.15957
0.18617 0.36141 1.15345 1.19435
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.50813 0.50428
0.00009 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-3.07926 -1.80549 -1.79900 -1.79895 0.12259 0.13115 0.15951 0.15990
0.18615 0.36142 1.15393 1.19435
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.50737 0.48591
0.00009 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-3.07927 -1.80540 -1.79900 -1.79890 0.12238 0.13166 0.15951 0.16030
0.18632 0.36206 1.15674 1.19506
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.50745 0.46320
0.00008 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-3.07797 -1.80335 -1.80335 -1.80333 0.12089 0.12093 0.12117 0.20872
0.20897 0.78003 0.78006 0.80336
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 3 -124.35003232111 4.77E-01 3.32E-01 3.59E+00 1.009
#electrons spin up= 8.504668, spin down= 7.495332, magnetization= 1.009336
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.46613 Average Vxc (hartree)= -0.59695
Magnetization (Bohr magneton)= 1.00933632E+00
Total spin up = 8.50466816E+00 Total spin down = 7.49533184E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75569 -1.50540 -1.50540 -1.50539 0.31449 0.31450 0.31474 0.48271
0.48271 0.91683 0.91690 0.91713
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00953
0.00953 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49770 0.26664 0.33481 0.39377 0.39392
0.44033 0.54297 1.27466 1.29973
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49771 0.26660 0.33524 0.39387 0.39406
0.44033 0.54309 1.27988 1.29994
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49771 0.26664 0.33479 0.39365 0.39370
0.44033 0.54299 1.27456 1.29973
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49771 0.26662 0.33532 0.39365 0.39419
0.44033 0.54296 1.28899 1.29965
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49770 0.26662 0.33478 0.39376 0.39419
0.44033 0.54313 1.27539 1.29996
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75770 -1.50766 -1.49771 -1.49770 0.26661 0.33530 0.39381 0.39412
0.44033 0.54296 1.28174 1.29982
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99987 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75569 -1.50540 -1.50540 -1.50540 0.31450 0.31450 0.31451 0.48271
0.48271 0.91674 0.91682 0.91700
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00954
0.00953 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.66687 -1.42156 -1.42155 -1.42155 0.35808 0.35809 0.35814 0.55541
0.55541 0.94351 0.94357 0.94365
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.66912 -1.42407 -1.41275 -1.41274 0.27205 0.37919 0.45917 0.45932
0.51612 0.60079 1.28174 1.31916
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83759 0.83249
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.66912 -1.42407 -1.41275 -1.41274 0.27204 0.37941 0.45919 0.46001
0.51612 0.60081 1.28379 1.31952
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83699 0.80680
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.66912 -1.42407 -1.41274 -1.41274 0.27204 0.37918 0.45916 0.45924
0.51612 0.60074 1.28205 1.31954
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83793 0.83517
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.66912 -1.42407 -1.41275 -1.41274 0.27203 0.37919 0.45915 0.45919
0.51612 0.60072 1.28217 1.31929
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83831 0.83690
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.66912 -1.42407 -1.41275 -1.41274 0.27204 0.37913 0.45911 0.46012
0.51612 0.60096 1.28221 1.31952
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83984 0.80248
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.66912 -1.42406 -1.41275 -1.41273 0.27201 0.37917 0.45914 0.45968
0.51612 0.60101 1.28385 1.31963
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.83869 0.81947
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.66681 -1.42155 -1.42155 -1.42152 0.35805 0.35809 0.35899 0.55541
0.55541 0.94342 0.94357 0.95630
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 4 -124.33516281895 1.49E-02 1.42E-02 1.80E-01 0.760
#electrons spin up= 8.380195, spin down= 7.619805, magnetization= 0.760390
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.41572 Average Vxc (hartree)= -0.59442
Magnetization (Bohr magneton)= 7.60389674E-01
Total spin up = 8.38019484E+00 Total spin down = 7.61980516E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.78949 -1.54604 -1.54604 -1.54604 0.29403 0.29404 0.29410 0.44645
0.44645 0.88257 0.88258 0.88271
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001
0.00001 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53932 0.25131 0.31258 0.36608 0.36613
0.40868 0.50840 1.24133 1.27016
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84025 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53932 0.25130 0.31268 0.36610 0.36611
0.40868 0.50840 1.24518 1.27021
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84026 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53932 0.25131 0.31257 0.36609 0.36611
0.40868 0.50840 1.24126 1.27017
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84026 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53930 0.25130 0.31266 0.36609 0.36620
0.40868 0.50840 1.25110 1.27017
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84026 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53932 0.25130 0.31260 0.36608 0.36611
0.40868 0.50840 1.24164 1.27019
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84026 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.79132 -1.54847 -1.53933 -1.53932 0.25130 0.31271 0.36610 0.36611
0.40868 0.50840 1.24647 1.27019
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.84025 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.78949 -1.54604 -1.54604 -1.54604 0.29403 0.29404 0.29404 0.44645
0.44645 0.88257 0.88258 0.88258
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001
0.00001 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74396 -1.50276 -1.50276 -1.50276 0.31773 0.31773 0.31777 0.47707
0.47707 0.88484 0.88485 0.88491
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.74593 -1.50531 -1.49539 -1.49538 0.24034 0.32640 0.40606 0.40613
0.45548 0.52850 1.22275 1.27113
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91402 0.91245
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.74593 -1.50531 -1.49539 -1.49539 0.24034 0.32643 0.40608 0.40616
0.45548 0.52850 1.22503 1.27116
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91370 0.91171
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.74593 -1.50531 -1.49538 -1.49538 0.24034 0.32639 0.40606 0.40611
0.45548 0.52850 1.22310 1.27127
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91400 0.91302
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.74593 -1.50531 -1.49539 -1.49538 0.24034 0.32638 0.40606 0.40610
0.45548 0.52849 1.22328 1.27113
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91399 0.91309
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.74593 -1.50531 -1.49539 -1.49538 0.24034 0.32639 0.40606 0.40614
0.45548 0.52850 1.22323 1.27114
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91404 0.91233
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.74593 -1.50530 -1.49539 -1.49538 0.24034 0.32647 0.40606 0.40615
0.45548 0.52851 1.22254 1.27122
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91399 0.91209
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74394 -1.50276 -1.50276 -1.50271 0.31773 0.31774 0.31815 0.47707
0.47707 0.88484 0.88485 0.88505
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 5 -124.33851642451 -3.35E-03 6.16E-03 9.35E-01 0.516
#electrons spin up= 8.258067, spin down= 7.741933, magnetization= 0.516133
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.44242 Average Vxc (hartree)= -0.59425
Magnetization (Bohr magneton)= 5.16133456E-01
Total spin up = 8.25806673E+00 Total spin down = 7.74193327E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75141 -1.51039 -1.51039 -1.51039 0.31223 0.31224 0.31224 0.47761
0.47761 0.89494 0.89496 0.89499
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50313 0.25509 0.33231 0.39255 0.39255
0.43917 0.53212 1.24759 1.27844
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50313 0.25509 0.33233 0.39255 0.39256
0.43917 0.53212 1.24778 1.27842
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50313 0.25509 0.33232 0.39255 0.39255
0.43917 0.53212 1.24758 1.27844
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50312 0.25509 0.33236 0.39255 0.39256
0.43917 0.53212 1.24707 1.27841
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50313 0.25509 0.33232 0.39254 0.39255
0.43917 0.53212 1.24712 1.27842
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75337 -1.51287 -1.50313 -1.50312 0.25509 0.33235 0.39255 0.39255
0.43917 0.53212 1.24709 1.27846
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.67742 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75141 -1.51039 -1.51039 -1.51039 0.31224 0.31224 0.31224 0.47761
0.47761 0.89494 0.89496 0.89496
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.71730 -1.47768 -1.47768 -1.47768 0.33252 0.33252 0.33253 0.49999
0.49999 0.90259 0.90259 0.90262
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25142 0.34338 0.42438 0.42439
0.47583 0.54921 1.23915 1.28545
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25142 0.34339 0.42439 0.42439
0.47583 0.54921 1.23901 1.28541
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25142 0.34338 0.42438 0.42439
0.47583 0.54921 1.23906 1.28545
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25141 0.34338 0.42438 0.42439
0.47583 0.54921 1.23908 1.28542
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25142 0.34338 0.42438 0.42439
0.47583 0.54921 1.23895 1.28540
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.71935 -1.48023 -1.46996 -1.46996 0.25142 0.34338 0.42438 0.42439
0.47583 0.54921 1.23884 1.28540
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99463 0.99461
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.71730 -1.47768 -1.47768 -1.47768 0.33252 0.33252 0.33252 0.49999
0.49999 0.90259 0.90259 0.90263
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 6 -124.33807426496 4.42E-04 3.15E-03 1.61E-02 0.489
#electrons spin up= 8.244490, spin down= 7.755510, magnetization= 0.488981
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42905 Average Vxc (hartree)= -0.59648
Magnetization (Bohr magneton)= 4.88980645E-01
Total spin up = 8.24449032E+00 Total spin down = 7.75550968E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77050 -1.52752 -1.52752 -1.52752 0.30284 0.30284 0.30284 0.46122
0.46122 0.88475 0.88476 0.88479
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31993 0.38084 0.38084
0.42614 0.51837 1.23519 1.27122
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65931 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31992 0.38083 0.38084
0.42614 0.51837 1.23496 1.27122
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65932 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31993 0.38083 0.38084
0.42614 0.51837 1.23518 1.27122
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65932 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31992 0.38084 0.38084
0.42614 0.51837 1.23525 1.27122
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65932 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31993 0.38083 0.38084
0.42614 0.51837 1.23526 1.27122
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65932 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77242 -1.52998 -1.52046 -1.52046 0.24839 0.31992 0.38083 0.38084
0.42614 0.51837 1.23494 1.27123
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65931 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77050 -1.52752 -1.52752 -1.52752 0.30284 0.30284 0.30284 0.46122
0.46122 0.88475 0.88476 0.88476
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75221 -1.50993 -1.50993 -1.50993 0.31473 0.31473 0.31474 0.47303
0.47303 0.88892 0.88892 0.88894
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39858
0.44629 0.52728 1.23151 1.27557
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39858
0.44629 0.52728 1.23166 1.27554
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39859
0.44629 0.52728 1.23157 1.27559
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39858
0.44629 0.52728 1.23154 1.27554
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39858
0.44629 0.52728 1.23158 1.27552
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75417 -1.51242 -1.50264 -1.50264 0.24719 0.32608 0.39858 0.39858
0.44629 0.52728 1.23149 1.27553
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.00736 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75221 -1.50993 -1.50993 -1.50993 0.31473 0.31474 0.31474 0.47303
0.47303 0.88892 0.88892 0.88893
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 7 -124.33790371102 1.71E-04 6.60E-05 1.56E-02 0.495
#electrons spin up= 8.247543, spin down= 7.752457, magnetization= 0.495087
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42733 Average Vxc (hartree)= -0.59752
Magnetization (Bohr magneton)= 4.95086968E-01
Total spin up = 8.24754348E+00 Total spin down = 7.75245652E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77407 -1.52929 -1.52929 -1.52929 0.30070 0.30070 0.30070 0.45932
0.45932 0.88447 0.88447 0.88447
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23462 1.27133
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23460 1.27133
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23462 1.27133
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23461 1.27133
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23460 1.27133
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77600 -1.53172 -1.52216 -1.52216 0.24667 0.31728 0.37889 0.37889
0.42435 0.51715 1.23460 1.27133
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66339 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77407 -1.52929 -1.52929 -1.52929 0.30070 0.30070 0.30070 0.45932
0.45932 0.88447 0.88447 0.88447
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75243 -1.50843 -1.50843 -1.50843 0.31617 0.31617 0.31617 0.47527
0.47527 0.89406 0.89406 0.89407
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75439 -1.51088 -1.50109 -1.50109 0.25180 0.32850 0.39906 0.39906
0.44651 0.53060 1.23843 1.28070
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.00334 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75243 -1.50843 -1.50843 -1.50843 0.31617 0.31617 0.31617 0.47527
0.47527 0.89406 0.89406 0.89407
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 8 -124.33785716112 4.65E-05 5.54E-05 2.60E-03 0.495
#electrons spin up= 8.247279, spin down= 7.752721, magnetization= 0.494558
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.43164 Average Vxc (hartree)= -0.59691
Magnetization (Bohr magneton)= 4.94557683E-01
Total spin up = 8.24727884E+00 Total spin down = 7.75272116E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76805 -1.52410 -1.52410 -1.52410 0.30353 0.30353 0.30353 0.46424
0.46424 0.88615 0.88615 0.88615
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23566 1.27244
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23565 1.27244
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23566 1.27244
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23566 1.27244
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23565 1.27244
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76999 -1.52654 -1.51691 -1.51691 0.24770 0.32082 0.38273 0.38273
0.42867 0.52088 1.23565 1.27244
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66304 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76805 -1.52410 -1.52410 -1.52410 0.30353 0.30353 0.30353 0.46424
0.46424 0.88615 0.88615 0.88615
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74771 -1.50445 -1.50445 -1.50445 0.31875 0.31875 0.31875 0.47802
0.47802 0.89554 0.89554 0.89554
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.74968 -1.50691 -1.49707 -1.49707 0.25213 0.33031 0.40268 0.40268
0.45060 0.53269 1.23877 1.28162
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.00367 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74771 -1.50445 -1.50445 -1.50445 0.31875 0.31875 0.31875 0.47802
0.47802 0.89554 0.89554 0.89554
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 9 -124.33784918077 7.98E-06 1.23E-05 3.88E-04 0.497
#electrons spin up= 8.248591, spin down= 7.751409, magnetization= 0.497181
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42915 Average Vxc (hartree)= -0.59704
Magnetization (Bohr magneton)= 4.97181205E-01
Total spin up = 8.24859060E+00 Total spin down = 7.75140940E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77119 -1.52690 -1.52690 -1.52690 0.30179 0.30179 0.30179 0.46185
0.46185 0.88482 0.88482 0.88482
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23469 1.27149
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23469 1.27149
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23469 1.27149
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23469 1.27149
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23468 1.27149
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77313 -1.52934 -1.51974 -1.51974 0.24693 0.31906 0.38047 0.38047
0.42615 0.51895 1.23469 1.27149
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66479 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77119 -1.52690 -1.52690 -1.52690 0.30179 0.30179 0.30179 0.46185
0.46185 0.88482 0.88482 0.88482
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74935 -1.50581 -1.50581 -1.50581 0.31818 0.31818 0.31818 0.47673
0.47673 0.89519 0.89519 0.89519
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23863 1.28149
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23862 1.28150
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23863 1.28150
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23862 1.28150
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23863 1.28150
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75132 -1.50827 -1.49846 -1.49846 0.25210 0.32950 0.40177 0.40177
0.44952 0.53175 1.23863 1.28150
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.00199 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74935 -1.50581 -1.50581 -1.50581 0.31818 0.31818 0.31818 0.47673
0.47673 0.89519 0.89519 0.89519
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 10 -124.33785069491 -1.51E-06 2.97E-06 1.93E-06 0.496
#electrons spin up= 8.248108, spin down= 7.751892, magnetization= 0.496215
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42980 Average Vxc (hartree)= -0.59702
Magnetization (Bohr magneton)= 4.96215120E-01
Total spin up = 8.24810756E+00 Total spin down = 7.75189244E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77041 -1.52619 -1.52619 -1.52619 0.30224 0.30224 0.30224 0.46245
0.46245 0.88514 0.88514 0.88514
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77234 -1.52863 -1.51903 -1.51903 0.24711 0.31950 0.38105 0.38105
0.42680 0.51944 1.23488 1.27173
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66414 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77041 -1.52619 -1.52619 -1.52619 0.30224 0.30224 0.30224 0.46245
0.46245 0.88514 0.88514 0.88514
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74918 -1.50570 -1.50570 -1.50570 0.31817 0.31817 0.31817 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75115 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40179 0.40179
0.44956 0.53184 1.23863 1.28144
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00260 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74918 -1.50570 -1.50570 -1.50570 0.31817 0.31817 0.31817 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 11 -124.33785076444 -6.95E-08 1.01E-07 6.92E-06 0.496
#electrons spin up= 8.248130, spin down= 7.751870, magnetization= 0.496260
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42974 Average Vxc (hartree)= -0.59702
Magnetization (Bohr magneton)= 4.96260330E-01
Total spin up = 8.24813016E+00 Total spin down = 7.75186984E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77047 -1.52626 -1.52626 -1.52626 0.30219 0.30219 0.30219 0.46241
0.46241 0.88508 0.88508 0.88508
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77241 -1.52870 -1.51909 -1.51909 0.24708 0.31947 0.38100 0.38100
0.42674 0.51940 1.23483 1.27169
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66417 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77047 -1.52626 -1.52626 -1.52626 0.30219 0.30219 0.30219 0.46241
0.46241 0.88508 0.88508 0.88508
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74923 -1.50575 -1.50575 -1.50575 0.31816 0.31816 0.31816 0.47682
0.47682 0.89517 0.89517 0.89517
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75120 -1.50821 -1.49839 -1.49839 0.25207 0.32955 0.40176 0.40176
0.44952 0.53179 1.23863 1.28144
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00257 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74923 -1.50575 -1.50575 -1.50575 0.31816 0.31816 0.31816 0.47682
0.47682 0.89517 0.89517 0.89517
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
ETOT 12 -124.33785074403 2.04E-08 1.80E-08 6.25E-08 0.496
#electrons spin up= 8.248077, spin down= 7.751923, magnetization= 0.496155
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42984 Average Vxc (hartree)= -0.59702
Magnetization (Bohr magneton)= 4.96154899E-01
Total spin up = 8.24807745E+00 Total spin down = 7.75192255E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77035 -1.52615 -1.52615 -1.52615 0.30226 0.30226 0.30226 0.46250
0.46250 0.88514 0.88514 0.88514
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77035 -1.52615 -1.52615 -1.52615 0.30226 0.30226 0.30226 0.46250
0.46250 0.88514 0.88514 0.88514
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74916 -1.50569 -1.50569 -1.50569 0.31818 0.31818 0.31818 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74916 -1.50569 -1.50569 -1.50569 0.31818 0.31818 0.31818 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92469895E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.92469895E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.92469895E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 1.799E-08 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 2.041E-08, res2: 6.246E-08, residm: 1.799E-08, diffor: null, }
etotal : -1.24337851E+02
entropy : 0.00000000E+00
fermie : 4.29835603E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.92469895E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.92469895E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.92469895E-05, ]
pressure_GPa: -2.3315E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.11532 7.777516 7.271231 15.048747 0.506285
---------------------------------------------------------------------
Sum: 7.777516 7.271231 15.048747 0.506285
Total magnetization (from the atomic spheres): 0.506285
Total magnetization (exact up - dn): 0.496136
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.545382222532625
Compensation charge over fine fft grid = 8.544998181006184
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.33868 0.23276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.23276 0.06902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.72526 0.00000 0.00000 0.09921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.72526 0.00000 0.00000 0.09921 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.72526 0.00000 0.00000 0.09921 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09921 0.00000 0.00000 2.95311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09921 0.00000 0.00000 2.95311 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.09921 0.00000 0.00000 2.95311 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15131 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15131 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15285 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15131 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.32587 0.22958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.22958 0.06933 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.71197 0.00000 0.00000 0.08279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71197 0.00000 0.00000 0.08279 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.71197 0.00000 0.00000 0.08279 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08279 0.00000 0.00000 2.96145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08279 0.00000 0.00000 2.96145 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08279 0.00000 0.00000 2.96145 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13702 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13702 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14428 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13702 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99660 -0.03015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.03015 0.83067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00535 0.00000 0.00000 -0.00765 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00535 0.00000 0.00000 -0.00765 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00535 0.00000 0.00000 -0.00765 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00765 0.00000 0.00000 0.00953 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00765 0.00000 0.00000 0.00953 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00765 0.00000 0.00000 0.00953 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92754 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92754 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51497 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.92754 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.99679 -0.02835 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.02835 0.83581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00541 0.00000 0.00000 -0.00736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00541 0.00000 0.00000 -0.00736 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00541 0.00000 0.00000 -0.00736 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00736 0.00000 0.00000 0.00979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00736 0.00000 0.00000 0.00979 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00736 0.00000 0.00000 0.00979 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74259 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74259 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.50833 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.74259 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.482E-10; max= 17.989E-09
0.2500 0.2500 0.2500 1 1.63766E-08 kpt; spin; max resid(k); each band:
2.55E-13 1.41E-09 1.41E-09 1.41E-09 1.15E-08 1.15E-08 1.15E-08 1.35E-11
1.35E-11 1.64E-08 1.63E-08 1.58E-08
-0.2500 0.2500 0.2500 1 1.65560E-08 kpt; spin; max resid(k); each band:
6.39E-10 8.72E-10 8.43E-10 1.05E-09 9.28E-09 1.28E-08 2.82E-09 1.78E-09
7.59E-13 2.89E-09 1.59E-08 1.66E-08
0.2500 -0.2500 0.2500 1 1.28737E-08 kpt; spin; max resid(k); each band:
6.38E-10 8.72E-10 5.67E-10 1.32E-09 9.28E-09 1.29E-08 5.02E-09 9.53E-10
7.59E-13 2.88E-09 9.06E-09 1.14E-08
-0.2500 -0.2500 0.2500 1 1.79886E-08 kpt; spin; max resid(k); each band:
6.39E-10 8.71E-10 9.33E-10 9.34E-10 9.28E-09 1.28E-08 1.99E-09 2.28E-09
7.59E-13 2.88E-09 1.09E-08 1.80E-08
0.2500 0.2500 -0.2500 1 1.45686E-08 kpt; spin; max resid(k); each band:
6.38E-10 8.72E-10 1.26E-09 6.21E-10 9.28E-09 1.28E-08 1.12E-09 4.24E-09
7.59E-13 2.89E-09 1.03E-08 1.46E-08
-0.2500 0.2500 -0.2500 1 1.56282E-08 kpt; spin; max resid(k); each band:
6.39E-10 8.72E-10 1.20E-09 6.65E-10 9.28E-09 1.28E-08 6.89E-10 5.73E-09
7.59E-13 2.88E-09 1.56E-08 1.22E-08
0.2500 -0.2500 -0.2500 1 1.78737E-08 kpt; spin; max resid(k); each band:
6.39E-10 8.73E-10 1.17E-09 7.03E-10 9.28E-09 1.24E-08 1.06E-09 4.80E-09
7.59E-13 2.88E-09 1.15E-08 1.79E-08
-0.2500 -0.2500 -0.2500 1 1.64724E-08 kpt; spin; max resid(k); each band:
2.56E-13 1.41E-09 1.41E-09 1.41E-09 1.15E-08 1.15E-08 1.14E-08 1.35E-11
1.35E-11 1.63E-08 1.65E-08 1.64E-08
0.2500 0.2500 0.2500 2 7.10181E-09 kpt; spin; max resid(k); each band:
8.15E-13 7.92E-10 8.05E-10 7.90E-10 4.97E-09 4.98E-09 4.97E-09 3.53E-14
3.53E-14 7.10E-09 5.95E-09 7.06E-09
-0.2500 0.2500 0.2500 2 1.04196E-08 kpt; spin; max resid(k); each band:
3.97E-10 5.37E-10 5.10E-10 6.46E-10 6.95E-09 1.04E-08 1.38E-09 7.41E-10
4.16E-13 2.17E-09 8.48E-09 4.71E-09
0.2500 -0.2500 0.2500 2 1.42702E-08 kpt; spin; max resid(k); each band:
3.97E-10 5.37E-10 6.69E-10 5.28E-10 7.00E-09 1.04E-08 6.00E-10 2.14E-09
4.16E-13 2.18E-09 1.43E-08 7.43E-09
-0.2500 -0.2500 0.2500 2 1.28361E-08 kpt; spin; max resid(k); each band:
3.98E-10 5.36E-10 5.32E-10 6.62E-10 6.95E-09 1.04E-08 1.03E-09 1.01E-09
4.16E-13 2.18E-09 1.28E-08 7.18E-09
0.2500 0.2500 -0.2500 2 1.23634E-08 kpt; spin; max resid(k); each band:
3.98E-10 5.37E-10 7.69E-10 4.21E-10 6.95E-09 1.04E-08 2.95E-10 2.83E-09
4.16E-13 2.18E-09 1.24E-08 7.59E-09
-0.2500 0.2500 -0.2500 2 1.13137E-08 kpt; spin; max resid(k); each band:
3.97E-10 5.37E-10 7.67E-10 4.13E-10 6.97E-09 1.04E-08 3.35E-10 2.76E-09
4.16E-13 2.17E-09 1.13E-08 6.38E-09
0.2500 -0.2500 -0.2500 2 1.17420E-08 kpt; spin; max resid(k); each band:
3.98E-10 5.36E-10 5.31E-10 6.50E-10 7.04E-09 1.04E-08 1.34E-09 7.68E-10
4.16E-13 2.12E-09 1.17E-08 6.85E-09
-0.2500 -0.2500 -0.2500 2 7.02796E-09 kpt; spin; max resid(k); each band:
8.15E-13 8.13E-10 8.03E-10 7.92E-10 4.99E-09 5.01E-09 4.94E-09 3.53E-14
3.53E-14 7.02E-09 7.03E-09 6.91E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.42984 Average Vxc (hartree)= -0.59702
Magnetization (Bohr magneton)= 4.96154899E-01
Total spin up = 8.24807745E+00 Total spin down = 7.75192255E+00
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77035 -1.52615 -1.52615 -1.52615 0.30226 0.30226 0.30226 0.46250
0.46250 0.88514 0.88514 0.88514
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77228 -1.52859 -1.51898 -1.51898 0.24712 0.31954 0.38109 0.38109
0.42684 0.51947 1.23487 1.27173
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66410 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77035 -1.52615 -1.52615 -1.52615 0.30226 0.30226 0.30226 0.46250
0.46250 0.88514 0.88514 0.88514
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74916 -1.50569 -1.50569 -1.50569 0.31818 0.31818 0.31818 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 3, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 4, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 5, nband= 12, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 6, nband= 12, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 7, nband= 12, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75113 -1.50816 -1.49834 -1.49834 0.25207 0.32958 0.40180 0.40180
0.44956 0.53184 1.23864 1.28144
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.00264 0.00000 0.00000 0.00000
kpt# 8, nband= 12, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74916 -1.50569 -1.50569 -1.50569 0.31818 0.31818 0.31818 0.47687
0.47687 0.89518 0.89518 0.89518
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5380E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4629E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 6.0178E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 6.0178E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 1.6000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.3164E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.2765E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 2.9571E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 2.9571E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 8.2479E+00
Spin down density [el/Bohr^3]
) Maximum= 1.2216E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.1865E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 3.0607E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 3.0607E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 7.7517E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 9.4844E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.0026E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= -1.2330E-03 at reduced coord. 0.7222 0.5000 0.2222
)Next minimum= -1.2330E-03 at reduced coord. 0.5000 0.7222 0.2222
Integrated= 4.9614E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.9320E-02 at reduced coord. 0.6111 0.6111 0.6111
)Next maximum= 5.9320E-02 at reduced coord. 0.0000 0.0000 0.6111
) Minimum= -1.9363E-02 at reduced coord. 0.7222 0.5000 0.2222
)Next minimum= -1.9363E-02 at reduced coord. 0.5000 0.7222 0.2222
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.27659234590034E+01
hartree : 1.85151448663266E+01
xc : -1.19953899464539E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
local_psp : -4.91464576597120E+01
spherical_terms : -7.49727480097560E+00
internal : -1.24335960202309E+02
'-kT*entropy' : -1.97893948008222E-03
total_energy : -1.24337939141789E+02
total_energy_eV : -3.38340739034854E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.18855050832708E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
xc_dc : -1.48452599711318E+01
spherical_terms : -1.06272006296499E+01
internal : -1.24335871804550E+02
'-kT*entropy' : -1.97893948008222E-03
total_energy_dc : -1.24337850744030E+02
total_energy_dc_eV : -3.38340498492319E+03
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 -0.000000000000 -0.000000000000 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92469895E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.92469895E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.92469895E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3315E+00 GPa]
- sigma(1 1)= 2.33152653E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33152653E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.33152653E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.11531574
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.80687083
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 80 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.58103235227 -1.226E+02 2.789E+01 1.602E+01
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.63610 Average Vxc (hartree)= -0.58131
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.39785 -1.73133 -1.43279 -1.41284 -1.29486 -1.25539 -1.21153 -1.09306
0.34643 0.36724 0.40910 0.46801 0.48584 0.50142 0.59003 0.61458
0.74127 0.79919 0.97277 1.02418 1.11624 1.21525 1.27166 2.28077
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99883
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.53583 -1.99547 -1.44023 -1.39660 -1.32097 -1.24998 -1.20969 -1.14749
0.29176 0.39408 0.45304 0.46979 0.48476 0.53053 0.57006 0.61736
0.64462 0.65364 0.74376 0.80892 1.46255 1.55131 1.83816 2.88194
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99598
0.11428 0.00656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.54855 -2.31571 -1.44330 -1.38806 -1.35908 -1.25455 -1.23655 -1.17955
0.33220 0.39297 0.41494 0.46748 0.50824 0.55029 0.58696 0.61511
0.64585 0.70527 0.79649 0.94671 1.42341 1.53923 1.73499 2.66284
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99850
0.08395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.56945 -2.24741 -1.42519 -1.39513 -1.33392 -1.26020 -1.23916 -1.20543
0.31125 0.39795 0.44134 0.46143 0.49896 0.51230 0.55648 0.63320
0.67317 0.74617 0.78189 0.88349 1.43300 1.58163 1.67673 2.20951
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.65938
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.59703 -2.44083 -1.44034 -1.40882 -1.38115 -1.29730 -1.27529 -1.14846
0.31779 0.39291 0.46052 0.48278 0.50487 0.55474 0.61024 0.62940
0.68072 0.75268 0.84399 0.96565 1.46225 1.61823 1.81885 2.29789
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99987 0.82833
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.53860 -2.35139 -1.44202 -1.41499 -1.33694 -1.29719 -1.26160 -1.22975
0.32773 0.38465 0.39943 0.45442 0.50854 0.52323 0.57528 0.61358
0.65309 0.69795 0.73732 0.98831 1.44450 1.53059 1.62672 2.90698
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99928
0.00814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.59787 -2.29481 -1.44441 -1.41684 -1.36804 -1.27466 -1.23117 -1.19908
0.31189 0.38056 0.43447 0.44630 0.48470 0.51375 0.53948 0.58922
0.63967 0.68629 0.80212 0.98962 1.37374 1.55904 1.77540 2.34772
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.30689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.65428 -2.31270 -1.41415 -1.38531 -1.29803 -1.27530 -1.24503 -1.18389
0.34126 0.36532 0.37987 0.46123 0.47883 0.49103 0.55318 0.60365
0.73122 0.74750 0.97604 1.06697 1.09750 1.19608 1.75555 2.33397
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 2 -124.33083896554 -1.750E+00 6.095E-02 6.912E+00
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.47763 Average Vxc (hartree)= -0.59275
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.73782 -2.63287 -1.50038 -1.49526 -1.49523 -1.40376 -1.39800 -1.39797
0.32594 0.32614 0.32635 0.36189 0.36208 0.36414 0.48749 0.49365
0.57517 0.57970 0.91267 0.91530 0.91612 0.93891 0.93917 0.94036
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08145 0.01171
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.73982 -2.63523 -1.49767 -1.49296 -1.48786 -1.40074 -1.39485 -1.38903
0.26361 0.26952 0.34217 0.39112 0.40644 0.40794 0.45340 0.46977
0.47345 0.53019 0.54758 0.61539 1.26665 1.27807 1.29798 1.30879
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99969 0.86671
0.72272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.73983 -2.63526 -1.49767 -1.49296 -1.48786 -1.40075 -1.39485 -1.38903
0.26361 0.26952 0.34216 0.39113 0.40645 0.40795 0.45341 0.46978
0.47345 0.53021 0.54762 0.61539 1.26846 1.27605 1.29882 1.30084
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99969 0.86645
0.72236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.73983 -2.63526 -1.50278 -1.48787 -1.48784 -1.40650 -1.38904 -1.38901
0.26276 0.26831 0.34666 0.39358 0.40614 0.40631 0.45525 0.46970
0.46996 0.53438 0.54415 0.61267 1.27272 1.27706 1.29637 1.30740
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99922 0.86874
0.86074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.73983 -2.63527 -1.50278 -1.48787 -1.48784 -1.40651 -1.38905 -1.38901
0.26275 0.26827 0.34664 0.39358 0.40615 0.40632 0.45526 0.46970
0.46995 0.53437 0.54412 0.61266 1.27072 1.28594 1.29619 1.30746
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99922 0.86872
0.86111 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.73984 -2.63527 -1.49767 -1.49296 -1.48786 -1.40074 -1.39485 -1.38903
0.26361 0.26955 0.34216 0.39112 0.40644 0.40795 0.45339 0.46978
0.47344 0.53021 0.54760 0.61543 1.27285 1.27950 1.30044 1.30388
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99969 0.86651
0.72281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.73983 -2.63527 -1.49767 -1.49296 -1.48786 -1.40074 -1.39485 -1.38903
0.26368 0.26954 0.34219 0.39112 0.40645 0.40794 0.45341 0.46979
0.47345 0.53020 0.54765 0.61543 1.26663 1.27787 1.29684 1.30399
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99969 0.86613
0.72233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.73784 -2.63294 -1.50039 -1.49527 -1.49523 -1.40377 -1.39800 -1.39797
0.32593 0.32611 0.32629 0.36190 0.36206 0.36413 0.48744 0.49366
0.57505 0.57968 0.91235 0.91551 0.91608 0.93888 0.93931 0.94644
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.08262 0.01168
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 3 -124.38416476170 -5.333E-02 8.215E-02 4.381E+00
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.33902 Average Vxc (hartree)= -0.60143
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.90238 -2.84654 -1.65179 -1.65177 -1.64540 -1.59862 -1.59859 -1.59377
0.22985 0.23382 0.23398 0.26119 0.26221 0.26239 0.35044 0.35475
0.39011 0.39538 0.83939 0.83964 0.84009 0.84657 0.84736 0.84835
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05323 0.01304
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.90396 -2.84826 -1.65407 -1.64627 -1.63986 -1.60103 -1.59236 -1.58752
0.21364 0.22145 0.24460 0.26760 0.28355 0.28860 0.32244 0.33127
0.33299 0.37361 0.44416 0.45967 1.19450 1.21548 1.23935 1.24650
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99049 0.86343
0.80292 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.90396 -2.84827 -1.65407 -1.64627 -1.63986 -1.60103 -1.59236 -1.58752
0.21363 0.22144 0.24462 0.26731 0.28341 0.28854 0.32244 0.33097
0.33273 0.37361 0.44417 0.45967 1.19016 1.21711 1.24524 1.24814
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99049 0.87258
0.81323 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.90396 -2.84826 -1.64770 -1.64629 -1.64627 -1.59622 -1.59238 -1.59236
0.21538 0.22351 0.24202 0.26405 0.28842 0.28858 0.31704 0.33275
0.33338 0.37156 0.44541 0.46196 1.18796 1.21705 1.23990 1.24557
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99906 0.81242
0.78729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.90396 -2.84826 -1.64770 -1.64629 -1.64626 -1.59622 -1.59238 -1.59236
0.21538 0.22352 0.24198 0.26486 0.28850 0.28885 0.31704 0.33279
0.33320 0.37156 0.44539 0.46195 1.19855 1.21520 1.23738 1.24579
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99906 0.81077
0.79482 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.90396 -2.84827 -1.65407 -1.64627 -1.63986 -1.60103 -1.59236 -1.58752
0.21363 0.22143 0.24478 0.26761 0.28343 0.28863 0.32244 0.33113
0.33286 0.37361 0.44418 0.45968 1.19471 1.22065 1.24278 1.24996
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99049 0.86764
0.80834 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.90396 -2.84827 -1.65407 -1.64627 -1.63986 -1.60103 -1.59237 -1.58752
0.21364 0.22144 0.24464 0.26744 0.28354 0.28858 0.32244 0.33125
0.33282 0.37361 0.44417 0.45968 1.19304 1.21544 1.23994 1.24595
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99049 0.86399
0.80989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.90237 -2.84653 -1.65179 -1.65177 -1.64540 -1.59861 -1.59859 -1.59374
0.22982 0.23382 0.23396 0.26141 0.26227 0.26237 0.35044 0.35474
0.39011 0.39538 0.83941 0.83958 0.84285 0.84631 0.84757 0.84808
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.05323 0.01308
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 4 -124.33350319104 5.066E-02 4.576E-02 9.766E-01
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.44001 Average Vxc (hartree)= -0.59499
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76157 -2.70644 -1.51870 -1.51868 -1.51651 -1.46648 -1.46646 -1.46499
0.30982 0.31121 0.31133 0.33492 0.33496 0.33514 0.47059 0.47181
0.51018 0.51197 0.89936 0.90001 0.90066 0.90728 0.90748 0.90783
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76352 -2.70854 -1.52109 -1.51151 -1.50932 -1.46904 -1.45848 -1.45699
0.25042 0.26058 0.32941 0.34941 0.38663 0.38847 0.43016 0.43049
0.43362 0.48378 0.52977 0.55779 1.24705 1.25493 1.28587 1.28845
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91820 0.91072
0.81659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76352 -2.70854 -1.52109 -1.51151 -1.50932 -1.46904 -1.45848 -1.45699
0.25042 0.26058 0.32941 0.34941 0.38654 0.38845 0.43014 0.43040
0.43362 0.48378 0.52977 0.55778 1.24430 1.25578 1.28577 1.28715
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91859 0.91292
0.81658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76351 -2.70854 -1.51891 -1.51152 -1.51151 -1.46757 -1.45849 -1.45847
0.25087 0.26099 0.32883 0.34823 0.38839 0.38855 0.43037 0.43052
0.43159 0.48342 0.53031 0.55866 1.24329 1.25644 1.28527 1.28765
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91341 0.91007
0.88313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76351 -2.70854 -1.51891 -1.51152 -1.51150 -1.46757 -1.45849 -1.45847
0.25087 0.26098 0.32883 0.34829 0.38833 0.38847 0.43038 0.43050
0.43159 0.48342 0.53031 0.55866 1.24635 1.25499 1.28529 1.28734
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91321 0.91050
0.88313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76352 -2.70854 -1.52109 -1.51151 -1.50932 -1.46904 -1.45848 -1.45699
0.25042 0.26058 0.32942 0.34941 0.38655 0.38849 0.43017 0.43042
0.43362 0.48378 0.52977 0.55778 1.24685 1.25898 1.28623 1.28912
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91781 0.91235
0.81658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76352 -2.70854 -1.52109 -1.51151 -1.50932 -1.46904 -1.45848 -1.45699
0.25043 0.26058 0.32941 0.34941 0.38657 0.38848 0.43020 0.43042
0.43362 0.48378 0.52977 0.55779 1.24624 1.25506 1.28524 1.28677
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91729 0.91231
0.81659 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76157 -2.70644 -1.51870 -1.51868 -1.51651 -1.46648 -1.46646 -1.46499
0.30981 0.31121 0.31133 0.33493 0.33501 0.33518 0.47059 0.47181
0.51018 0.51197 0.89918 0.90017 0.90049 0.90729 0.90739 0.90823
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 5 -124.33652165620 -3.018E-03 5.775E-03 2.089E-01
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42623 Average Vxc (hartree)= -0.59648
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77375 -2.74113 -1.53020 -1.52879 -1.52878 -1.49895 -1.49735 -1.49734
0.30113 0.30118 0.30188 0.32145 0.32151 0.32217 0.46005 0.46105
0.48136 0.48257 0.88777 0.88781 0.88829 0.89532 0.89547 0.89593
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77567 -2.74313 -1.53120 -1.52312 -1.52168 -1.49984 -1.49146 -1.48984
0.24911 0.25132 0.31964 0.33107 0.37770 0.37870 0.40840 0.40943
0.42254 0.45759 0.51932 0.53525 1.23646 1.24073 1.27477 1.28102
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99416 0.99125
0.69883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77567 -2.74313 -1.53120 -1.52312 -1.52168 -1.49984 -1.49146 -1.48984
0.24911 0.25132 0.31964 0.33106 0.37770 0.37870 0.40839 0.40943
0.42255 0.45759 0.51932 0.53524 1.23586 1.24069 1.27491 1.27553
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99419 0.99126
0.69879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77567 -2.74313 -1.53262 -1.52169 -1.52168 -1.50143 -1.48984 -1.48984
0.24870 0.25092 0.32015 0.33170 0.37771 0.37776 0.40840 0.40846
0.42363 0.45874 0.51897 0.53476 1.23639 1.24086 1.27477 1.28038
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99416 0.99402
0.64331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77567 -2.74313 -1.53262 -1.52169 -1.52168 -1.50143 -1.48984 -1.48984
0.24870 0.25092 0.32015 0.33172 0.37771 0.37776 0.40839 0.40845
0.42363 0.45874 0.51897 0.53476 1.23663 1.24088 1.27454 1.28106
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99417 0.99403
0.64335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77567 -2.74313 -1.53120 -1.52312 -1.52168 -1.49984 -1.49146 -1.48984
0.24911 0.25132 0.31964 0.33107 0.37770 0.37870 0.40840 0.40943
0.42255 0.45759 0.51932 0.53524 1.23615 1.24151 1.27503 1.27757
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99416 0.99123
0.69879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77567 -2.74313 -1.53120 -1.52312 -1.52168 -1.49984 -1.49146 -1.48984
0.24911 0.25132 0.31964 0.33106 0.37770 0.37870 0.40839 0.40943
0.42254 0.45759 0.51932 0.53525 1.23578 1.24078 1.27445 1.27909
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99418 0.99126
0.69883 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77375 -2.74113 -1.53020 -1.52879 -1.52878 -1.49895 -1.49735 -1.49734
0.30113 0.30118 0.30188 0.32145 0.32152 0.32220 0.46005 0.46105
0.48136 0.48257 0.88777 0.88781 0.88829 0.89529 0.89538 0.89584
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 6 -124.33804257118 -1.521E-03 1.189E-03 1.505E-01
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42272 Average Vxc (hartree)= -0.59757
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77891 -2.76698 -1.53452 -1.53452 -1.53270 -1.52300 -1.52300 -1.52049
0.29863 0.29886 0.29886 0.30754 0.30888 0.30889 0.45442 0.45647
0.46039 0.46216 0.88285 0.88285 0.88333 0.88533 0.88581 0.88587
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.78081 -2.76891 -1.53694 -1.52749 -1.52566 -1.52544 -1.51583 -1.51330
0.24551 0.24698 0.31590 0.31821 0.37511 0.37571 0.38832 0.39022
0.42050 0.43674 0.51400 0.51836 1.22990 1.23436 1.27090 1.27364
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62311 0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.78081 -2.76891 -1.53694 -1.52749 -1.52566 -1.52544 -1.51583 -1.51330
0.24551 0.24698 0.31590 0.31821 0.37511 0.37571 0.38831 0.39022
0.42050 0.43673 0.51400 0.51836 1.23011 1.23436 1.27078 1.27123
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62308 0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.78082 -2.76891 -1.53513 -1.52749 -1.52749 -1.52294 -1.51584 -1.51583
0.24602 0.24756 0.31452 0.31723 0.37574 0.37575 0.39017 0.39020
0.41979 0.43466 0.51498 0.51922 1.22971 1.23318 1.27096 1.27353
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66064 0.04570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.78082 -2.76891 -1.53513 -1.52749 -1.52749 -1.52294 -1.51584 -1.51583
0.24602 0.24756 0.31452 0.31724 0.37574 0.37575 0.39017 0.39020
0.41979 0.43466 0.51498 0.51922 1.22947 1.23319 1.27087 1.27398
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66064 0.04570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.78081 -2.76891 -1.53694 -1.52749 -1.52566 -1.52544 -1.51583 -1.51330
0.24551 0.24698 0.31590 0.31821 0.37511 0.37571 0.38832 0.39022
0.42050 0.43673 0.51400 0.51836 1.22996 1.23444 1.27076 1.27205
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62308 0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.78081 -2.76891 -1.53694 -1.52749 -1.52566 -1.52544 -1.51583 -1.51330
0.24551 0.24698 0.31590 0.31821 0.37511 0.37571 0.38832 0.39022
0.42050 0.43674 0.51400 0.51836 1.22992 1.23437 1.27065 1.27264
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62311 0.02374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77891 -2.76698 -1.53452 -1.53452 -1.53270 -1.52300 -1.52300 -1.52049
0.29863 0.29886 0.29887 0.30755 0.30888 0.30889 0.45442 0.45647
0.46039 0.46216 0.88285 0.88285 0.88333 0.88524 0.88581 0.88584
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 7 -124.33783762584 2.049E-04 1.421E-03 7.537E-03
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.43298 Average Vxc (hartree)= -0.59693
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76668 -2.74721 -1.52284 -1.52284 -1.52263 -1.50408 -1.50408 -1.50370
0.30433 0.30438 0.30438 0.31872 0.31893 0.31893 0.46513 0.46531
0.47891 0.47916 0.88677 0.88678 0.88678 0.89599 0.89610 0.89610
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76863 -2.74919 -1.52528 -1.51563 -1.51542 -1.50654 -1.49670 -1.49632
0.24775 0.25276 0.32140 0.33122 0.38388 0.38398 0.40248 0.40278
0.43010 0.45066 0.52164 0.53358 1.23597 1.23992 1.27344 1.28092
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.65815 0.00620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76863 -2.74919 -1.52528 -1.51563 -1.51542 -1.50654 -1.49670 -1.49632
0.24775 0.25276 0.32140 0.33122 0.38388 0.38398 0.40248 0.40278
0.43010 0.45066 0.52164 0.53358 1.23597 1.24005 1.27326 1.27433
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.65815 0.00620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76863 -2.74919 -1.52507 -1.51563 -1.51563 -1.50617 -1.49670 -1.49670
0.24782 0.25284 0.32129 0.33110 0.38398 0.38399 0.40277 0.40277
0.42998 0.45034 0.52170 0.53370 1.23586 1.23987 1.27321 1.28034
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66430 0.00704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76863 -2.74919 -1.52507 -1.51563 -1.51563 -1.50617 -1.49670 -1.49670
0.24782 0.25284 0.32129 0.33110 0.38398 0.38398 0.40277 0.40277
0.42998 0.45034 0.52170 0.53370 1.23586 1.23990 1.27299 1.28169
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66430 0.00704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76863 -2.74919 -1.52528 -1.51563 -1.51542 -1.50654 -1.49670 -1.49632
0.24775 0.25276 0.32140 0.33122 0.38388 0.38398 0.40248 0.40278
0.43010 0.45066 0.52164 0.53358 1.23603 1.23993 1.27327 1.27620
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.65815 0.00620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76863 -2.74919 -1.52528 -1.51563 -1.51542 -1.50654 -1.49670 -1.49632
0.24775 0.25276 0.32140 0.33122 0.38388 0.38398 0.40249 0.40278
0.43010 0.45066 0.52164 0.53358 1.23598 1.23985 1.27290 1.27807
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.65815 0.00620 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76668 -2.74721 -1.52284 -1.52284 -1.52263 -1.50408 -1.50408 -1.50370
0.30433 0.30438 0.30438 0.31872 0.31893 0.31893 0.46513 0.46531
0.47891 0.47916 0.88677 0.88678 0.88679 0.89595 0.89609 0.89612
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 8 -124.33784988153 -1.226E-05 1.374E-02 3.204E-04
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.43015 Average Vxc (hartree)= -0.59700
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77000 -2.74840 -1.52585 -1.52584 -1.52584 -1.50502 -1.50502 -1.50495
0.30246 0.30247 0.30250 0.31846 0.31852 0.31853 0.46269 0.46270
0.47765 0.47767 0.88536 0.88537 0.88538 0.89541 0.89547 0.89548
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77194 -2.75038 -1.52828 -1.51869 -1.51867 -1.50748 -1.49765 -1.49758
0.24721 0.25226 0.31967 0.33014 0.38135 0.38139 0.40219 0.40228
0.42714 0.45010 0.51965 0.53246 1.23508 1.23889 1.27191 1.27522
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66493 0.00239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77194 -2.75038 -1.52828 -1.51869 -1.51867 -1.50748 -1.49765 -1.49758
0.24721 0.25226 0.31967 0.33014 0.38135 0.38139 0.40219 0.40228
0.42714 0.45010 0.51965 0.53246 1.23508 1.23888 1.27194 1.27199
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66493 0.00239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77194 -2.75038 -1.52829 -1.51867 -1.51867 -1.50741 -1.49765 -1.49765
0.24722 0.25226 0.31967 0.33014 0.38135 0.38136 0.40227 0.40228
0.42717 0.45001 0.51964 0.53247 1.23506 1.23890 1.27202 1.27381
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66312 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77194 -2.75038 -1.52829 -1.51867 -1.51867 -1.50741 -1.49765 -1.49765
0.24722 0.25226 0.31967 0.33014 0.38135 0.38136 0.40227 0.40228
0.42717 0.45001 0.51964 0.53247 1.23506 1.23891 1.27196 1.27708
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66312 0.00248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77194 -2.75038 -1.52828 -1.51869 -1.51867 -1.50748 -1.49765 -1.49758
0.24721 0.25226 0.31967 0.33014 0.38135 0.38139 0.40219 0.40228
0.42714 0.45010 0.51965 0.53246 1.23508 1.23888 1.27203 1.27255
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66493 0.00239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77194 -2.75038 -1.52828 -1.51869 -1.51867 -1.50748 -1.49765 -1.49758
0.24721 0.25226 0.31967 0.33014 0.38135 0.38139 0.40219 0.40228
0.42714 0.45010 0.51965 0.53246 1.23508 1.23888 1.27189 1.27325
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66493 0.00239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77000 -2.74840 -1.52585 -1.52584 -1.52584 -1.50502 -1.50502 -1.50495
0.30246 0.30247 0.30250 0.31846 0.31852 0.31853 0.46269 0.46270
0.47765 0.47767 0.88536 0.88537 0.88538 0.89541 0.89547 0.89548
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 9 -124.33785035956 -4.780E-07 9.792E-04 2.137E-04
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42980 Average Vxc (hartree)= -0.59703
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77043 -2.74963 -1.52621 -1.52621 -1.52621 -1.50613 -1.50613 -1.50611
0.30219 0.30219 0.30221 0.31796 0.31799 0.31799 0.46244 0.46245
0.47646 0.47647 0.88496 0.88496 0.88499 0.89510 0.89513 0.89513
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50860 -1.49879 -1.49876
0.24698 0.25209 0.31945 0.32935 0.38105 0.38107 0.40145 0.40148
0.42680 0.44920 0.51940 0.53152 1.23463 1.23868 1.27163 1.27304
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50860 -1.49879 -1.49876
0.24698 0.25209 0.31945 0.32935 0.38105 0.38107 0.40145 0.40148
0.42680 0.44920 0.51940 0.53152 1.23463 1.23868 1.27162 1.27165
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50857 -1.49879 -1.49879
0.24698 0.25209 0.31943 0.32935 0.38105 0.38105 0.40148 0.40148
0.42682 0.44916 0.51941 0.53153 1.23461 1.23869 1.27166 1.27214
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66298 0.00309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50857 -1.49879 -1.49879
0.24698 0.25209 0.31943 0.32935 0.38105 0.38105 0.40148 0.40148
0.42682 0.44916 0.51941 0.53153 1.23461 1.23869 1.27166 1.27176
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66298 0.00309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50860 -1.49879 -1.49876
0.24698 0.25209 0.31945 0.32935 0.38105 0.38107 0.40145 0.40148
0.42680 0.44920 0.51940 0.53152 1.23463 1.23868 1.27166 1.27176
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77236 -2.75160 -1.52865 -1.51905 -1.51905 -1.50860 -1.49879 -1.49876
0.24698 0.25209 0.31945 0.32935 0.38105 0.38107 0.40145 0.40148
0.42680 0.44920 0.51940 0.53152 1.23463 1.23868 1.27163 1.27186
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77043 -2.74963 -1.52621 -1.52621 -1.52621 -1.50613 -1.50613 -1.50611
0.30219 0.30219 0.30221 0.31796 0.31799 0.31799 0.46244 0.46245
0.47646 0.47647 0.88496 0.88496 0.88499 0.89510 0.89513 0.89513
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 10 -124.33785050069 -1.411E-07 3.071E-04 1.232E-05
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42984 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77036 -2.74913 -1.52615 -1.52615 -1.52615 -1.50566 -1.50566 -1.50565
0.30219 0.30219 0.30220 0.31826 0.31827 0.31827 0.46252 0.46252
0.47688 0.47688 0.88495 0.88495 0.88496 0.89538 0.89539 0.89540
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50812 -1.49831 -1.49830
0.24695 0.25225 0.31948 0.32966 0.38107 0.38108 0.40183 0.40184
0.42684 0.44959 0.51945 0.53187 1.23461 1.23891 1.27161 1.27232
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66420 0.00260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50812 -1.49831 -1.49830
0.24695 0.25225 0.31948 0.32966 0.38107 0.38108 0.40183 0.40184
0.42684 0.44959 0.51945 0.53187 1.23461 1.23891 1.27161 1.27163
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66420 0.00260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50811 -1.49831 -1.49831
0.24695 0.25225 0.31947 0.32966 0.38107 0.38108 0.40184 0.40184
0.42684 0.44958 0.51945 0.53187 1.23461 1.23892 1.27163 1.27177
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50811 -1.49831 -1.49831
0.24695 0.25225 0.31947 0.32966 0.38107 0.38108 0.40184 0.40184
0.42684 0.44958 0.51945 0.53187 1.23461 1.23892 1.27162 1.27164
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50812 -1.49831 -1.49830
0.24695 0.25225 0.31948 0.32966 0.38107 0.38108 0.40183 0.40184
0.42684 0.44959 0.51945 0.53187 1.23461 1.23891 1.27162 1.27168
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66420 0.00260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77229 -2.75110 -1.52859 -1.51899 -1.51899 -1.50812 -1.49831 -1.49830
0.24695 0.25225 0.31948 0.32966 0.38107 0.38108 0.40183 0.40184
0.42684 0.44959 0.51945 0.53187 1.23461 1.23891 1.27161 1.27166
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66420 0.00260 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77036 -2.74913 -1.52615 -1.52615 -1.52615 -1.50566 -1.50566 -1.50565
0.30219 0.30219 0.30220 0.31826 0.31827 0.31827 0.46252 0.46252
0.47688 0.47688 0.88495 0.88495 0.88496 0.89538 0.89539 0.89540
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 11 -124.33785065059 -1.499E-07 6.886E-05 4.585E-07
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42984 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77036 -2.74920 -1.52616 -1.52616 -1.52616 -1.50573 -1.50573 -1.50573
0.30220 0.30220 0.30221 0.31821 0.31822 0.31822 0.46250 0.46251
0.47683 0.47683 0.88496 0.88496 0.88497 0.89533 0.89534 0.89534
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77229 -2.75117 -1.52860 -1.51899 -1.51899 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31947 0.32963 0.38108 0.38109 0.40176 0.40177
0.42685 0.44952 0.51944 0.53183 1.23462 1.23888 1.27162 1.27196
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66406 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77229 -2.75117 -1.52860 -1.51899 -1.51899 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31947 0.32963 0.38108 0.38109 0.40176 0.40177
0.42685 0.44952 0.51944 0.53183 1.23462 1.23888 1.27162 1.27164
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66406 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77229 -2.75117 -1.52859 -1.51899 -1.51899 -1.50819 -1.49838 -1.49838
0.24696 0.25223 0.31947 0.32963 0.38108 0.38109 0.40177 0.40177
0.42685 0.44951 0.51944 0.53183 1.23461 1.23888 1.27164 1.27169
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66399 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77229 -2.75117 -1.52859 -1.51899 -1.51899 -1.50819 -1.49838 -1.49838
0.24696 0.25223 0.31947 0.32963 0.38108 0.38109 0.40177 0.40177
0.42685 0.44951 0.51944 0.53183 1.23461 1.23888 1.27162 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66399 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77229 -2.75117 -1.52860 -1.51899 -1.51899 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31947 0.32963 0.38108 0.38109 0.40176 0.40177
0.42685 0.44952 0.51944 0.53183 1.23462 1.23888 1.27162 1.27166
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66406 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77229 -2.75117 -1.52860 -1.51899 -1.51899 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31947 0.32963 0.38108 0.38109 0.40176 0.40177
0.42685 0.44952 0.51944 0.53183 1.23462 1.23888 1.27162 1.27164
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66406 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77036 -2.74920 -1.52616 -1.52616 -1.52616 -1.50573 -1.50573 -1.50573
0.30220 0.30220 0.30221 0.31821 0.31822 0.31822 0.46250 0.46251
0.47683 0.47683 0.88496 0.88496 0.88497 0.89533 0.89534 0.89534
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 12 -124.33785057022 8.037E-08 5.950E-05 1.150E-08
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74919 -1.52613 -1.52613 -1.52613 -1.50572 -1.50572 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47684 0.47684 0.88497 0.88497 0.88498 0.89535 0.89535 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27179
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27164 1.27166
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74919 -1.52613 -1.52613 -1.52613 -1.50572 -1.50572 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47684 0.47684 0.88497 0.88497 0.88498 0.89535 0.89535 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.94557966E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.94557966E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.92872904E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 5.950E-05 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 8.037E-08, res2: 1.150E-08, residm: 5.950E-05, diffor: null, }
etotal : -1.24337851E+02
entropy : 0.00000000E+00
fermie : 4.29867287E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.94557966E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.94557966E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.92872904E-05, ]
pressure_GPa: -2.3360E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 15.048749 0.000000 0.000000 0.505607
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.000000 0.505607
Total magnetization (exact) -0.000000 -0.000000 0.496020
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.545393510516121
Compensation charge over fine fft grid = 8.544996481962022
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.33867 0.23276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.23276 0.06902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -1.72524 0.00000 0.00000 0.09920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.72524 0.00000 0.00000 0.09919 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.72524 0.00000 0.00000 0.09920 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09920 0.00000 0.00000 2.95312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09919 0.00000 0.00000 2.95312 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.09920 0.00000 0.00000 2.95312 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15130 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15130 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15284 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15130 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.32589 0.22958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.22958 0.06933 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -1.71199 0.00000 0.00000 0.08281 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71198 0.00000 0.00000 0.08281 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.71199 0.00000 0.00000 0.08281 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08281 0.00000 0.00000 2.96144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08281 0.00000 0.00000 2.96144 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08281 0.00000 0.00000 2.96144 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13703 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13703 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14429 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13703 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
1.99339 -0.05849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.05849 1.66648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.02330 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
-0.00019 -0.00182 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00182 -0.00504 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00030 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00026 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.18477 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.18477 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00634 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18477 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.114E-08; max= 59.496E-06
0.2500 0.2500 0.2500 1 1.53904E-09 kpt; spin; max resid(k); each band:
1.25E-12 5.14E-11 1.72E-10 1.72E-10 1.56E-10 4.86E-11 4.85E-11 3.08E-11
1.07E-09 1.17E-09 1.14E-09 9.27E-11 8.39E-11 5.53E-11 6.16E-12 3.21E-12
6.19E-12 4.45E-11 1.19E-09 1.51E-09 1.54E-09 2.01E-10 2.57E-10 1.72E-10
-0.2500 0.2500 0.2500 1 5.94965E-05 kpt; spin; max resid(k); each band:
6.93E-11 9.28E-11 1.13E-10 1.49E-10 1.24E-10 2.91E-11 1.67E-11 1.08E-11
8.31E-10 1.30E-10 2.12E-09 8.96E-11 4.91E-10 4.87E-10 3.37E-11 2.33E-11
2.19E-12 2.95E-12 3.52E-10 3.98E-11 1.89E-09 1.92E-09 2.94E-07 5.95E-05
0.2500 -0.2500 0.2500 1 7.89651E-09 kpt; spin; max resid(k); each band:
6.91E-11 9.24E-11 1.13E-10 1.51E-10 1.24E-10 2.91E-11 1.68E-11 1.17E-11
8.31E-10 1.30E-10 2.13E-09 6.22E-11 4.98E-10 5.15E-10 3.06E-11 2.53E-11
2.17E-12 2.97E-12 3.53E-10 4.05E-11 2.21E-09 3.92E-10 7.90E-09 2.83E-09
-0.2500 -0.2500 0.2500 1 1.04052E-05 kpt; spin; max resid(k); each band:
7.52E-11 1.06E-10 9.91E-11 1.56E-10 1.58E-10 1.70E-11 1.43E-11 1.46E-11
6.63E-10 5.59E-11 2.00E-09 8.54E-11 5.64E-10 5.27E-10 2.21E-11 2.30E-11
2.29E-12 1.85E-12 3.10E-10 1.29E-10 3.51E-09 8.37E-10 8.25E-07 1.04E-05
0.2500 0.2500 -0.2500 1 5.70666E-07 kpt; spin; max resid(k); each band:
7.57E-11 1.08E-10 8.74E-11 1.58E-10 1.59E-10 1.79E-11 1.53E-11 1.52E-11
6.91E-10 9.07E-11 2.25E-09 9.94E-11 5.79E-10 5.78E-10 1.67E-11 1.71E-11
1.42E-12 7.45E-12 3.33E-10 1.34E-10 2.22E-09 3.39E-10 5.48E-07 5.71E-07
-0.2500 0.2500 -0.2500 1 2.78405E-06 kpt; spin; max resid(k); each band:
6.90E-11 9.24E-11 1.13E-10 1.51E-10 1.25E-10 2.91E-11 1.91E-11 1.24E-11
8.33E-10 1.30E-10 2.13E-09 6.09E-11 4.91E-10 5.14E-10 2.89E-11 2.46E-11
2.15E-12 2.93E-12 3.54E-10 4.05E-11 1.90E-09 3.34E-10 5.61E-07 2.78E-06
0.2500 -0.2500 -0.2500 1 1.04332E-06 kpt; spin; max resid(k); each band:
6.91E-11 9.24E-11 1.13E-10 1.50E-10 1.25E-10 2.91E-11 1.58E-11 1.31E-11
8.33E-10 1.29E-10 2.13E-09 8.97E-11 4.96E-10 5.11E-10 2.92E-11 2.48E-11
2.15E-12 2.94E-12 3.54E-10 4.01E-11 2.89E-09 7.70E-10 4.11E-07 1.04E-06
-0.2500 -0.2500 -0.2500 1 1.47372E-09 kpt; spin; max resid(k); each band:
1.25E-12 5.14E-11 1.72E-10 1.72E-10 1.56E-10 4.90E-11 4.92E-11 3.05E-11
1.13E-09 1.14E-09 1.12E-09 9.41E-11 8.12E-11 5.85E-11 6.09E-12 3.21E-12
6.26E-12 4.43E-11 1.47E-09 1.46E-09 1.33E-09 2.51E-10 1.64E-10 2.31E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 7.6629E-29; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74919 -1.52613 -1.52613 -1.52613 -1.50572 -1.50572 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47684 0.47684 0.88497 0.88497 0.88498 0.89535 0.89535 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27179
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27164 1.27166
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75116 -1.52857 -1.51896 -1.51896 -1.50818 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40178
0.42687 0.44953 0.51947 0.53184 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74919 -1.52613 -1.52613 -1.52613 -1.50572 -1.50572 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47684 0.47684 0.88497 0.88497 0.88498 0.89535 0.89535 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5380E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4629E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 6.0178E-02 at reduced coord. 0.5000 0.0000 0.5000
)Next minimum= 6.0178E-02 at reduced coord. 0.0000 0.5000 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 2.2958E-07 at reduced coord. 0.3889 0.1667 0.5000
)Next maximum= 2.2958E-07 at reduced coord. 0.3333 0.8333 0.2222
) Minimum= -2.2958E-07 at reduced coord. 0.6667 0.8889 0.5000
)Next minimum= -2.2958E-07 at reduced coord. 0.6111 0.1111 0.7778
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
) Maximum= 2.2958E-07 at reduced coord. 0.1667 0.6667 0.7778
)Next maximum= 2.2958E-07 at reduced coord. 0.8333 0.6111 0.5000
) Minimum= -2.2958E-07 at reduced coord. 0.8889 0.3889 0.2222
)Next minimum= -2.2958E-07 at reduced coord. 0.1111 0.3333 0.5000
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
) Maximum= 9.4646E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9839E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= -1.1803E-03 at reduced coord. 0.7222 0.5000 0.2222
)Next minimum= -1.1803E-03 at reduced coord. 0.5000 0.7222 0.2222
Integrated= 4.9602E-01
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 9.4646E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9839E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 2.7963E-05 at reduced coord. 0.9444 0.3333 0.2778
)Next minimum= 2.7963E-05 at reduced coord. 0.3333 0.9444 0.2778
Integrated= 5.2011E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.9244E-02 at reduced coord. 0.6111 0.6111 0.6111
)Next maximum= 5.9244E-02 at reduced coord. 0.0000 0.0000 0.6111
) Minimum= 2.1650E-04 at reduced coord. 0.9444 0.3333 0.2778
)Next minimum= 2.1650E-04 at reduced coord. 0.3333 0.9444 0.2778
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.27659099785875E+01
hartree : 1.85151171904866E+01
xc : -1.19953749468030E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
local_psp : -4.91464207852077E+01
spherical_terms : -7.49720413170718E+00
internal : -1.24335878815141E+02
'-kT*entropy' : -1.98018723106745E-03
total_energy : -1.24337859002372E+02
total_energy_eV : -3.38340520964411E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.18854776011334E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
xc_dc : -1.48452526732088E+01
spherical_terms : -1.06272339881452E+01
internal : -1.24335870382985E+02
'-kT*entropy' : -1.98018723106745E-03
total_energy_dc : -1.24337850570216E+02
total_energy_dc_eV : -3.38340498019347E+03
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000000 -0.000000000000 0.000000000033
residual contribution to red. grads
1 -0.000000000000 0.000000000000 -0.000000000033
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.94557966E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.94557966E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.92872904E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3360E+00 GPa]
- sigma(1 1)= 2.33766985E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.33766985E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.33271223E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 80 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.57573083482 -1.226E+02 2.131E+01 1.891E+01
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.64674 Average Vxc (hartree)= -0.58131
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.63555 -2.09942 -1.42604 -1.39755 -1.33233 -1.26249 -1.24410 -1.13637
0.34433 0.36995 0.39436 0.45322 0.46253 0.48983 0.53401 0.63729
0.69915 0.77247 0.95074 0.99080 1.17022 1.26651 1.83552 2.28562
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90932
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.47789 -2.19788 -1.42767 -1.39400 -1.38022 -1.25440 -1.22017 -1.11323
0.32842 0.41168 0.43019 0.46333 0.49585 0.52264 0.57546 0.60298
0.65743 0.71597 0.75140 0.90984 1.48555 1.58841 2.05733 2.77981
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.06522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.52304 -2.42550 -1.43194 -1.38396 -1.35476 -1.26656 -1.25052 -1.17264
0.30776 0.39740 0.41141 0.46027 0.51413 0.54337 0.57620 0.63081
0.65893 0.67916 0.75107 0.93342 1.36008 1.44256 1.60693 2.63007
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98787
0.04230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.49661 -2.28011 -1.41419 -1.38635 -1.35667 -1.26811 -1.24170 -1.18270
0.33945 0.39327 0.42069 0.45598 0.51084 0.56130 0.59111 0.62120
0.65020 0.71432 0.79436 1.11696 1.38400 1.56650 1.63302 1.91047
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99985
0.31217 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.59326 -2.44057 -1.43851 -1.40770 -1.38643 -1.28477 -1.24506 -1.17484
0.33973 0.41622 0.46010 0.48233 0.53381 0.58261 0.59248 0.63737
0.68873 0.73917 0.80601 0.98148 1.43340 1.59626 1.75989 2.29927
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90741
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.52479 -1.87621 -1.44740 -1.43135 -1.32989 -1.27679 -1.24982 -1.01309
0.33266 0.39328 0.42732 0.47143 0.49363 0.51407 0.56091 0.62166
0.66552 0.72773 0.81691 0.90028 1.39137 1.44891 1.55139 1.99430
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99981
0.00395 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.57631 -2.37768 -1.42883 -1.38172 -1.30194 -1.24985 -1.23253 -1.18988
0.34909 0.38287 0.42038 0.44944 0.49851 0.54089 0.55887 0.64146
0.70587 0.78821 0.85756 1.05209 1.43189 1.55187 1.72863 2.32675
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.77211
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.59822 -2.40277 -1.42499 -1.38831 -1.37634 -1.28395 -1.24094 -1.16842
0.34411 0.36393 0.38655 0.44756 0.45534 0.50227 0.56512 0.60744
0.71068 0.75919 0.97411 1.00010 1.10615 1.21993 1.53506 2.39394
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 2 -124.32309124042 -1.747E+00 6.631E-02 5.545E+00
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.46380 Average Vxc (hartree)= -0.59300
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75300 -2.65294 -1.51137 -1.51135 -1.50976 -1.41954 -1.41951 -1.41674
0.31994 0.32069 0.32083 0.35144 0.35203 0.35225 0.47754 0.47878
0.55856 0.56130 0.91041 0.91074 0.91194 0.92633 0.92658 0.95327
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.02594 0.01702
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75493 -2.65523 -1.51214 -1.50423 -1.50420 -1.41948 -1.41086 -1.41083
0.25638 0.26966 0.33600 0.37874 0.39787 0.39810 0.44209 0.45742
0.45763 0.51496 0.53793 0.59935 1.26398 1.27115 1.29595 1.29959
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99893 0.81658
0.80854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75494 -2.65524 -1.51375 -1.50421 -1.50259 -1.42225 -1.41084 -1.40804
0.25576 0.26934 0.33681 0.38016 0.39684 0.39805 0.44337 0.45626
0.45753 0.51639 0.53723 0.59794 1.26546 1.27213 1.29585 1.29733
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99806 0.85676
0.81213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75494 -2.65523 -1.51373 -1.50421 -1.50259 -1.42224 -1.41084 -1.40804
0.25579 0.26948 0.33683 0.38016 0.39686 0.39806 0.44338 0.45629
0.45754 0.51643 0.53735 0.59809 1.26525 1.26695 1.29527 1.29739
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99806 0.85585
0.81197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75494 -2.65524 -1.51375 -1.50421 -1.50259 -1.42225 -1.41084 -1.40804
0.25576 0.26935 0.33682 0.38017 0.39684 0.39805 0.44337 0.45626
0.45753 0.51640 0.53722 0.59795 1.26707 1.28697 1.29587 1.29784
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99806 0.85664
0.81208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75489 -2.65504 -1.51371 -1.50420 -1.50259 -1.42224 -1.41085 -1.40804
0.25577 0.26935 0.33682 0.38017 0.39683 0.39806 0.44338 0.45627
0.45754 0.51640 0.53722 0.59795 1.26418 1.26623 1.29488 1.29652
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99806 0.85629
0.81174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75494 -2.65524 -1.51215 -1.50422 -1.50419 -1.41947 -1.41086 -1.41083
0.25638 0.26967 0.33604 0.37878 0.39788 0.39809 0.44209 0.45741
0.45763 0.51496 0.53799 0.59937 1.26524 1.26791 1.29543 1.30743
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99893 0.81678
0.80857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75300 -2.65298 -1.51137 -1.51135 -1.50976 -1.41954 -1.41952 -1.41674
0.31991 0.32067 0.32083 0.35143 0.35203 0.35222 0.47752 0.47881
0.55854 0.56125 0.91029 0.91051 0.91267 0.92626 0.92666 0.92788
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.02613 0.01688
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 3 -124.34954949168 -2.646E-02 3.745E-02 1.957E+00
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.37374 Average Vxc (hartree)= -0.59934
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.85783 -2.79727 -1.60914 -1.60743 -1.60741 -1.55161 -1.55068 -1.55060
0.25856 0.25872 0.25964 0.28824 0.28842 0.28889 0.38954 0.39072
0.43450 0.43551 0.86162 0.86165 0.86211 0.86218 0.86245 0.86318
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.01273 0.00819
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.85954 -2.79914 -1.61145 -1.60142 -1.60139 -1.55411 -1.54386 -1.54384
0.22800 0.23613 0.27221 0.29721 0.31935 0.31948 0.35789 0.36652
0.36670 0.41184 0.46907 0.49346 1.20744 1.22792 1.25766 1.26015
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98752 0.84653
0.84026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.85954 -2.79914 -1.60973 -1.60314 -1.60141 -1.55314 -1.54483 -1.54386
0.22829 0.23667 0.27149 0.29680 0.31944 0.32067 0.35649 0.36677
0.36717 0.41140 0.46942 0.49394 1.20893 1.22631 1.25362 1.25597
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99264 0.83811
0.82379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.85954 -2.79914 -1.60973 -1.60314 -1.60141 -1.55314 -1.54483 -1.54386
0.22829 0.23668 0.27147 0.29672 0.31945 0.32071 0.35649 0.36671
0.36722 0.41140 0.46946 0.49395 1.20946 1.22544 1.25430 1.25680
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99264 0.84019
0.82203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.85954 -2.79914 -1.60973 -1.60314 -1.60141 -1.55315 -1.54482 -1.54385
0.22829 0.23666 0.27154 0.29721 0.31945 0.32080 0.35649 0.36680
0.36709 0.41140 0.46941 0.49394 1.22069 1.24061 1.25460 1.25868
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99264 0.83692
0.82654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.85954 -2.79912 -1.60972 -1.60314 -1.60141 -1.55314 -1.54483 -1.54386
0.22829 0.23666 0.27147 0.29666 0.31939 0.32071 0.35649 0.36672
0.36704 0.41140 0.46942 0.49394 1.20729 1.22580 1.25426 1.25765
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99264 0.83956
0.82845 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.85954 -2.79914 -1.61145 -1.60141 -1.60139 -1.55411 -1.54385 -1.54384
0.22800 0.23614 0.27219 0.29741 0.31938 0.31956 0.35789 0.36667
0.36703 0.41184 0.46910 0.49345 1.21122 1.22663 1.25417 1.25690
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98752 0.84131
0.82885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.85786 -2.79729 -1.60914 -1.60743 -1.60741 -1.55164 -1.55068 -1.55066
0.25856 0.25872 0.25963 0.28821 0.28832 0.28859 0.38954 0.39072
0.43450 0.43551 0.86164 0.86175 0.86205 0.86229 0.86257 0.86422
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.01273 0.00819
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 4 -124.33741716228 1.213E-02 2.925E-02 1.306E+00
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.45063 Average Vxc (hartree)= -0.59434
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74730 -2.69158 -1.50506 -1.50463 -1.50463 -1.45219 -1.45211 -1.45210
0.31706 0.31714 0.31739 0.34290 0.34302 0.34311 0.48277 0.48301
0.52352 0.52365 0.90462 0.90473 0.90513 0.91595 0.91600 0.91656
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.74929 -2.69373 -1.50748 -1.49725 -1.49724 -1.45478 -1.44393 -1.44393
0.25524 0.26215 0.33682 0.35776 0.39703 0.39710 0.44074 0.44082
0.44412 0.49538 0.53876 0.56924 1.25064 1.25904 1.28856 1.29000
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91909 0.91740
0.82141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.74929 -2.69373 -1.50706 -1.49767 -1.49725 -1.45469 -1.44401 -1.44393
0.25528 0.26223 0.33668 0.35772 0.39711 0.39742 0.44070 0.44083
0.44373 0.49541 0.53886 0.56929 1.25031 1.25777 1.29077 1.29416
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91987 0.91723
0.83528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.74929 -2.69373 -1.50706 -1.49767 -1.49725 -1.45469 -1.44401 -1.44393
0.25529 0.26225 0.33667 0.35768 0.39710 0.39747 0.44074 0.44085
0.44373 0.49541 0.53887 0.56929 1.25218 1.25735 1.28939 1.29358
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91913 0.91670
0.83528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.74929 -2.69373 -1.50706 -1.49767 -1.49724 -1.45469 -1.44401 -1.44393
0.25528 0.26223 0.33670 0.35773 0.39706 0.39745 0.44074 0.44082
0.44373 0.49541 0.53887 0.56929 1.25642 1.27077 1.28868 1.29365
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91914 0.91738
0.83528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.74928 -2.69373 -1.50706 -1.49767 -1.49725 -1.45469 -1.44401 -1.44393
0.25529 0.26223 0.33667 0.35768 0.39707 0.39747 0.44071 0.44089
0.44373 0.49541 0.53887 0.56929 1.25116 1.25771 1.28805 1.29300
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91959 0.91586
0.83528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.74929 -2.69373 -1.50748 -1.49725 -1.49724 -1.45478 -1.44393 -1.44393
0.25524 0.26215 0.33681 0.35777 0.39708 0.39717 0.44076 0.44088
0.44412 0.49538 0.53876 0.56926 1.25345 1.25832 1.28937 1.29389
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91862 0.91614
0.82131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74730 -2.69158 -1.50506 -1.50463 -1.50463 -1.45219 -1.45211 -1.45211
0.31706 0.31714 0.31738 0.34285 0.34301 0.34304 0.48277 0.48301
0.52352 0.52365 0.90461 0.90474 0.90525 0.91593 0.91606 0.91664
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 5 -124.33662322479 7.939E-04 3.507E-02 1.750E-01
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42387 Average Vxc (hartree)= -0.59670
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77686 -2.74399 -1.53262 -1.53262 -1.53224 -1.50022 -1.50022 -1.49998
0.29917 0.29932 0.29932 0.32081 0.32093 0.32099 0.45828 0.45863
0.47892 0.47905 0.88587 0.88592 0.88595 0.89474 0.89481 0.89520
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77877 -2.74598 -1.53466 -1.52556 -1.52556 -1.50246 -1.49276 -1.49276
0.24929 0.24959 0.31793 0.32945 0.37578 0.37579 0.40711 0.40713
0.42034 0.45569 0.51722 0.53301 1.23505 1.23911 1.27272 1.27420
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99111 0.99106
0.69149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77877 -2.74598 -1.53504 -1.52556 -1.52517 -1.50270 -1.49276 -1.49252
0.24924 0.24947 0.31810 0.32955 0.37559 0.37579 0.40693 0.40713
0.42055 0.45591 0.51708 0.53295 1.23462 1.23899 1.27592 1.28111
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99170 0.99104
0.68058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77877 -2.74598 -1.53504 -1.52556 -1.52517 -1.50270 -1.49276 -1.49252
0.24924 0.24947 0.31810 0.32954 0.37559 0.37579 0.40695 0.40715
0.42055 0.45591 0.51708 0.53295 1.23638 1.23896 1.27471 1.28033
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99164 0.99098
0.68058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77877 -2.74598 -1.53504 -1.52556 -1.52517 -1.50270 -1.49276 -1.49252
0.24924 0.24947 0.31813 0.32968 0.37560 0.37579 0.40696 0.40719
0.42055 0.45591 0.51708 0.53295 1.23651 1.24082 1.27283 1.28027
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99161 0.99083
0.68058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77877 -2.74598 -1.53504 -1.52556 -1.52517 -1.50270 -1.49276 -1.49252
0.24924 0.24947 0.31810 0.32953 0.37559 0.37579 0.40693 0.40713
0.42055 0.45591 0.51708 0.53295 1.23566 1.23904 1.27258 1.27890
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99172 0.99104
0.68058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77877 -2.74598 -1.53466 -1.52556 -1.52556 -1.50246 -1.49276 -1.49276
0.24929 0.24959 0.31793 0.32947 0.37578 0.37579 0.40713 0.40717
0.42034 0.45569 0.51722 0.53300 1.23696 1.23936 1.27425 1.28048
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99104 0.99092
0.69147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77686 -2.74399 -1.53262 -1.53262 -1.53224 -1.50022 -1.50022 -1.49998
0.29917 0.29932 0.29932 0.32080 0.32092 0.32093 0.45828 0.45863
0.47892 0.47905 0.88584 0.88591 0.88594 0.89474 0.89487 0.89532
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 6 -124.33794402207 -1.321E-03 1.432E-03 1.824E-01
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42209 Average Vxc (hartree)= -0.59787
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77862 -2.77295 -1.53414 -1.53337 -1.53337 -1.52860 -1.52748 -1.52748
0.29914 0.29914 0.29940 0.30475 0.30477 0.30523 0.45520 0.45590
0.45618 0.45711 0.88244 0.88244 0.88246 0.88344 0.88346 0.88365
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.78052 -2.77487 -1.53657 -1.53103 -1.52634 -1.52634 -1.52037 -1.52037
0.24507 0.24618 0.31532 0.31555 0.37629 0.37630 0.38422 0.38422
0.42169 0.43071 0.51389 0.51488 1.22924 1.23283 1.27013 1.27049
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.52257 0.11139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.78052 -2.77487 -1.53580 -1.52991 -1.52711 -1.52634 -1.52151 -1.52037
0.24536 0.24639 0.31481 0.31511 0.37630 0.37672 0.38421 0.38492
0.42121 0.42993 0.51422 0.51529 1.22904 1.23251 1.27112 1.27279
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.54938 0.13364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.78052 -2.77487 -1.53580 -1.52991 -1.52711 -1.52634 -1.52151 -1.52037
0.24536 0.24639 0.31481 0.31511 0.37630 0.37672 0.38421 0.38492
0.42121 0.42993 0.51422 0.51529 1.22928 1.23253 1.27057 1.27224
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.54938 0.13364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.78052 -2.77487 -1.53580 -1.52991 -1.52711 -1.52634 -1.52151 -1.52037
0.24536 0.24639 0.31482 0.31511 0.37630 0.37672 0.38422 0.38491
0.42121 0.42993 0.51422 0.51529 1.22908 1.23259 1.27014 1.27228
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.54938 0.13364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.78052 -2.77487 -1.53580 -1.52991 -1.52711 -1.52634 -1.52151 -1.52037
0.24536 0.24639 0.31481 0.31511 0.37630 0.37672 0.38421 0.38492
0.42121 0.42993 0.51422 0.51529 1.22917 1.23252 1.27006 1.27210
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.54938 0.13364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.78052 -2.77487 -1.53657 -1.53103 -1.52634 -1.52634 -1.52037 -1.52037
0.24507 0.24618 0.31534 0.31555 0.37629 0.37630 0.38422 0.38423
0.42169 0.43071 0.51389 0.51488 1.22980 1.23282 1.27057 1.27252
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.52257 0.11139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77862 -2.77295 -1.53414 -1.53337 -1.53337 -1.52860 -1.52748 -1.52748
0.29914 0.29914 0.29940 0.30474 0.30475 0.30523 0.45520 0.45590
0.45618 0.45711 0.88244 0.88244 0.88245 0.88345 0.88349 0.88366
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 7 -124.33746204547 4.820E-04 8.114E-04 5.977E-02
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.43468 Average Vxc (hartree)= -0.59703
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76434 -2.75221 -1.52051 -1.52051 -1.52035 -1.50877 -1.50877 -1.50865
0.30621 0.30629 0.30629 0.31558 0.31562 0.31562 0.46680 0.46691
0.47518 0.47527 0.88784 0.88789 0.88789 0.89370 0.89370 0.89371
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76628 -2.75418 -1.52280 -1.51329 -1.51329 -1.51111 -1.50144 -1.50144
0.24837 0.25165 0.32252 0.32847 0.38643 0.38643 0.39838 0.39838
0.43266 0.44570 0.52307 0.53046 1.23621 1.23850 1.27400 1.27488
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.61258 0.05956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76628 -2.75418 -1.52296 -1.51329 -1.51313 -1.51122 -1.50144 -1.50132
0.24833 0.25162 0.32258 0.32853 0.38632 0.38643 0.39831 0.39838
0.43278 0.44578 0.52302 0.53042 1.23621 1.23860 1.27642 1.27974
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.60577 0.05816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76628 -2.75418 -1.52296 -1.51329 -1.51313 -1.51122 -1.50144 -1.50132
0.24833 0.25162 0.32258 0.32853 0.38632 0.38643 0.39831 0.39838
0.43278 0.44578 0.52302 0.53042 1.23622 1.23864 1.27514 1.27891
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.60577 0.05816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76628 -2.75418 -1.52296 -1.51329 -1.51313 -1.51122 -1.50144 -1.50132
0.24833 0.25162 0.32258 0.32853 0.38632 0.38643 0.39830 0.39838
0.43278 0.44578 0.52302 0.53042 1.23627 1.23865 1.27406 1.27920
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.60577 0.05816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76628 -2.75418 -1.52296 -1.51329 -1.51313 -1.51122 -1.50144 -1.50132
0.24833 0.25162 0.32258 0.32853 0.38632 0.38643 0.39830 0.39838
0.43278 0.44578 0.52302 0.53042 1.23622 1.23868 1.27398 1.27855
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.60577 0.05816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76628 -2.75418 -1.52280 -1.51329 -1.51329 -1.51111 -1.50144 -1.50144
0.24837 0.25165 0.32252 0.32847 0.38643 0.38643 0.39838 0.39838
0.43266 0.44570 0.52307 0.53046 1.23621 1.23859 1.27507 1.27941
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.61258 0.05956 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76434 -2.75221 -1.52051 -1.52051 -1.52035 -1.50877 -1.50877 -1.50865
0.30621 0.30629 0.30629 0.31558 0.31562 0.31562 0.46680 0.46691
0.47518 0.47527 0.88784 0.88789 0.88789 0.89369 0.89370 0.89374
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 8 -124.33774608225 -2.840E-04 1.002E-02 2.421E-02
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.43287 Average Vxc (hartree)= -0.59700
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76699 -2.75002 -1.52298 -1.52298 -1.52298 -1.50663 -1.50658 -1.50658
0.30452 0.30453 0.30454 0.31712 0.31712 0.31716 0.46489 0.46492
0.47671 0.47673 0.88675 0.88678 0.88678 0.89462 0.89462 0.89465
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76893 -2.75199 -1.52543 -1.51578 -1.51578 -1.50909 -1.49923 -1.49923
0.24789 0.25193 0.32124 0.32950 0.38406 0.38406 0.40042 0.40043
0.43012 0.44812 0.52146 0.53164 1.23580 1.23874 1.27310 1.27314
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65156 0.01553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76893 -2.75199 -1.52542 -1.51579 -1.51578 -1.50904 -1.49928 -1.49923
0.24789 0.25195 0.32122 0.32949 0.38405 0.38406 0.40042 0.40047
0.43014 0.44807 0.52147 0.53165 1.23576 1.23875 1.27310 1.27917
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65064 0.01582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76893 -2.75199 -1.52542 -1.51579 -1.51578 -1.50904 -1.49928 -1.49923
0.24789 0.25195 0.32122 0.32949 0.38405 0.38406 0.40042 0.40047
0.43014 0.44807 0.52147 0.53165 1.23576 1.23875 1.27311 1.27357
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65064 0.01582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76893 -2.75199 -1.52542 -1.51579 -1.51578 -1.50904 -1.49928 -1.49923
0.24789 0.25195 0.32122 0.32949 0.38405 0.38406 0.40042 0.40047
0.43014 0.44807 0.52147 0.53165 1.23577 1.23876 1.27314 1.27519
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65064 0.01582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76893 -2.75199 -1.52542 -1.51579 -1.51578 -1.50904 -1.49928 -1.49923
0.24789 0.25195 0.32122 0.32949 0.38405 0.38406 0.40042 0.40047
0.43014 0.44807 0.52147 0.53165 1.23577 1.23875 1.27308 1.27402
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65064 0.01582 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76893 -2.75199 -1.52543 -1.51578 -1.51578 -1.50909 -1.49923 -1.49923
0.24789 0.25194 0.32124 0.32950 0.38406 0.38406 0.40042 0.40043
0.43012 0.44812 0.52146 0.53164 1.23580 1.23874 1.27311 1.27874
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.65156 0.01553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76699 -2.75002 -1.52298 -1.52298 -1.52298 -1.50663 -1.50658 -1.50658
0.30452 0.30453 0.30454 0.31712 0.31712 0.31716 0.46489 0.46492
0.47671 0.47673 0.88675 0.88678 0.88678 0.89462 0.89462 0.89465
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 9 -124.33784998572 -1.039E-04 6.297E-04 5.065E-04
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42915 Average Vxc (hartree)= -0.59706
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77111 -2.74950 -1.52689 -1.52689 -1.52685 -1.50600 -1.50599 -1.50598
0.30172 0.30174 0.30174 0.31815 0.31816 0.31816 0.46190 0.46193
0.47653 0.47654 0.88467 0.88469 0.88469 0.89515 0.89516 0.89516
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77304 -2.75147 -1.52928 -1.51973 -1.51973 -1.50844 -1.49865 -1.49865
0.24683 0.25213 0.31908 0.32940 0.38045 0.38046 0.40170 0.40170
0.42612 0.44942 0.51897 0.53161 1.23451 1.23859 1.27134 1.27137
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66587 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77304 -2.75147 -1.52933 -1.51973 -1.51969 -1.50846 -1.49865 -1.49863
0.24682 0.25212 0.31909 0.32941 0.38042 0.38046 0.40169 0.40170
0.42615 0.44942 0.51896 0.53160 1.23451 1.23860 1.27138 1.27539
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66412 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77304 -2.75147 -1.52933 -1.51973 -1.51969 -1.50846 -1.49865 -1.49863
0.24682 0.25212 0.31909 0.32941 0.38042 0.38046 0.40169 0.40170
0.42615 0.44942 0.51896 0.53160 1.23451 1.23860 1.27135 1.27154
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66412 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77304 -2.75147 -1.52933 -1.51973 -1.51969 -1.50846 -1.49865 -1.49863
0.24682 0.25212 0.31909 0.32941 0.38042 0.38046 0.40169 0.40170
0.42615 0.44942 0.51896 0.53160 1.23451 1.23860 1.27137 1.27216
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66412 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77304 -2.75147 -1.52933 -1.51973 -1.51969 -1.50846 -1.49865 -1.49863
0.24682 0.25212 0.31909 0.32941 0.38042 0.38046 0.40169 0.40170
0.42615 0.44942 0.51896 0.53160 1.23451 1.23860 1.27134 1.27138
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66412 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77304 -2.75147 -1.52928 -1.51973 -1.51973 -1.50844 -1.49865 -1.49865
0.24683 0.25213 0.31908 0.32940 0.38045 0.38046 0.40170 0.40170
0.42612 0.44942 0.51897 0.53161 1.23451 1.23859 1.27134 1.27587
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99995 0.99995
0.66587 0.00207 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77111 -2.74950 -1.52689 -1.52689 -1.52685 -1.50600 -1.50599 -1.50598
0.30172 0.30174 0.30174 0.31815 0.31816 0.31816 0.46190 0.46193
0.47653 0.47654 0.88467 0.88469 0.88469 0.89515 0.89516 0.89516
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 10 -124.33785052782 -5.421E-07 1.329E-03 5.238E-05
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42982 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77036 -2.74904 -1.52617 -1.52617 -1.52616 -1.50558 -1.50558 -1.50558
0.30217 0.30218 0.30218 0.31831 0.31832 0.31832 0.46251 0.46252
0.47696 0.47696 0.88495 0.88495 0.88496 0.89542 0.89542 0.89543
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77230 -2.75101 -1.52860 -1.51900 -1.51900 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40190
0.42681 0.44966 0.51944 0.53195 1.23462 1.23894 1.27160 1.27162
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66458 0.00250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77230 -2.75101 -1.52861 -1.51900 -1.51899 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40191
0.42682 0.44966 0.51944 0.53195 1.23462 1.23894 1.27161 1.27362
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66407 0.00251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77230 -2.75101 -1.52861 -1.51900 -1.51899 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40191
0.42682 0.44966 0.51944 0.53195 1.23462 1.23894 1.27160 1.27169
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66407 0.00251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77230 -2.75101 -1.52861 -1.51900 -1.51899 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40191
0.42682 0.44966 0.51944 0.53195 1.23462 1.23894 1.27160 1.27197
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66407 0.00251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77230 -2.75101 -1.52861 -1.51900 -1.51899 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40191
0.42682 0.44966 0.51944 0.53195 1.23462 1.23894 1.27159 1.27162
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66407 0.00251 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77230 -2.75101 -1.52860 -1.51900 -1.51900 -1.50804 -1.49823 -1.49823
0.24695 0.25228 0.31947 0.32972 0.38105 0.38106 0.40190 0.40190
0.42681 0.44966 0.51944 0.53195 1.23462 1.23894 1.27160 1.27417
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66458 0.00250 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77036 -2.74904 -1.52617 -1.52617 -1.52616 -1.50558 -1.50558 -1.50558
0.30217 0.30218 0.30218 0.31831 0.31832 0.31832 0.46251 0.46252
0.47696 0.47696 0.88495 0.88495 0.88496 0.89542 0.89542 0.89543
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 11 -124.33785072106 -1.932E-07 1.985E-04 2.847E-06
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42982 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77038 -2.74920 -1.52618 -1.52618 -1.52618 -1.50573 -1.50572 -1.50572
0.30219 0.30219 0.30220 0.31821 0.31822 0.31822 0.46249 0.46249
0.47683 0.47683 0.88495 0.88495 0.88496 0.89533 0.89534 0.89534
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49837 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38107 0.40177 0.40178
0.42682 0.44953 0.51943 0.53183 1.23462 1.23887 1.27162 1.27164
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38106 0.40178 0.40178
0.42682 0.44952 0.51943 0.53183 1.23462 1.23887 1.27163 1.27249
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66404 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38106 0.40178 0.40178
0.42682 0.44952 0.51943 0.53183 1.23462 1.23887 1.27162 1.27167
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66404 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38106 0.40178 0.40178
0.42682 0.44952 0.51943 0.53183 1.23462 1.23887 1.27162 1.27179
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66404 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49838 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38106 0.40178 0.40178
0.42682 0.44952 0.51943 0.53183 1.23462 1.23887 1.27161 1.27164
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66404 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77232 -2.75117 -1.52862 -1.51901 -1.51901 -1.50819 -1.49837 -1.49837
0.24696 0.25222 0.31946 0.32962 0.38106 0.38107 0.40177 0.40178
0.42682 0.44953 0.51943 0.53183 1.23462 1.23887 1.27163 1.27291
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77038 -2.74920 -1.52618 -1.52618 -1.52618 -1.50573 -1.50572 -1.50572
0.30219 0.30219 0.30220 0.31821 0.31822 0.31822 0.46249 0.46249
0.47683 0.47683 0.88495 0.88495 0.88496 0.89533 0.89534 0.89534
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 12 -124.33785054059 1.805E-07 1.721E-04 4.461E-06
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42989 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77030 -2.74921 -1.52610 -1.52610 -1.52610 -1.50574 -1.50574 -1.50574
0.30224 0.30224 0.30225 0.31820 0.31821 0.31821 0.46255 0.46255
0.47683 0.47683 0.88498 0.88498 0.88499 0.89533 0.89534 0.89534
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25222 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27166
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27165 1.27201
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27168
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27173
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27166
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25222 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27165 1.27226
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77030 -2.74921 -1.52610 -1.52610 -1.52610 -1.50574 -1.50574 -1.50574
0.30224 0.30224 0.30225 0.31820 0.31821 0.31821 0.46255 0.46255
0.47683 0.47683 0.88498 0.88498 0.88499 0.89533 0.89534 0.89534
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92624790E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.89642271E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.89642271E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 1.721E-04 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: 1.805E-07, res2: 4.461E-06, residm: 1.721E-04, diffor: null, }
etotal : -1.24337851E+02
entropy : 0.00000000E+00
fermie : 4.29891555E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.92624790E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.89642271E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.89642271E-05, ]
pressure_GPa: -2.3261E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 15.048751 0.505486 0.000000 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.505486 0.000000 -0.000000
Total magnetization (exact) 0.495925 0.000000 -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.545396107075312
Compensation charge over fine fft grid = 8.544996217817353
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.33228 0.23117 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.23117 0.06917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -1.71862 0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71862 0.00000 0.00000 0.09100 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.71862 0.00000 -0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09100 0.00000 0.00000 2.95728 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09100 -0.00000 0.00000 2.95728 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.09100 0.00000 -0.00000 2.95728 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.14416 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14857 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.33228 0.23117 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.23117 0.06917 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -1.71862 0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71862 -0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -1.71862 0.00000 0.00000 0.09100 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.09100 0.00000 0.00000 2.95728 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95728 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95728 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.14416 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.14416 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.14857 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.00637 0.00159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00159 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00426 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.00637 0.00159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00159 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00661 0.00000 0.00000 0.00817 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00817 0.00000 0.00000 -0.00415 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00426 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00712 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
1.99339 -0.05849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.05849 1.66649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 1.02330 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
-0.00019 -0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00182 -0.00503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00026 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00000 -0.00000 -0.00026 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.18473 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.18473 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00633 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.18473 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.809E-07; max= 17.209E-05
0.2500 0.2500 0.2500 1 1.08702E-08 kpt; spin; max resid(k); each band:
1.43E-11 6.04E-12 6.87E-10 6.83E-10 6.56E-10 3.18E-12 3.39E-12 2.46E-12
7.98E-09 7.61E-09 7.88E-09 1.16E-09 1.16E-09 1.21E-09 1.12E-11 1.91E-12
7.53E-12 1.85E-12 9.92E-09 9.70E-09 1.09E-08 8.20E-10 7.43E-10 9.02E-10
-0.2500 0.2500 0.2500 1 1.15377E-06 kpt; spin; max resid(k); each band:
2.70E-10 6.54E-12 4.00E-10 4.04E-10 4.06E-10 5.89E-12 5.73E-12 5.65E-12
3.54E-09 2.51E-10 9.61E-09 3.42E-10 3.50E-09 3.42E-09 1.46E-11 1.39E-11
3.21E-12 2.25E-11 1.44E-09 6.82E-11 1.05E-08 1.44E-09 1.15E-06 1.04E-06
0.2500 -0.2500 0.2500 1 1.63275E-04 kpt; spin; max resid(k); each band:
2.33E-10 1.70E-11 4.21E-10 4.04E-10 3.99E-10 3.97E-12 6.34E-12 6.58E-12
3.12E-09 1.46E-10 9.23E-09 3.31E-10 2.73E-09 2.96E-09 2.35E-11 3.17E-11
2.09E-12 2.36E-12 1.37E-09 8.14E-11 9.01E-09 1.61E-09 3.10E-07 1.63E-04
-0.2500 -0.2500 0.2500 1 5.59043E-06 kpt; spin; max resid(k); each band:
2.33E-10 1.53E-11 4.21E-10 4.15E-10 3.98E-10 3.84E-12 1.17E-11 6.54E-12
3.05E-09 1.47E-10 9.21E-09 3.08E-10 3.40E-09 3.40E-09 1.88E-11 3.24E-11
2.12E-12 2.27E-12 1.37E-09 8.13E-11 7.32E-09 1.01E-09 4.43E-07 5.59E-06
0.2500 0.2500 -0.2500 1 1.39532E-05 kpt; spin; max resid(k); each band:
2.33E-10 1.51E-11 4.21E-10 4.14E-10 3.98E-10 3.88E-12 6.24E-12 6.46E-12
3.11E-09 1.49E-10 9.14E-09 3.31E-10 3.57E-09 3.47E-09 1.92E-11 3.20E-11
2.09E-12 2.36E-12 1.37E-09 8.13E-11 1.43E-08 4.36E-09 2.27E-06 1.40E-05
-0.2500 0.2500 -0.2500 1 3.51387E-07 kpt; spin; max resid(k); each band:
2.34E-10 1.50E-11 4.21E-10 4.17E-10 3.99E-10 3.84E-12 1.23E-11 9.26E-12
3.12E-09 1.47E-10 9.21E-09 3.38E-10 3.58E-09 3.55E-09 1.80E-11 3.22E-11
2.12E-12 2.27E-12 1.37E-09 8.13E-11 1.16E-08 8.78E-10 7.34E-08 3.51E-07
0.2500 -0.2500 -0.2500 1 1.72092E-04 kpt; spin; max resid(k); each band:
2.75E-10 7.23E-12 4.04E-10 3.94E-10 3.98E-10 3.26E-12 7.14E-12 7.53E-12
3.25E-09 1.37E-10 9.51E-09 3.36E-10 2.63E-09 2.71E-09 2.97E-11 3.32E-11
9.37E-12 1.10E-11 1.44E-09 4.14E-11 7.69E-09 1.70E-09 2.56E-07 1.72E-04
-0.2500 -0.2500 -0.2500 1 1.09641E-08 kpt; spin; max resid(k); each band:
1.43E-11 6.03E-12 6.86E-10 6.83E-10 6.55E-10 3.16E-12 2.60E-12 3.26E-12
8.17E-09 7.73E-09 8.01E-09 1.20E-09 1.16E-09 1.20E-09 1.13E-11 1.84E-12
7.49E-12 1.92E-12 9.83E-09 1.10E-08 9.89E-09 6.63E-10 8.62E-10 7.47E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 4.1223E-29; max dE/dt= 5.0487E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.42989 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77030 -2.74921 -1.52610 -1.52610 -1.52610 -1.50574 -1.50574 -1.50574
0.30224 0.30224 0.30225 0.31820 0.31821 0.31821 0.46255 0.46255
0.47683 0.47683 0.88498 0.88498 0.88499 0.89533 0.89534 0.89534
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25222 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27166
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27165 1.27201
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27168
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27173
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25223 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27164 1.27166
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00278 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77224 -2.75118 -1.52854 -1.51894 -1.51894 -1.50820 -1.49839 -1.49839
0.24697 0.25222 0.31950 0.32962 0.38113 0.38113 0.40175 0.40176
0.42690 0.44950 0.51948 0.53183 1.23463 1.23888 1.27165 1.27226
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66396 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77030 -2.74921 -1.52610 -1.52610 -1.52610 -1.50574 -1.50574 -1.50574
0.30224 0.30224 0.30225 0.31820 0.31821 0.31821 0.46255 0.46255
0.47683 0.47683 0.88498 0.88498 0.88499 0.89533 0.89534 0.89534
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5380E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4629E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 6.0177E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 6.0177E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 9.4608E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9803E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= -1.1785E-03 at reduced coord. 0.5000 0.7222 0.2222
)Next minimum= -1.1785E-03 at reduced coord. 0.5000 0.7778 0.2778
Integrated= 4.9592E-01
y component of magnetization [el/Bohr^3]
) Maximum= 8.7582E-07 at reduced coord. 0.3333 0.2778 0.5556
)Next maximum= 8.7582E-07 at reduced coord. 0.7222 0.7778 0.4444
) Minimum= -8.7582E-07 at reduced coord. 0.2778 0.7222 0.0556
)Next minimum= -8.7582E-07 at reduced coord. 0.6667 0.2222 0.9444
Integrated= 0.0000E+00
z component of magnetization [el/Bohr^3]
) Maximum= 8.7582E-07 at reduced coord. 0.6667 0.4444 0.7222
)Next maximum= 8.7582E-07 at reduced coord. 0.2778 0.5556 0.2222
) Minimum= -8.7582E-07 at reduced coord. 0.7222 0.9444 0.2778
)Next minimum= -8.7582E-07 at reduced coord. 0.3333 0.0556 0.7778
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 9.4608E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9803E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 2.8905E-05 at reduced coord. 0.9444 0.3333 0.2778
)Next minimum= 2.8905E-05 at reduced coord. 0.9444 0.2778 0.3333
Integrated= 5.1995E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.9240E-02 at reduced coord. 0.6111 0.6111 0.6111
)Next maximum= 5.9240E-02 at reduced coord. 0.0000 0.0000 0.6111
) Minimum= 2.2379E-04 at reduced coord. 0.9444 0.3333 0.2778
)Next minimum= 2.2379E-04 at reduced coord. 0.9444 0.2778 0.3333
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.27659136567585E+01
hartree : 1.85151500189594E+01
xc : -1.19953682022751E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
local_psp : -4.91464634418344E+01
spherical_terms : -7.49730617204561E+00
internal : -1.24335980260935E+02
'-kT*entropy' : -1.98119404185157E-03
total_energy : -1.24337961454977E+02
total_energy_eV : -3.38340799752125E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.18854753243786E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
xc_dc : -1.48452880102607E+01
spherical_terms : -1.06271998914127E+01
internal : -1.24335869346549E+02
'-kT*entropy' : -1.98119404185157E-03
total_energy_dc : -1.24337850540591E+02
total_energy_dc_eV : -3.38340497938734E+03
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000002 0.000000000002 -0.000000000002
residual contribution to red. grads
1 -0.000000000002 -0.000000000002 0.000000000002
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92624790E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.89642271E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.89642271E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3261E+00 GPa]
- sigma(1 1)= 2.33198225E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.32320738E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.32320738E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 80 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.58754148430 -1.226E+02 2.234E+01 1.678E+01
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.63203 Average Vxc (hartree)= -0.58131
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.45202 -2.35037 -1.43840 -1.38632 -1.33822 -1.25390 -1.23429 -1.12023
0.34369 0.36963 0.39418 0.45922 0.47753 0.52925 0.53908 0.58269
0.72823 0.81686 0.96423 1.00944 1.12991 1.20955 2.29440 2.60905
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.58317 -2.09320 -1.44279 -1.37631 -1.36585 -1.28066 -1.24489 -1.14303
0.34121 0.38401 0.41832 0.45718 0.50667 0.53963 0.55417 0.60847
0.63374 0.72012 0.77662 0.88587 1.49475 1.60201 1.96112 2.89776
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99957
0.40439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.57457 -2.26074 -1.40103 -1.37606 -1.32202 -1.25502 -1.17985 -1.11160
0.32627 0.40551 0.42947 0.47489 0.50103 0.53909 0.57167 0.65130
0.70738 0.75080 0.85298 0.95157 1.47052 1.50826 1.88867 2.71521
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00321
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.61759 -2.08250 -1.40849 -1.38759 -1.32650 -1.22534 -1.15448 -1.08182
0.31539 0.40336 0.42053 0.47707 0.51171 0.53717 0.58045 0.60152
0.63384 0.68673 0.74701 0.89757 1.40369 1.66528 2.10803 2.88693
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
0.39886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.59120 -2.44708 -1.45471 -1.41356 -1.39551 -1.28815 -1.23159 -1.14010
0.31613 0.41693 0.43371 0.47266 0.49948 0.57028 0.60076 0.63812
0.67843 0.73249 0.83139 1.00706 1.47025 1.58011 1.77587 2.34471
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.19461
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.49446 -2.22748 -1.43669 -1.38212 -1.31426 -1.27432 -1.18808 -1.13661
0.32694 0.38969 0.43584 0.47254 0.49337 0.52312 0.55227 0.59625
0.67335 0.69722 0.75267 0.81440 1.43343 1.50965 1.60906 2.36945
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.56435 -2.40946 -1.45040 -1.39782 -1.37333 -1.29358 -1.27287 -1.23861
0.31509 0.37405 0.42168 0.45691 0.47194 0.49792 0.56775 0.58487
0.60922 0.67662 0.74917 0.97653 1.53288 1.70350 2.23885 2.47076
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.99937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.56224 -2.41870 -1.44335 -1.41417 -1.30004 -1.26820 -1.22395 -1.08631
0.35078 0.37563 0.39454 0.46067 0.47677 0.53313 0.55231 0.58077
0.69809 0.80783 0.97246 1.00739 1.15118 1.18757 1.60523 2.15425
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 2 -124.33150010977 -1.744E+00 1.453E-01 6.702E+00
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.47795 Average Vxc (hartree)= -0.59263
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.73635 -2.63316 -1.50202 -1.49237 -1.49234 -1.40584 -1.39701 -1.39698
0.32567 0.32584 0.32937 0.36197 0.36217 0.36435 0.48805 0.49455
0.57247 0.58190 0.91518 0.91607 0.91791 0.93858 0.93879 0.94088
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.07656 0.00946
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.73838 -2.63545 -1.49477 -1.49462 -1.48494 -1.39976 -1.39696 -1.38802
0.26358 0.27073 0.34286 0.39010 0.40574 0.41222 0.45254 0.46998
0.47358 0.53066 0.54808 0.61612 1.26787 1.27971 1.29825 1.30532
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99984 0.87036
0.73166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.73836 -2.63544 -1.50442 -1.48494 -1.48490 -1.40857 -1.38803 -1.38800
0.26184 0.26843 0.34748 0.39450 0.40536 0.40555 0.46012 0.47029
0.47046 0.53440 0.54539 0.61072 1.27585 1.27932 1.29942 1.30879
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99416 0.86073
0.85531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.73836 -2.63542 -1.49477 -1.49461 -1.48493 -1.39976 -1.39696 -1.38802
0.26357 0.27071 0.34283 0.39008 0.40573 0.41222 0.45253 0.46998
0.47358 0.53064 0.54802 0.61610 1.26769 1.27876 1.29952 1.30822
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99984 0.87021
0.73184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.73838 -2.63548 -1.49478 -1.49463 -1.48494 -1.39976 -1.39697 -1.38802
0.26357 0.27071 0.34284 0.39009 0.40573 0.41222 0.45252 0.46997
0.47358 0.53064 0.54802 0.61610 1.27047 1.27805 1.30034 1.30931
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99984 0.87051
0.73188 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.73834 -2.63546 -1.50441 -1.48494 -1.48491 -1.40857 -1.38803 -1.38800
0.26182 0.26840 0.34748 0.39448 0.40537 0.40552 0.46012 0.47029
0.47044 0.53440 0.54536 0.61070 1.27391 1.28425 1.29952 1.30846
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99417 0.86064
0.85607 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.73836 -2.63545 -1.49477 -1.49460 -1.48494 -1.39976 -1.39697 -1.38802
0.26365 0.27074 0.34288 0.39021 0.40576 0.41224 0.45254 0.47003
0.47359 0.53066 0.54805 0.61638 1.27166 1.27521 1.30271 1.30844
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99984 0.86885
0.73121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.73637 -2.63315 -1.50203 -1.49237 -1.49234 -1.40584 -1.39700 -1.39698
0.32567 0.32581 0.32937 0.36198 0.36210 0.36439 0.48801 0.49453
0.57240 0.58193 0.91521 0.91653 0.91780 0.93836 0.94013 0.97080
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.07750 0.00954
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 3 -124.38446944540 -5.297E-02 7.795E-02 4.392E+00
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.33876 Average Vxc (hartree)= -0.60148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.90275 -2.84702 -1.65241 -1.65239 -1.64524 -1.59937 -1.59935 -1.59362
0.22941 0.23364 0.23385 0.26066 0.26211 0.26230 0.34964 0.35496
0.38939 0.39535 0.83930 0.83954 0.84025 0.84591 0.84718 0.84896
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.06198 0.01101
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.90433 -2.84874 -1.65469 -1.64690 -1.63969 -1.60179 -1.59313 -1.58737
0.21351 0.22107 0.24457 0.26739 0.28299 0.28844 0.32224 0.33010
0.33281 0.37344 0.44376 0.45932 1.19468 1.21529 1.24417 1.24690
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99028 0.88966
0.80016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.90432 -2.84873 -1.64754 -1.64692 -1.64690 -1.59606 -1.59314 -1.59312
0.21546 0.22353 0.24158 0.26365 0.28822 0.28838 0.31658 0.33271
0.33317 0.37063 0.44533 0.46190 1.19011 1.21953 1.23877 1.24474
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99915 0.80402
0.78546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.90433 -2.84874 -1.65469 -1.64690 -1.63970 -1.60179 -1.59313 -1.58737
0.21350 0.22104 0.24458 0.26761 0.28315 0.28842 0.32224 0.33045
0.33282 0.37344 0.44375 0.45931 1.19629 1.21589 1.23920 1.24496
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99028 0.88006
0.79955 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.90433 -2.84875 -1.65469 -1.64690 -1.63970 -1.60179 -1.59313 -1.58737
0.21349 0.22105 0.24464 0.26749 0.28308 0.28830 0.32224 0.33050
0.33292 0.37344 0.44376 0.45931 1.19470 1.21823 1.23830 1.24596
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99029 0.87876
0.79587 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.90432 -2.84873 -1.64754 -1.64692 -1.64690 -1.59606 -1.59314 -1.59312
0.21550 0.22352 0.24148 0.26386 0.28826 0.28846 0.31658 0.33274
0.33314 0.37063 0.44533 0.46191 1.19294 1.21981 1.23916 1.24611
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99915 0.80294
0.78678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.90433 -2.84875 -1.65469 -1.64690 -1.63969 -1.60178 -1.59313 -1.58737
0.21350 0.22106 0.24475 0.26725 0.28316 0.28837 0.32224 0.33057
0.33295 0.37344 0.44377 0.45933 1.19041 1.21890 1.23976 1.24326
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99028 0.87661
0.79469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.90271 -2.84696 -1.65241 -1.65239 -1.64524 -1.59936 -1.59920 -1.59359
0.22940 0.23364 0.23380 0.26073 0.26222 0.26280 0.34964 0.35495
0.38939 0.39535 0.83918 0.83953 0.84035 0.84584 0.84721 0.84823
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.06199 0.01104
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 4 -124.33283875174 5.163E-02 4.256E-02 8.727E-01
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.43693 Average Vxc (hartree)= -0.59521
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76576 -2.71083 -1.52268 -1.52267 -1.52029 -1.47067 -1.47065 -1.46883
0.30760 0.30895 0.30907 0.33290 0.33298 0.33315 0.46682 0.46855
0.50648 0.50839 0.89729 0.89820 0.89926 0.90511 0.90533 0.90574
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76769 -2.71292 -1.52507 -1.51555 -1.51315 -1.47322 -1.46273 -1.46089
0.24954 0.25952 0.32706 0.34708 0.38365 0.38546 0.42698 0.42765
0.43024 0.48059 0.52682 0.55466 1.24458 1.25344 1.28347 1.28527
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.92029 0.90544
0.82808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76769 -2.71292 -1.52269 -1.51556 -1.51554 -1.47140 -1.46274 -1.46272
0.25004 0.26002 0.32623 0.34575 0.38537 0.38551 0.42768 0.42783
0.42835 0.47978 0.52765 0.55558 1.24246 1.25851 1.28445 1.28693
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90459 0.90099
0.88764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76769 -2.71292 -1.52507 -1.51555 -1.51315 -1.47322 -1.46273 -1.46089
0.24954 0.25952 0.32706 0.34707 0.38369 0.38552 0.42699 0.42770
0.43024 0.48059 0.52682 0.55466 1.24645 1.25441 1.28439 1.28647
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.92016 0.90421
0.82808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76769 -2.71292 -1.52507 -1.51555 -1.51315 -1.47322 -1.46273 -1.46089
0.24954 0.25952 0.32707 0.34707 0.38366 0.38549 0.42698 0.42771
0.43024 0.48059 0.52682 0.55465 1.24510 1.25599 1.28417 1.28738
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.92031 0.90395
0.82808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76769 -2.71292 -1.52269 -1.51556 -1.51554 -1.47140 -1.46274 -1.46272
0.25004 0.26001 0.32624 0.34576 0.38534 0.38548 0.42770 0.42778
0.42835 0.47978 0.52764 0.55559 1.24368 1.25729 1.28488 1.28709
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.90414 0.90216
0.88766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76769 -2.71292 -1.52507 -1.51555 -1.51315 -1.47322 -1.46273 -1.46089
0.24955 0.25952 0.32707 0.34709 0.38371 0.38552 0.42700 0.42762
0.43024 0.48059 0.52682 0.55466 1.24250 1.25716 1.28467 1.28638
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91997 0.90612
0.82808 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76576 -2.71083 -1.52268 -1.52267 -1.52030 -1.47067 -1.47065 -1.46883
0.30760 0.30895 0.30906 0.33289 0.33304 0.33329 0.46682 0.46855
0.50648 0.50839 0.89724 0.89822 0.89893 0.90504 0.90528 0.90583
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 5 -124.33647094976 -3.632E-03 7.469E-03 2.115E-01
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42517 Average Vxc (hartree)= -0.59652
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77504 -2.74217 -1.53127 -1.53007 -1.53007 -1.49973 -1.49840 -1.49839
0.30040 0.30046 0.30086 0.32107 0.32115 0.32180 0.45896 0.46011
0.48066 0.48149 0.88715 0.88719 0.88734 0.89500 0.89518 0.89551
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77696 -2.74416 -1.53249 -1.52419 -1.52299 -1.50088 -1.49226 -1.49090
0.24900 0.25083 0.31885 0.33056 0.37682 0.37744 0.40779 0.40883
0.42157 0.45686 0.51848 0.53451 1.23536 1.24002 1.27401 1.27578
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99300 0.98957
0.69440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77696 -2.74416 -1.53368 -1.52299 -1.52299 -1.50222 -1.49091 -1.49090
0.24869 0.25048 0.31950 0.33101 0.37680 0.37686 0.40777 0.40785
0.42225 0.45802 0.51797 0.53419 1.23572 1.24104 1.27521 1.28128
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99307 0.99285
0.66022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77696 -2.74416 -1.53249 -1.52419 -1.52299 -1.50088 -1.49225 -1.49090
0.24900 0.25084 0.31885 0.33057 0.37682 0.37744 0.40780 0.40883
0.42157 0.45686 0.51848 0.53451 1.23577 1.24027 1.27436 1.28061
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99296 0.98955
0.69438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77696 -2.74416 -1.53249 -1.52419 -1.52299 -1.50088 -1.49226 -1.49090
0.24900 0.25084 0.31885 0.33056 0.37682 0.37744 0.40779 0.40883
0.42157 0.45686 0.51848 0.53450 1.23562 1.24041 1.27475 1.28122
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99299 0.98955
0.69438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77696 -2.74416 -1.53368 -1.52299 -1.52299 -1.50222 -1.49091 -1.49090
0.24869 0.25048 0.31950 0.33102 0.37680 0.37686 0.40777 0.40784
0.42225 0.45802 0.51797 0.53419 1.23598 1.24093 1.27505 1.28049
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99306 0.99287
0.66021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77696 -2.74416 -1.53249 -1.52419 -1.52299 -1.50088 -1.49226 -1.49090
0.24900 0.25084 0.31885 0.33055 0.37682 0.37744 0.40780 0.40884
0.42157 0.45686 0.51848 0.53451 1.23519 1.24065 1.27729 1.27942
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99299 0.98954
0.69440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77504 -2.74217 -1.53127 -1.53007 -1.53007 -1.49973 -1.49840 -1.49839
0.30040 0.30046 0.30086 0.32109 0.32118 0.32180 0.45896 0.46011
0.48066 0.48149 0.88715 0.88718 0.88734 0.89493 0.89504 0.89549
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 6 -124.33796475604 -1.494E-03 1.093E-03 1.255E-01
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42350 Average Vxc (hartree)= -0.59747
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77803 -2.76482 -1.53371 -1.53371 -1.53186 -1.52085 -1.52085 -1.51876
0.29876 0.29942 0.29943 0.30897 0.30987 0.30988 0.45559 0.45705
0.46207 0.46390 0.88346 0.88346 0.88348 0.88620 0.88668 0.88672
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77994 -2.76675 -1.53613 -1.52667 -1.52481 -1.52329 -1.51366 -1.51154
0.24591 0.24733 0.31639 0.31936 0.37531 0.37642 0.39033 0.39159
0.42128 0.43828 0.51485 0.51974 1.23036 1.23478 1.27098 1.27222
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62293 0.01827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77994 -2.76676 -1.53429 -1.52667 -1.52667 -1.52120 -1.51366 -1.51366
0.24642 0.24784 0.31543 0.31841 0.37644 0.37645 0.39153 0.39154
0.42001 0.43694 0.51546 0.52060 1.23013 1.23394 1.27182 1.27461
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.68903 0.02863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77994 -2.76675 -1.53613 -1.52667 -1.52481 -1.52329 -1.51366 -1.51154
0.24591 0.24733 0.31639 0.31936 0.37531 0.37641 0.39033 0.39159
0.42128 0.43828 0.51485 0.51974 1.23035 1.23481 1.27130 1.27409
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62287 0.01828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77994 -2.76675 -1.53613 -1.52667 -1.52481 -1.52329 -1.51366 -1.51154
0.24591 0.24733 0.31639 0.31936 0.37531 0.37641 0.39034 0.39159
0.42128 0.43828 0.51485 0.51974 1.23040 1.23483 1.27125 1.27458
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62287 0.01828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77994 -2.76676 -1.53429 -1.52667 -1.52667 -1.52120 -1.51366 -1.51366
0.24642 0.24784 0.31543 0.31841 0.37644 0.37645 0.39153 0.39154
0.42001 0.43694 0.51546 0.52060 1.23010 1.23397 1.27170 1.27427
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.68903 0.02863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77994 -2.76675 -1.53613 -1.52667 -1.52481 -1.52329 -1.51366 -1.51154
0.24591 0.24733 0.31639 0.31936 0.37531 0.37642 0.39034 0.39159
0.42128 0.43828 0.51485 0.51974 1.23038 1.23485 1.27260 1.27393
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.62293 0.01827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77803 -2.76482 -1.53371 -1.53371 -1.53186 -1.52085 -1.52085 -1.51876
0.29876 0.29942 0.29943 0.30897 0.30987 0.30988 0.45559 0.45705
0.46207 0.46390 0.88346 0.88346 0.88348 0.88619 0.88669 0.88672
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 7 -124.33787007480 9.468E-05 2.276E-03 6.653E-03
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.43354 Average Vxc (hartree)= -0.59688
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76593 -2.74595 -1.52216 -1.52204 -1.52204 -1.50297 -1.50266 -1.50266
0.30466 0.30467 0.30468 0.31953 0.31953 0.31969 0.46576 0.46595
0.47999 0.48016 0.88702 0.88706 0.88707 0.89669 0.89671 0.89673
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76788 -2.74793 -1.52448 -1.51494 -1.51482 -1.50513 -1.49557 -1.49527
0.24787 0.25318 0.32173 0.33189 0.38439 0.38440 0.40353 0.40379
0.43060 0.45151 0.52219 0.53453 1.23612 1.24030 1.27320 1.27499
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66119 0.00553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76788 -2.74793 -1.52460 -1.51482 -1.51482 -1.50543 -1.49527 -1.49527
0.24783 0.25313 0.32185 0.33201 0.38440 0.38441 0.40352 0.40353
0.43059 0.45180 0.52208 0.53444 1.23622 1.24052 1.27457 1.28214
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66172 0.00491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76788 -2.74793 -1.52448 -1.51494 -1.51482 -1.50513 -1.49557 -1.49527
0.24787 0.25318 0.32173 0.33189 0.38440 0.38440 0.40353 0.40379
0.43060 0.45151 0.52219 0.53453 1.23615 1.24031 1.27399 1.28137
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66119 0.00553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76788 -2.74793 -1.52448 -1.51494 -1.51482 -1.50513 -1.49557 -1.49527
0.24787 0.25318 0.32173 0.33189 0.38440 0.38440 0.40353 0.40379
0.43060 0.45151 0.52219 0.53453 1.23617 1.24031 1.27412 1.28232
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66119 0.00553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76788 -2.74793 -1.52460 -1.51482 -1.51482 -1.50543 -1.49527 -1.49527
0.24783 0.25313 0.32185 0.33201 0.38440 0.38441 0.40352 0.40353
0.43059 0.45180 0.52208 0.53444 1.23625 1.24046 1.27431 1.28132
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66172 0.00491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76788 -2.74793 -1.52448 -1.51494 -1.51482 -1.50513 -1.49557 -1.49527
0.24787 0.25318 0.32173 0.33189 0.38440 0.38441 0.40353 0.40379
0.43060 0.45151 0.52219 0.53453 1.23619 1.24040 1.27672 1.27871
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.66119 0.00553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76593 -2.74595 -1.52216 -1.52204 -1.52204 -1.50297 -1.50266 -1.50266
0.30466 0.30467 0.30468 0.31952 0.31953 0.31969 0.46576 0.46595
0.47999 0.48016 0.88702 0.88706 0.88707 0.89670 0.89671 0.89673
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 8 -124.33785182605 1.825E-05 6.453E-03 4.713E-04
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.43067 Average Vxc (hartree)= -0.59697
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76936 -2.74789 -1.52530 -1.52523 -1.52523 -1.50460 -1.50448 -1.50448
0.30278 0.30279 0.30280 0.31875 0.31876 0.31880 0.46317 0.46324
0.47809 0.47818 0.88559 0.88560 0.88561 0.89573 0.89574 0.89574
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77130 -2.74987 -1.52767 -1.51812 -1.51806 -1.50695 -1.49723 -1.49711
0.24728 0.25247 0.31998 0.33048 0.38181 0.38184 0.40255 0.40263
0.42766 0.45041 0.52005 0.53289 1.23520 1.23917 1.27209 1.27260
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66468 0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77130 -2.74987 -1.52774 -1.51806 -1.51806 -1.50706 -1.49711 -1.49711
0.24727 0.25245 0.32003 0.33054 0.38181 0.38181 0.40255 0.40255
0.42769 0.45049 0.52001 0.53284 1.23524 1.23923 1.27230 1.28035
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99996
0.66310 0.00253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77130 -2.74987 -1.52767 -1.51812 -1.51806 -1.50695 -1.49723 -1.49711
0.24728 0.25247 0.31998 0.33048 0.38181 0.38184 0.40255 0.40263
0.42766 0.45041 0.52005 0.53289 1.23521 1.23917 1.27214 1.27496
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66467 0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77130 -2.74987 -1.52767 -1.51812 -1.51806 -1.50695 -1.49723 -1.49711
0.24728 0.25247 0.31998 0.33048 0.38181 0.38184 0.40255 0.40263
0.42766 0.45041 0.52005 0.53289 1.23521 1.23917 1.27211 1.27776
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66467 0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77130 -2.74987 -1.52774 -1.51806 -1.51806 -1.50706 -1.49711 -1.49711
0.24727 0.25245 0.32003 0.33054 0.38181 0.38181 0.40255 0.40255
0.42769 0.45049 0.52001 0.53284 1.23523 1.23923 1.27219 1.27455
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99996
0.66310 0.00253 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77130 -2.74987 -1.52767 -1.51812 -1.51806 -1.50695 -1.49723 -1.49711
0.24728 0.25247 0.31998 0.33048 0.38181 0.38184 0.40255 0.40263
0.42766 0.45041 0.52005 0.53289 1.23521 1.23917 1.27321 1.27379
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66468 0.00262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76936 -2.74789 -1.52530 -1.52523 -1.52523 -1.50460 -1.50448 -1.50448
0.30278 0.30279 0.30280 0.31875 0.31876 0.31880 0.46317 0.46324
0.47809 0.47818 0.88559 0.88560 0.88561 0.89573 0.89574 0.89574
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 9 -124.33785027823 1.548E-06 4.935E-04 4.269E-05
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42985 Average Vxc (hartree)= -0.59703
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77035 -2.74932 -1.52615 -1.52614 -1.52614 -1.50585 -1.50584 -1.50584
0.30224 0.30224 0.30225 0.31812 0.31812 0.31813 0.46249 0.46250
0.47674 0.47674 0.88503 0.88503 0.88504 0.89522 0.89523 0.89523
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77228 -2.75130 -1.52858 -1.51899 -1.51898 -1.50830 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32954 0.38110 0.38111 0.40167 0.40168
0.42686 0.44942 0.51946 0.53175 1.23471 1.23874 1.27171 1.27190
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75130 -1.52859 -1.51898 -1.51898 -1.50831 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32955 0.38110 0.38110 0.40167 0.40168
0.42687 0.44942 0.51945 0.53174 1.23470 1.23876 1.27173 1.27737
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66368 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75130 -1.52858 -1.51899 -1.51898 -1.50830 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32954 0.38110 0.38111 0.40167 0.40168
0.42686 0.44942 0.51946 0.53175 1.23471 1.23874 1.27168 1.27172
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75130 -1.52858 -1.51899 -1.51898 -1.50830 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32954 0.38110 0.38111 0.40167 0.40168
0.42686 0.44942 0.51946 0.53175 1.23471 1.23874 1.27170 1.27176
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75130 -1.52859 -1.51898 -1.51898 -1.50831 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32955 0.38110 0.38110 0.40167 0.40168
0.42687 0.44942 0.51945 0.53174 1.23470 1.23876 1.27169 1.27172
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66368 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77228 -2.75130 -1.52858 -1.51899 -1.51898 -1.50830 -1.49849 -1.49849
0.24702 0.25214 0.31949 0.32954 0.38110 0.38111 0.40167 0.40168
0.42686 0.44942 0.51946 0.53175 1.23471 1.23874 1.27212 1.27227
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66402 0.00283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77035 -2.74932 -1.52615 -1.52614 -1.52614 -1.50585 -1.50584 -1.50584
0.30224 0.30224 0.30225 0.31812 0.31812 0.31813 0.46249 0.46250
0.47674 0.47674 0.88503 0.88503 0.88504 0.89522 0.89523 0.89523
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 10 -124.33785059468 -3.164E-07 1.289E-03 1.242E-06
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42988 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77031 -2.74915 -1.52611 -1.52611 -1.52611 -1.50568 -1.50568 -1.50567
0.30222 0.30223 0.30223 0.31824 0.31825 0.31825 0.46254 0.46255
0.47687 0.47687 0.88497 0.88498 0.88499 0.89536 0.89537 0.89538
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50814 -1.49833 -1.49832
0.24697 0.25224 0.31950 0.32966 0.38111 0.38112 0.40180 0.40182
0.42688 0.44957 0.51948 0.53187 1.23463 1.23890 1.27166 1.27175
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50813 -1.49833 -1.49833
0.24697 0.25224 0.31949 0.32966 0.38111 0.38111 0.40181 0.40182
0.42689 0.44955 0.51948 0.53187 1.23463 1.23891 1.27166 1.27488
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66385 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50814 -1.49833 -1.49832
0.24697 0.25224 0.31950 0.32966 0.38111 0.38112 0.40180 0.40182
0.42688 0.44957 0.51948 0.53187 1.23463 1.23890 1.27164 1.27166
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50814 -1.49833 -1.49832
0.24697 0.25224 0.31950 0.32966 0.38111 0.38112 0.40180 0.40182
0.42688 0.44957 0.51948 0.53187 1.23463 1.23890 1.27164 1.27166
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50813 -1.49833 -1.49833
0.24697 0.25224 0.31949 0.32966 0.38111 0.38111 0.40181 0.40182
0.42689 0.44955 0.51948 0.53187 1.23463 1.23891 1.27164 1.27166
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66385 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77225 -2.75112 -1.52855 -1.51895 -1.51895 -1.50814 -1.49833 -1.49832
0.24697 0.25224 0.31950 0.32966 0.38111 0.38112 0.40180 0.40182
0.42688 0.44957 0.51948 0.53187 1.23463 1.23890 1.27182 1.27186
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66416 0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77031 -2.74915 -1.52611 -1.52611 -1.52611 -1.50568 -1.50568 -1.50567
0.30222 0.30223 0.30223 0.31824 0.31825 0.31825 0.46254 0.46255
0.47687 0.47687 0.88497 0.88498 0.88499 0.89536 0.89537 0.89538
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 11 -124.33785056230 3.238E-08 1.763E-04 1.406E-07
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42986 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77034 -2.74920 -1.52614 -1.52614 -1.52614 -1.50573 -1.50573 -1.50572
0.30221 0.30221 0.30222 0.31821 0.31822 0.31822 0.46252 0.46252
0.47683 0.47684 0.88496 0.88496 0.88497 0.89534 0.89535 0.89535
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50819 -1.49837 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40177 0.40178
0.42686 0.44952 0.51946 0.53183 1.23462 1.23889 1.27164 1.27168
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66405 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50818 -1.49838 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40178 0.40178
0.42686 0.44952 0.51946 0.53184 1.23461 1.23889 1.27164 1.27303
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66397 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50819 -1.49837 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40177 0.40178
0.42686 0.44952 0.51946 0.53183 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66405 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50819 -1.49837 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40177 0.40178
0.42686 0.44952 0.51946 0.53183 1.23462 1.23889 1.27162 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66405 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50818 -1.49838 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40178 0.40178
0.42686 0.44952 0.51946 0.53184 1.23461 1.23889 1.27162 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66397 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77228 -2.75117 -1.52858 -1.51897 -1.51897 -1.50819 -1.49837 -1.49837
0.24696 0.25223 0.31948 0.32963 0.38109 0.38110 0.40177 0.40178
0.42686 0.44952 0.51946 0.53183 1.23462 1.23889 1.27170 1.27172
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66405 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77034 -2.74920 -1.52614 -1.52614 -1.52614 -1.50573 -1.50573 -1.50572
0.30221 0.30221 0.30222 0.31821 0.31822 0.31822 0.46252 0.46252
0.47683 0.47684 0.88496 0.88496 0.88497 0.89534 0.89535 0.89535
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 12 -124.33785057353 -1.123E-08 3.529E-04 7.728E-09
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74918 -1.52612 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27164 1.27167
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27165 1.27220
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27166 1.27168
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74918 -1.52612 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.87700393E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.85739131E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.87700393E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 3.529E-04 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: -1.123E-08, res2: 7.728E-09, residm: 3.529E-04, diffor: null, }
etotal : -1.24337851E+02
entropy : 0.00000000E+00
fermie : 4.29869576E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.87700393E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.85739131E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.87700393E-05, ]
pressure_GPa: -2.3156E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 15.048742 0.000000 0.505608 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 0.505608 -0.000000
Total magnetization (exact) 0.000000 0.496020 -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.545400853593346
Compensation charge over fine fft grid = 8.544984469098244
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.33227 0.23117 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.23117 0.06917 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.71861 0.00000 0.00000 0.09100 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71861 0.00000 -0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -1.71861 0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09100 -0.00000 0.00000 2.95729 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.09100 0.00000 -0.00000 2.95729 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.14856 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.33227 0.23117 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.23117 0.06917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.71861 -0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -1.71861 0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -1.71861 0.00000 0.00000 0.09100 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14416 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.14856 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00639 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00159 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00663 -0.00000 -0.00000 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00663 -0.00000 -0.00000 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00663 -0.00000 -0.00000 -0.00819 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00819 0.00000 0.00000 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00819 0.00000 0.00000 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00819 0.00000 0.00000 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00713 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00713 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00427 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00713 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00639 0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00159 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00663 -0.00000 -0.00000 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00663 -0.00000 -0.00000 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00663 -0.00000 -0.00000 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00819 0.00000 0.00000 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00819 0.00000 0.00000 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00819 0.00000 0.00000 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00713 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00713 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00427 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00713 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
1.99339 -0.05849 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05849 1.66649 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.01076 -0.00000 0.00000 -0.01501 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01501 0.00000 -0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 1.67013 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 1.02330 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1.67013 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
-0.00019 -0.00182 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00182 -0.00504 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00030 0.00000 0.00000 -0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00030 0.00000 -0.00000 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00030 -0.00000 0.00000 -0.00026 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.18477 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.18477 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00634 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.18477 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.049E-07; max= 35.287E-05
0.2500 0.2500 0.2500 1 3.10121E-10 kpt; spin; max resid(k); each band:
4.11E-12 1.68E-10 2.31E-11 2.47E-11 3.05E-11 2.84E-11 2.85E-11 1.18E-11
1.47E-10 2.01E-10 1.95E-10 3.10E-10 2.71E-10 9.18E-11 4.95E-13 6.15E-12
5.20E-13 1.08E-10 1.85E-10 1.80E-10 1.81E-10 2.11E-10 2.20E-10 1.72E-10
-0.2500 0.2500 0.2500 1 5.39462E-06 kpt; spin; max resid(k); each band:
1.65E-11 2.13E-10 1.50E-11 2.29E-11 1.88E-11 1.74E-11 4.90E-12 2.11E-12
1.32E-10 1.99E-10 2.82E-10 3.32E-10 1.23E-10 1.01E-10 1.77E-11 1.63E-11
2.68E-13 5.45E-13 5.98E-11 6.95E-11 4.57E-10 4.39E-10 1.28E-06 5.39E-06
0.2500 -0.2500 0.2500 1 3.52874E-04 kpt; spin; max resid(k); each band:
1.60E-11 2.02E-10 1.44E-11 2.18E-11 2.30E-11 6.56E-12 7.34E-12 7.28E-12
7.05E-11 1.00E-10 2.21E-10 5.00E-10 9.74E-11 1.22E-10 7.81E-12 7.72E-12
1.84E-13 1.48E-13 4.42E-11 1.61E-10 6.37E-10 1.51E-09 1.34E-06 3.53E-04
-0.2500 -0.2500 0.2500 1 2.92488E-07 kpt; spin; max resid(k); each band:
1.65E-11 2.25E-10 1.50E-11 2.28E-11 1.88E-11 1.74E-11 6.44E-12 2.12E-12
1.32E-10 2.02E-10 2.79E-10 3.17E-10 1.24E-10 1.04E-10 1.78E-11 1.60E-11
2.69E-13 5.52E-13 5.97E-11 6.90E-11 3.10E-10 5.68E-10 2.92E-07 1.25E-07
0.2500 0.2500 -0.2500 1 6.94732E-07 kpt; spin; max resid(k); each band:
1.65E-11 2.27E-10 1.50E-11 2.28E-11 1.88E-11 1.74E-11 6.62E-12 2.14E-12
1.32E-10 1.97E-10 2.81E-10 3.32E-10 1.02E-10 1.25E-10 1.78E-11 1.59E-11
2.67E-13 5.44E-13 5.94E-11 7.00E-11 4.85E-10 1.23E-09 6.95E-07 1.15E-07
-0.2500 0.2500 -0.2500 1 1.64101E-07 kpt; spin; max resid(k); each band:
1.61E-11 2.00E-10 1.51E-11 2.33E-11 2.32E-11 6.55E-12 6.02E-12 6.20E-12
6.17E-11 8.00E-11 2.22E-10 5.27E-10 1.47E-10 1.28E-10 6.05E-12 6.07E-12
1.14E-13 7.13E-13 4.74E-11 1.91E-10 7.49E-10 5.80E-10 1.64E-07 5.95E-08
0.2500 -0.2500 -0.2500 1 1.25295E-05 kpt; spin; max resid(k); each band:
1.65E-11 2.15E-10 1.50E-11 2.29E-11 1.85E-11 1.75E-11 5.00E-12 2.20E-12
1.33E-10 2.13E-10 2.70E-10 3.34E-10 1.18E-10 1.01E-10 1.89E-11 1.69E-11
2.72E-13 5.46E-13 5.98E-11 6.70E-11 7.93E-10 1.45E-09 1.01E-05 1.25E-05
-0.2500 -0.2500 -0.2500 1 3.91613E-10 kpt; spin; max resid(k); each band:
4.11E-12 1.68E-10 2.42E-11 2.38E-11 3.03E-11 2.91E-11 2.85E-11 1.18E-11
1.62E-10 2.05E-10 2.01E-10 3.92E-10 2.73E-10 7.40E-11 5.12E-13 6.14E-12
5.03E-13 1.07E-10 1.57E-10 2.11E-10 1.93E-10 2.44E-10 2.36E-10 1.53E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74918 -1.52612 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27164 1.27167
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27165 1.27220
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25223 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42688 0.44953 0.51947 0.53185 1.23462 1.23889 1.27166 1.27168
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74918 -1.52612 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5380E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4629E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 6.0178E-02 at reduced coord. 0.5000 0.0000 0.5000
)Next minimum= 6.0178E-02 at reduced coord. 0.5000 0.5000 0.0000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 4.1204E-07 at reduced coord. 0.3333 0.2778 0.5556
)Next maximum= 4.1204E-07 at reduced coord. 0.7222 0.7778 0.4444
) Minimum= -4.1204E-07 at reduced coord. 0.2778 0.7222 0.0556
)Next minimum= -4.1204E-07 at reduced coord. 0.6667 0.2222 0.9444
Integrated= 0.0000E+00
y component of magnetization [el/Bohr^3]
) Maximum= 9.4647E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9840E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= -1.1802E-03 at reduced coord. 0.5000 0.7778 0.2778
)Next minimum= -1.1802E-03 at reduced coord. 0.7222 0.2222 0.5000
Integrated= 4.9602E-01
z component of magnetization [el/Bohr^3]
) Maximum= 4.1204E-07 at reduced coord. 0.4444 0.7222 0.6667
)Next maximum= 4.1204E-07 at reduced coord. 0.5556 0.2222 0.2778
) Minimum= -4.1204E-07 at reduced coord. 0.0556 0.7778 0.3333
)Next minimum= -4.1204E-07 at reduced coord. 0.9444 0.2778 0.7222
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 9.4647E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9840E-02 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 2.7932E-05 at reduced coord. 0.3333 0.9444 0.2778
)Next minimum= 2.7932E-05 at reduced coord. 0.3889 0.0556 0.3333
Integrated= 5.2011E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.9242E-02 at reduced coord. 0.6111 0.6111 0.6111
)Next maximum= 5.9242E-02 at reduced coord. 0.0000 0.0000 0.6111
) Minimum= 2.1626E-04 at reduced coord. 0.3333 0.9444 0.2778
)Next minimum= 2.1626E-04 at reduced coord. 0.3889 0.0556 0.3333
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.27659106226365E+01
hartree : 1.85151321511551E+01
xc : -1.19953778977756E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
local_psp : -4.91464408186690E+01
spherical_terms : -7.49717335201943E+00
internal : -1.24335855415170E+02
'-kT*entropy' : -1.98018416241695E-03
total_energy : -1.24337835599332E+02
total_energy_eV : -3.38340457281501E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.18854413567522E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
xc_dc : -1.48452668932874E+01
spherical_terms : -1.06272560188310E+01
internal : -1.24335870389368E+02
'-kT*entropy' : -1.98018416241695E-03
total_energy_dc : -1.24337850573530E+02
total_energy_dc_eV : -3.38340498028366E+03
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 -0.000000000000 -0.000000000000 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.87700393E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.85739131E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.87700393E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3156E+00 GPa]
- sigma(1 1)= 2.31749418E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.31172395E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.31749418E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 8, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 87, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -2.4000000 2.4000000 2.4000000 G(1)= 0.0000000 0.2083333 0.2083333
R(2)= 2.4000000 -2.4000000 2.4000000 G(2)= 0.2083333 0.0000000 0.2083333
R(3)= 2.4000000 2.4000000 -2.4000000 G(3)= 0.2083333 0.2083333 0.0000000
Unit cell volume ucvol= 5.5296000E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02789
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15090
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 80 for ikpt= 1 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 2 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 3 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 4 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 5 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 6 by node 0
P newkpt: treating 24 bands with npw= 87 for ikpt= 7 by node 0
P newkpt: treating 24 bands with npw= 80 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 85.250 85.195
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 12, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -122.58395876456 -1.226E+02 2.186E+01 1.768E+01
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.63810 Average Vxc (hartree)= -0.58131
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.62087 -1.83029 -1.43328 -1.40118 -1.34001 -1.28062 -1.23405 -1.13676
0.33993 0.36983 0.41141 0.46653 0.48337 0.52486 0.57930 0.60534
0.77024 0.83056 0.94508 1.02396 1.07821 1.14720 1.47526 2.23549
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.52659 -1.90017 -1.42600 -1.39205 -1.36428 -1.25669 -1.22197 -1.16465
0.33428 0.40519 0.41927 0.44466 0.47835 0.55387 0.59120 0.61925
0.66984 0.69756 0.75060 0.89973 1.39884 1.48729 1.73207 2.84215
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99615
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.53027 -2.41209 -1.44919 -1.41944 -1.34698 -1.27960 -1.27140 -1.20598
0.30393 0.39044 0.39966 0.46080 0.48812 0.52154 0.58316 0.61440
0.64652 0.69655 0.80375 0.91173 1.40589 1.61072 1.68474 2.62944
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99960
0.11676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.57815 -2.11874 -1.42873 -1.38333 -1.33900 -1.26682 -1.24587 -1.20576
0.36944 0.40494 0.44738 0.46173 0.47846 0.53248 0.59769 0.60642
0.64567 0.67614 0.71447 0.93595 1.43540 1.54358 1.66475 2.03527
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.14209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.58942 -2.45509 -1.44498 -1.41083 -1.37605 -1.28792 -1.23437 -1.17446
0.31357 0.41716 0.44825 0.48495 0.50847 0.55417 0.60587 0.62760
0.66835 0.74274 0.77505 1.01946 1.46823 1.59246 1.73121 2.31324
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.93105
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.51150 -2.33473 -1.43813 -1.38914 -1.32897 -1.26189 -1.20161 -1.17399
0.35093 0.39842 0.42882 0.45966 0.49476 0.52929 0.57898 0.62652
0.64542 0.70772 0.74684 0.87960 1.41292 1.48642 1.61960 2.82392
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94911
0.15012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.56716 -2.27446 -1.44641 -1.37725 -1.33495 -1.25926 -1.22320 -1.19184
0.31906 0.37635 0.42349 0.45474 0.47771 0.52619 0.54785 0.62656
0.67291 0.69229 0.78735 0.95144 1.48104 1.55220 1.78659 2.09294
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.94860
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.55183 -2.42414 -1.44607 -1.42457 -1.35558 -1.28248 -1.22967 -1.19075
0.35006 0.37383 0.39498 0.45325 0.46770 0.49213 0.55273 0.63295
0.74671 0.79091 0.97674 1.03855 1.09697 1.13613 1.21391 2.16211
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.76650
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 2 -124.32528150464 -1.741E+00 3.142E-01 5.932E+00
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.46849 Average Vxc (hartree)= -0.59257
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.74887 -2.64644 -1.51360 -1.50607 -1.50140 -1.41803 -1.41397 -1.40593
0.31993 0.32103 0.32539 0.35404 0.35518 0.35696 0.47845 0.48504
0.55992 0.57034 0.90987 0.91293 0.91348 0.92968 0.93086 1.01828
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.07941 0.00963
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75083 -2.64880 -1.51354 -1.50132 -1.49418 -1.41907 -1.40690 -1.39711
0.25723 0.26900 0.34015 0.38506 0.39660 0.40171 0.44801 0.45904
0.46313 0.52281 0.53902 0.60124 1.26806 1.26907 1.29627 1.30129
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99811 0.90915
0.77565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75084 -2.64884 -1.51354 -1.50131 -1.49419 -1.41907 -1.40690 -1.39711
0.25723 0.26900 0.34015 0.38505 0.39660 0.40172 0.44802 0.45905
0.46313 0.52282 0.53908 0.60125 1.26777 1.27172 1.29534 1.29913
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99810 0.90897
0.77558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75085 -2.64885 -1.50644 -1.50382 -1.49883 -1.40933 -1.40870 -1.40520
0.25934 0.27102 0.33581 0.37948 0.39930 0.40454 0.44187 0.46195
0.46430 0.51801 0.54219 0.60709 1.26355 1.26588 1.29584 1.30439
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.82250
0.72302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75086 -2.64886 -1.50645 -1.50382 -1.49883 -1.40933 -1.40870 -1.40520
0.25930 0.27096 0.33583 0.37948 0.39930 0.40454 0.44186 0.46195
0.46430 0.51801 0.54216 0.60703 1.26579 1.27122 1.29788 1.30282
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99992 0.82256
0.72304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75084 -2.64884 -1.51353 -1.50131 -1.49419 -1.41907 -1.40690 -1.39711
0.25724 0.26902 0.34016 0.38505 0.39660 0.40171 0.44801 0.45904
0.46314 0.52282 0.53905 0.60124 1.26809 1.27304 1.29537 1.29717
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99811 0.90924
0.77533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75084 -2.64884 -1.51354 -1.50131 -1.49419 -1.41907 -1.40690 -1.39711
0.25724 0.26902 0.34015 0.38505 0.39660 0.40173 0.44801 0.45904
0.46314 0.52282 0.53908 0.60126 1.26674 1.27472 1.29841 1.30459
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99811 0.90925
0.77530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.74888 -2.64656 -1.51361 -1.50607 -1.50141 -1.41804 -1.41397 -1.40593
0.31992 0.32101 0.32538 0.35398 0.35516 0.35695 0.47845 0.48504
0.55981 0.57026 0.91050 0.91266 0.91483 0.92965 0.93159 0.94119
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.07949 0.00962
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 3 -124.35591200692 -3.063E-02 5.508E-02 2.419E+00
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.36619 Average Vxc (hartree)= -0.59977
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.86837 -2.80794 -1.62210 -1.61764 -1.61394 -1.56406 -1.56121 -1.55780
0.25023 0.25301 0.25524 0.28214 0.28327 0.28371 0.37898 0.38351
0.42349 0.42820 0.85618 0.85651 0.85745 0.85769 0.85909 0.85961
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.03530 0.00715
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.87008 -2.80989 -1.61850 -1.61624 -1.60949 -1.56234 -1.55742 -1.55256
0.22567 0.23401 0.26426 0.28930 0.31042 0.31518 0.34673 0.35883
0.36052 0.40242 0.46378 0.48710 1.20267 1.22327 1.25175 1.25539
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99704 0.85113
0.78854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.87009 -2.80990 -1.61850 -1.61624 -1.60949 -1.56234 -1.55742 -1.55257
0.22568 0.23402 0.26429 0.28929 0.31040 0.31516 0.34673 0.35863
0.36064 0.40242 0.46380 0.48710 1.20262 1.22500 1.25149 1.25506
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99704 0.85766
0.78396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.87009 -2.80991 -1.62440 -1.61175 -1.60802 -1.56654 -1.55459 -1.55115
0.22421 0.23209 0.26701 0.29220 0.30900 0.31216 0.35171 0.35812
0.35945 0.40446 0.46228 0.48490 1.20460 1.22467 1.25327 1.25588
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97970 0.87321
0.82972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.87009 -2.80991 -1.62440 -1.61176 -1.60802 -1.56654 -1.55459 -1.55115
0.22422 0.23209 0.26707 0.29230 0.30897 0.31214 0.35171 0.35811
0.35953 0.40446 0.46226 0.48491 1.20676 1.22836 1.25066 1.25727
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97970 0.87355
0.82705 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.87008 -2.80990 -1.61850 -1.61624 -1.60949 -1.56234 -1.55742 -1.55256
0.22568 0.23401 0.26427 0.28949 0.31040 0.31512 0.34673 0.35860
0.36052 0.40242 0.46378 0.48711 1.20673 1.22317 1.25310 1.25647
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99704 0.85845
0.78888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.87009 -2.80990 -1.61850 -1.61624 -1.60949 -1.56234 -1.55741 -1.55256
0.22568 0.23402 0.26433 0.28921 0.31042 0.31517 0.34673 0.35886
0.36060 0.40242 0.46381 0.48711 1.20068 1.22408 1.25322 1.25689
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99704 0.84994
0.78543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.86842 -2.80807 -1.62210 -1.61764 -1.61394 -1.56408 -1.56126 -1.55783
0.25022 0.25301 0.25524 0.28167 0.28304 0.28344 0.37897 0.38351
0.42347 0.42820 0.85616 0.85656 0.85749 0.85802 0.85944 0.85992
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.03532 0.00715
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 4 -124.33619748278 1.971E-02 3.274E-02 1.227E+00
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.44835 Average Vxc (hartree)= -0.59443
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.75074 -2.69441 -1.50893 -1.50763 -1.50730 -1.45528 -1.45488 -1.45416
0.31529 0.31550 0.31622 0.34125 0.34143 0.34183 0.47955 0.48056
0.52081 0.52171 0.90351 0.90360 0.90419 0.91400 0.91415 0.91449
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.75271 -2.69655 -1.50989 -1.50160 -1.50013 -1.45712 -1.44714 -1.44637
0.25430 0.26207 0.33478 0.35582 0.39455 0.39563 0.43877 0.43891
0.44078 0.49311 0.53684 0.56730 1.24941 1.25732 1.28900 1.29250
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91230 0.90919
0.85798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.75271 -2.69655 -1.50989 -1.50160 -1.50013 -1.45712 -1.44714 -1.44637
0.25430 0.26207 0.33479 0.35582 0.39455 0.39563 0.43877 0.43887
0.44078 0.49311 0.53684 0.56730 1.24907 1.25828 1.28881 1.29256
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91238 0.91013
0.85797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.75271 -2.69655 -1.51135 -1.50030 -1.49996 -1.45786 -1.44674 -1.44601
0.25407 0.26181 0.33534 0.35643 0.39443 0.39468 0.43851 0.43902
0.44200 0.49329 0.53632 0.56692 1.24997 1.25774 1.28905 1.29181
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91811 0.90667
0.81551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.75271 -2.69655 -1.51135 -1.50030 -1.49997 -1.45786 -1.44674 -1.44601
0.25407 0.26180 0.33536 0.35643 0.39441 0.39471 0.43847 0.43905
0.44200 0.49329 0.53631 0.56691 1.25077 1.26058 1.28904 1.29364
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91890 0.90582
0.81549 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.75271 -2.69655 -1.50989 -1.50160 -1.50013 -1.45712 -1.44714 -1.44637
0.25430 0.26207 0.33478 0.35582 0.39450 0.39561 0.43877 0.43888
0.44078 0.49311 0.53684 0.56730 1.25190 1.25764 1.28819 1.28886
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91242 0.90977
0.85791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.75271 -2.69655 -1.50989 -1.50160 -1.50013 -1.45712 -1.44714 -1.44637
0.25430 0.26207 0.33481 0.35582 0.39452 0.39562 0.43878 0.43890
0.44078 0.49312 0.53684 0.56730 1.24810 1.25740 1.28892 1.29259
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.91203 0.90951
0.85791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.75074 -2.69441 -1.50893 -1.50763 -1.50731 -1.45528 -1.45488 -1.45416
0.31529 0.31550 0.31621 0.34117 0.34138 0.34173 0.47955 0.48056
0.52081 0.52171 0.90358 0.90380 0.90420 0.91399 0.91418 0.91489
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 5 -124.33655028875 -3.528E-04 5.502E-03 1.954E-01
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42345 Average Vxc (hartree)= -0.59671
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77763 -2.74371 -1.53400 -1.53323 -1.53257 -1.50043 -1.49977 -1.49934
0.29876 0.29896 0.29947 0.32050 0.32090 0.32111 0.45741 0.45825
0.47902 0.47944 0.88556 0.88577 0.88623 0.89446 0.89469 0.89491
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77954 -2.74570 -1.53605 -1.52656 -1.52551 -1.50259 -1.49262 -1.49187
0.24901 0.24949 0.31784 0.32967 0.37490 0.37554 0.40664 0.40730
0.42023 0.45612 0.51664 0.53304 1.23552 1.23911 1.27478 1.28006
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99127 0.98880
0.67563 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77954 -2.74570 -1.53605 -1.52656 -1.52551 -1.50259 -1.49262 -1.49187
0.24901 0.24949 0.31784 0.32967 0.37490 0.37554 0.40665 0.40729
0.42023 0.45612 0.51664 0.53304 1.23521 1.23928 1.27366 1.27927
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99125 0.98886
0.67566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77954 -2.74570 -1.53499 -1.52696 -1.52618 -1.50182 -1.49297 -1.49231
0.24918 0.24985 0.31743 0.32947 0.37521 0.37582 0.40715 0.40739
0.41952 0.45540 0.51689 0.53318 1.23542 1.23893 1.27428 1.27914
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98940 0.98844
0.71068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77954 -2.74570 -1.53499 -1.52696 -1.52618 -1.50182 -1.49297 -1.49231
0.24918 0.24984 0.31744 0.32948 0.37521 0.37583 0.40717 0.40739
0.41952 0.45540 0.51689 0.53318 1.23604 1.23931 1.27364 1.28200
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98932 0.98842
0.71067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77954 -2.74570 -1.53605 -1.52656 -1.52551 -1.50259 -1.49262 -1.49187
0.24901 0.24949 0.31784 0.32969 0.37490 0.37554 0.40663 0.40728
0.42023 0.45612 0.51664 0.53304 1.23690 1.23930 1.27268 1.27442
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99131 0.98887
0.67566 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77954 -2.74570 -1.53605 -1.52656 -1.52551 -1.50259 -1.49262 -1.49187
0.24901 0.24949 0.31785 0.32967 0.37490 0.37554 0.40663 0.40729
0.42023 0.45612 0.51664 0.53304 1.23447 1.23897 1.27362 1.28027
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99129 0.98883
0.67562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77763 -2.74371 -1.53400 -1.53323 -1.53257 -1.50043 -1.49977 -1.49934
0.29875 0.29896 0.29947 0.32051 0.32087 0.32107 0.45741 0.45825
0.47902 0.47944 0.88556 0.88580 0.88623 0.89448 0.89474 0.89509
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 6 -124.33794618194 -1.396E-03 1.195E-03 8.349E-02
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42439 Average Vxc (hartree)= -0.59740
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77723 -2.76100 -1.53344 -1.53269 -1.53140 -1.51774 -1.51621 -1.51530
0.29903 0.29978 0.29989 0.31112 0.31159 0.31207 0.45673 0.45793
0.46492 0.46670 0.88384 0.88395 0.88441 0.88790 0.88829 0.88832
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77915 -2.76295 -1.53452 -1.52638 -1.52495 -1.51822 -1.51050 -1.50848
0.24715 0.24783 0.31651 0.32063 0.37634 0.37714 0.39345 0.39456
0.42124 0.44039 0.51602 0.52270 1.23108 1.23502 1.27242 1.27468
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.67179 0.01182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77915 -2.76295 -1.53452 -1.52638 -1.52495 -1.51822 -1.51050 -1.50848
0.24715 0.24783 0.31651 0.32063 0.37634 0.37714 0.39345 0.39456
0.42124 0.44039 0.51601 0.52270 1.23107 1.23503 1.27193 1.27490
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.67176 0.01182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77914 -2.76295 -1.53586 -1.52564 -1.52434 -1.52019 -1.50896 -1.50804
0.24665 0.24750 0.31730 0.32167 0.37589 0.37678 0.39316 0.39375
0.42213 0.44162 0.51541 0.52184 1.23167 1.23565 1.27206 1.27430
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.62545 0.00741 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77914 -2.76295 -1.53586 -1.52564 -1.52434 -1.52019 -1.50896 -1.50804
0.24665 0.24750 0.31730 0.32167 0.37589 0.37678 0.39316 0.39375
0.42213 0.44162 0.51541 0.52184 1.23171 1.23567 1.27142 1.27587
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.62545 0.00741 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77915 -2.76295 -1.53452 -1.52638 -1.52495 -1.51822 -1.51050 -1.50848
0.24715 0.24783 0.31651 0.32063 0.37634 0.37714 0.39345 0.39455
0.42124 0.44039 0.51601 0.52270 1.23114 1.23503 1.27135 1.27209
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.67177 0.01182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77915 -2.76295 -1.53452 -1.52638 -1.52495 -1.51822 -1.51050 -1.50848
0.24715 0.24783 0.31651 0.32063 0.37634 0.37714 0.39345 0.39456
0.42124 0.44039 0.51602 0.52270 1.23110 1.23501 1.27184 1.27514
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 0.99999
0.67179 0.01182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77723 -2.76100 -1.53344 -1.53269 -1.53140 -1.51774 -1.51621 -1.51530
0.29903 0.29978 0.29989 0.31112 0.31159 0.31207 0.45673 0.45793
0.46492 0.46670 0.88384 0.88395 0.88441 0.88786 0.88827 0.88831
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 7 -124.33791103852 3.514E-05 2.995E-03 6.586E-03
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.43392 Average Vxc (hartree)= -0.59680
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76546 -2.74432 -1.52182 -1.52156 -1.52156 -1.50153 -1.50126 -1.50103
0.30484 0.30495 0.30498 0.32023 0.32036 0.32050 0.46622 0.46645
0.48128 0.48151 0.88725 0.88736 0.88737 0.89732 0.89734 0.89746
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.76741 -2.74631 -1.52414 -1.51447 -1.51433 -1.50386 -1.49398 -1.49361
0.24804 0.25342 0.32218 0.33285 0.38471 0.38474 0.40451 0.40482
0.43093 0.45296 0.52252 0.53553 1.23648 1.24090 1.27453 1.27754
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66359 0.00354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.76741 -2.74631 -1.52414 -1.51447 -1.51433 -1.50386 -1.49398 -1.49361
0.24804 0.25342 0.32218 0.33285 0.38470 0.38474 0.40452 0.40481
0.43093 0.45296 0.52252 0.53553 1.23650 1.24088 1.27450 1.27940
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66359 0.00354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.76741 -2.74631 -1.52400 -1.51460 -1.51434 -1.50350 -1.49412 -1.49384
0.24810 0.25349 0.32204 0.33271 0.38462 0.38480 0.40472 0.40490
0.43097 0.45263 0.52263 0.53565 1.23637 1.24080 1.27443 1.27755
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66177 0.00407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.76741 -2.74631 -1.52400 -1.51460 -1.51434 -1.50350 -1.49412 -1.49384
0.24810 0.25349 0.32204 0.33271 0.38462 0.38479 0.40472 0.40489
0.43097 0.45263 0.52263 0.53565 1.23639 1.24083 1.27380 1.28237
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66177 0.00407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.76741 -2.74631 -1.52414 -1.51447 -1.51433 -1.50386 -1.49398 -1.49361
0.24804 0.25342 0.32218 0.33285 0.38470 0.38474 0.40451 0.40481
0.43093 0.45296 0.52252 0.53553 1.23648 1.24085 1.27337 1.27461
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66359 0.00354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.76741 -2.74631 -1.52414 -1.51447 -1.51433 -1.50386 -1.49398 -1.49361
0.24804 0.25342 0.32218 0.33285 0.38470 0.38474 0.40451 0.40481
0.43093 0.45296 0.52252 0.53553 1.23647 1.24087 1.27389 1.28017
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99998
0.66359 0.00354 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76546 -2.74432 -1.52182 -1.52156 -1.52156 -1.50153 -1.50126 -1.50103
0.30484 0.30495 0.30498 0.32023 0.32036 0.32050 0.46622 0.46645
0.48128 0.48151 0.88725 0.88736 0.88737 0.89732 0.89732 0.89745
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 8 -124.33784827227 6.277E-05 2.751E-03 1.764E-04
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.43040 Average Vxc (hartree)= -0.59699
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.76970 -2.74841 -1.52560 -1.52556 -1.52553 -1.50505 -1.50503 -1.50494
0.30260 0.30262 0.30263 0.31849 0.31853 0.31854 0.46292 0.46299
0.47761 0.47767 0.88542 0.88544 0.88545 0.89550 0.89551 0.89552
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77163 -2.75039 -1.52802 -1.51841 -1.51836 -1.50750 -1.49767 -1.49758
0.24720 0.25232 0.31984 0.33016 0.38158 0.38158 0.40218 0.40226
0.42740 0.45008 0.51982 0.53246 1.23509 1.23901 1.27235 1.27268
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66392 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77163 -2.75039 -1.52802 -1.51841 -1.51836 -1.50750 -1.49767 -1.49758
0.24720 0.25232 0.31984 0.33016 0.38158 0.38158 0.40219 0.40226
0.42740 0.45008 0.51982 0.53246 1.23510 1.23901 1.27229 1.27422
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66392 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77163 -2.75039 -1.52797 -1.51842 -1.51839 -1.50741 -1.49768 -1.49766
0.24722 0.25234 0.31980 0.33012 0.38156 0.38160 0.40225 0.40227
0.42740 0.44999 0.51985 0.53249 1.23507 1.23898 1.27227 1.27298
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66419 0.00279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77163 -2.75039 -1.52797 -1.51842 -1.51839 -1.50741 -1.49768 -1.49766
0.24722 0.25234 0.31980 0.33012 0.38156 0.38160 0.40225 0.40227
0.42740 0.44999 0.51985 0.53249 1.23507 1.23897 1.27202 1.27506
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66419 0.00279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77163 -2.75039 -1.52802 -1.51841 -1.51836 -1.50750 -1.49767 -1.49758
0.24720 0.25232 0.31984 0.33016 0.38158 0.38158 0.40218 0.40226
0.42740 0.45008 0.51982 0.53246 1.23509 1.23899 1.27201 1.27230
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66392 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77163 -2.75039 -1.52802 -1.51841 -1.51836 -1.50750 -1.49767 -1.49758
0.24720 0.25232 0.31984 0.33016 0.38158 0.38158 0.40219 0.40226
0.42740 0.45008 0.51982 0.53246 1.23509 1.23901 1.27211 1.27374
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.66392 0.00269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.76970 -2.74841 -1.52560 -1.52556 -1.52553 -1.50505 -1.50503 -1.50494
0.30260 0.30262 0.30263 0.31849 0.31853 0.31854 0.46292 0.46299
0.47761 0.47767 0.88542 0.88544 0.88545 0.89550 0.89551 0.89552
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 9 -124.33785053287 -2.261E-06 7.909E-04 2.082E-05
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42972 Average Vxc (hartree)= -0.59703
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77051 -2.74933 -1.52631 -1.52630 -1.52626 -1.50587 -1.50586 -1.50582
0.30213 0.30215 0.30216 0.31812 0.31813 0.31814 0.46238 0.46239
0.47671 0.47672 0.88495 0.88496 0.88498 0.89521 0.89522 0.89524
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77244 -2.75130 -1.52873 -1.51914 -1.51912 -1.50830 -1.49851 -1.49849
0.24699 0.25213 0.31941 0.32952 0.38097 0.38099 0.40168 0.40170
0.42672 0.44943 0.51936 0.53173 1.23466 1.23874 1.27183 1.27196
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66427 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77244 -2.75130 -1.52873 -1.51914 -1.51912 -1.50830 -1.49851 -1.49849
0.24699 0.25213 0.31941 0.32952 0.38097 0.38099 0.40168 0.40170
0.42672 0.44943 0.51936 0.53173 1.23466 1.23874 1.27175 1.27264
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66427 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77244 -2.75130 -1.52874 -1.51915 -1.51910 -1.50832 -1.49852 -1.49846
0.24699 0.25213 0.31942 0.32952 0.38096 0.38099 0.40168 0.40169
0.42673 0.44944 0.51935 0.53172 1.23467 1.23874 1.27171 1.27210
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66372 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77244 -2.75130 -1.52874 -1.51915 -1.51910 -1.50832 -1.49852 -1.49846
0.24699 0.25213 0.31942 0.32952 0.38096 0.38099 0.40168 0.40169
0.42673 0.44944 0.51935 0.53172 1.23467 1.23874 1.27163 1.27174
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66372 0.00264 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77244 -2.75130 -1.52873 -1.51914 -1.51912 -1.50830 -1.49851 -1.49849
0.24699 0.25213 0.31941 0.32952 0.38097 0.38099 0.40168 0.40170
0.42672 0.44943 0.51936 0.53173 1.23466 1.23874 1.27166 1.27177
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66427 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77244 -2.75130 -1.52873 -1.51914 -1.51912 -1.50830 -1.49851 -1.49849
0.24699 0.25213 0.31941 0.32952 0.38097 0.38099 0.40168 0.40170
0.42672 0.44943 0.51936 0.53173 1.23466 1.23874 1.27169 1.27189
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66427 0.00266 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77051 -2.74933 -1.52631 -1.52630 -1.52626 -1.50587 -1.50586 -1.50582
0.30213 0.30215 0.30216 0.31812 0.31813 0.31814 0.46238 0.46239
0.47671 0.47672 0.88495 0.88496 0.88498 0.89521 0.89522 0.89524
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 10 -124.33785061558 -8.271E-08 2.141E-04 4.574E-07
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42986 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52613 -1.52613 -1.50571 -1.50571 -1.50570
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88498 0.88498 0.89534 0.89536 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44954 0.51946 0.53185 1.23463 1.23889 1.27173 1.27177
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66398 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44954 0.51946 0.53185 1.23463 1.23889 1.27170 1.27214
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66398 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51897 -1.51896 -1.50816 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32963 0.38110 0.38111 0.40178 0.40180
0.42687 0.44954 0.51947 0.53185 1.23463 1.23889 1.27167 1.27185
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66415 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51897 -1.51896 -1.50816 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32963 0.38110 0.38111 0.40178 0.40180
0.42687 0.44954 0.51947 0.53185 1.23463 1.23889 1.27164 1.27168
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66415 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44954 0.51946 0.53185 1.23463 1.23889 1.27166 1.27171
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66398 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77227 -2.75115 -1.52857 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24697 0.25223 0.31949 0.32964 0.38110 0.38111 0.40178 0.40179
0.42687 0.44954 0.51946 0.53185 1.23463 1.23889 1.27166 1.27169
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66398 0.00270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52613 -1.52613 -1.50571 -1.50571 -1.50570
0.30222 0.30222 0.30223 0.31822 0.31823 0.31823 0.46253 0.46253
0.47685 0.47685 0.88497 0.88498 0.88498 0.89534 0.89536 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 11 -124.33785056406 5.152E-08 1.264E-04 3.165E-07
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42986 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77034 -2.74921 -1.52614 -1.52614 -1.52614 -1.50573 -1.50573 -1.50573
0.30221 0.30222 0.30222 0.31820 0.31822 0.31822 0.46252 0.46252
0.47683 0.47683 0.88496 0.88496 0.88497 0.89534 0.89535 0.89535
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40177 0.40177
0.42686 0.44951 0.51946 0.53183 1.23461 1.23889 1.27167 1.27169
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40177 0.40177
0.42686 0.44951 0.51946 0.53183 1.23461 1.23889 1.27165 1.27187
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40176 0.40178
0.42686 0.44951 0.51946 0.53183 1.23462 1.23889 1.27164 1.27173
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40176 0.40178
0.42686 0.44951 0.51946 0.53183 1.23462 1.23889 1.27163 1.27166
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66402 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40177 0.40177
0.42686 0.44951 0.51946 0.53183 1.23461 1.23889 1.27164 1.27166
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77228 -2.75118 -1.52858 -1.51897 -1.51897 -1.50820 -1.49838 -1.49838
0.24696 0.25223 0.31948 0.32962 0.38110 0.38110 0.40177 0.40177
0.42686 0.44951 0.51946 0.53183 1.23461 1.23889 1.27163 1.27165
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66401 0.00272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77034 -2.74921 -1.52614 -1.52614 -1.52614 -1.50573 -1.50573 -1.50573
0.30221 0.30222 0.30222 0.31820 0.31822 0.31822 0.46252 0.46252
0.47683 0.47683 0.88496 0.88496 0.88497 0.89534 0.89535 0.89535
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
ETOT 12 -124.33785056824 -4.176E-09 1.616E-05 7.131E-09
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31824 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27165 1.27167
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27164 1.27176
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40180
0.42687 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27169
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40180
0.42687 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27166
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27164 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27163 1.27165
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31824 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.84826073E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.84826073E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.84631802E-05 sigma(2 1)= 6.11030788E-06
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum residual= 1.616E-05 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.4000000, 2.4000000, 2.4000000, ]
- [ 2.4000000, -2.4000000, 2.4000000, ]
- [ 2.4000000, 2.4000000, -2.4000000, ]
lattice_lengths: [ 4.15692, 4.15692, 4.15692, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 5.5296000E+01
convergence: {deltae: -4.176E-09, res2: 7.131E-09, residm: 1.616E-05, diffor: null, }
etotal : -1.24337851E+02
entropy : 0.00000000E+00
fermie : 4.29869093E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.84826073E-05, 6.11030788E-06, 0.00000000E+00, ]
- [ 6.11030788E-06, 7.84826073E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.84631802E-05, ]
pressure_GPa: -2.3088E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.11532 15.048741 0.357523 0.357523 -0.000000
---------------------------------------------------------------------
Total magnetization (spheres) 0.357523 0.357523 -0.000000
Total magnetization (exact) 0.350743 0.350743 -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.545403348398239
Compensation charge over fine fft grid = 8.544979297659985
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.33227 0.23117 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.23117 0.06917 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -1.71861 -0.00000 -0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -1.71861 -0.00000 0.00000 0.09100 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -1.71861 0.00000 0.00000 0.09100 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.09100 0.00000 0.00000 2.95729 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.14416 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.14416 -0.00000 -0.00001 ...
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.14856 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.33227 0.23117 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.23117 0.06917 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -1.71861 0.00000 -0.00000 0.09100 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.71861 0.00000 -0.00000 0.09100 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -1.71861 0.00000 -0.00000 0.09100 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.09100 -0.00000 0.00000 2.95729 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.09100 -0.00000 -0.00000 2.95729 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.09100 0.00000 -0.00000 2.95729 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.14416 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.14416 0.00000 -0.00001 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.14856 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.14416 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.00452 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00112 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00469 0.00000 0.00000 0.00580 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00469 0.00000 0.00000 0.00580 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00469 -0.00000 0.00000 0.00580 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00580 0.00000 -0.00000 -0.00294 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00504 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00504 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00302 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00504 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00452 -0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00112 0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00469 -0.00000 -0.00000 -0.00580 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00469 -0.00000 -0.00000 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00469 0.00000 -0.00000 -0.00580 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00580 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00580 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00580 -0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00504 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00504 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00302 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00504 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.00452 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00112 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00469 0.00000 0.00000 0.00580 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00469 0.00000 0.00000 0.00580 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00469 -0.00000 0.00000 0.00580 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00580 0.00000 -0.00000 -0.00294 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00504 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00504 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00302 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00504 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00452 0.00112 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00112 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00469 -0.00000 0.00000 0.00580 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00469 -0.00000 -0.00000 0.00580 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00469 -0.00000 -0.00000 0.00580 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00580 0.00000 -0.00000 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00580 0.00000 0.00000 -0.00294 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00504 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00504 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00302 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00504 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
1.99339 -0.05849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.05849 1.66649 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 2.01076 0.00000 -0.00000 -0.01501 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 2.01076 0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 2.01076 -0.00000 0.00000 -0.01501 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01501 0.00000 -0.00000 0.01932 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01501 0.00000 0.00000 0.01932 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.01501 -0.00000 0.00000 0.01932 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.67013 0.00000 0.00002 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 1.67013 0.00000 0.00012 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 1.02330 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 1.67013 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
-0.00013 -0.00129 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00129 -0.00357 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00004 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00022 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00022 -0.00000 0.00000 -0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00022 0.00000 -0.00000 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00022 -0.00000 -0.00000 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.13066 -0.00000 0.00002 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.13065 -0.00000 -0.00007 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00448 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00000 0.13065 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
-0.00013 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00129 -0.00357 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00022 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00022 -0.00000 0.00000 -0.00018 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00022 -0.00000 0.00000 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.13066 0.00000 0.00002 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13065 0.00000 -0.00007 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00448 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 0.00000 0.13065 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.792E-08; max= 16.157E-06
0.2500 0.2500 0.2500 1 8.06165E-10 kpt; spin; max resid(k); each band:
2.31E-12 2.22E-11 4.41E-11 4.65E-11 3.21E-11 9.72E-11 8.30E-11 8.21E-11
1.48E-10 2.27E-10 1.44E-10 6.47E-10 7.06E-10 7.20E-10 1.89E-12 7.18E-13
7.71E-13 7.23E-12 2.12E-10 2.90E-10 1.80E-10 7.42E-10 7.91E-10 8.06E-10
-0.2500 0.2500 0.2500 1 1.60428E-05 kpt; spin; max resid(k); each band:
2.38E-11 5.14E-11 1.98E-11 4.43E-11 3.45E-11 6.24E-11 3.34E-11 3.98E-11
1.34E-10 4.58E-10 3.94E-10 9.64E-10 1.20E-10 1.03E-10 2.71E-11 2.84E-11
1.90E-12 4.36E-12 6.87E-11 1.46E-10 1.21E-09 1.23E-09 3.91E-06 1.60E-05
0.2500 -0.2500 0.2500 1 1.61566E-05 kpt; spin; max resid(k); each band:
2.35E-11 5.09E-11 1.97E-11 4.26E-11 3.39E-11 6.26E-11 3.48E-11 3.96E-11
1.35E-10 4.55E-10 3.94E-10 9.56E-10 1.01E-10 9.63E-11 2.62E-11 2.88E-11
1.98E-12 4.40E-12 6.90E-11 1.43E-10 1.11E-09 2.29E-09 7.26E-06 1.62E-05
-0.2500 -0.2500 0.2500 1 1.49750E-05 kpt; spin; max resid(k); each band:
1.78E-11 3.99E-11 2.49E-11 5.33E-11 2.32E-11 6.22E-11 3.11E-11 3.07E-11
1.93E-10 4.79E-10 3.49E-10 8.56E-10 9.57E-11 1.73E-10 1.87E-11 1.73E-11
2.05E-12 1.28E-11 5.61E-11 1.78E-10 8.67E-10 6.72E-10 5.20E-06 1.50E-05
0.2500 0.2500 -0.2500 1 2.27231E-06 kpt; spin; max resid(k); each band:
1.78E-11 3.99E-11 2.49E-11 5.34E-11 2.38E-11 6.22E-11 3.03E-11 3.11E-11
1.94E-10 5.13E-10 3.48E-10 8.54E-10 9.67E-11 1.74E-10 1.78E-11 1.70E-11
2.04E-12 1.26E-11 6.10E-11 1.79E-10 4.36E-10 6.18E-10 1.41E-06 2.27E-06
-0.2500 0.2500 -0.2500 1 4.33887E-06 kpt; spin; max resid(k); each band:
2.40E-11 5.08E-11 1.98E-11 4.39E-11 3.46E-11 6.24E-11 3.48E-11 4.08E-11
1.30E-10 4.61E-10 3.93E-10 9.45E-10 1.04E-10 1.02E-10 2.62E-11 2.74E-11
1.92E-12 4.31E-12 6.81E-11 1.45E-10 4.02E-10 1.24E-09 7.82E-07 4.34E-06
0.2500 -0.2500 -0.2500 1 5.47422E-06 kpt; spin; max resid(k); each band:
2.39E-11 5.07E-11 1.99E-11 4.42E-11 3.45E-11 6.23E-11 3.48E-11 4.22E-11
1.30E-10 4.57E-10 3.93E-10 9.71E-10 1.04E-10 1.03E-10 2.63E-11 2.76E-11
1.90E-12 4.31E-12 6.80E-11 1.45E-10 4.53E-10 6.91E-10 4.30E-06 5.47E-06
-0.2500 -0.2500 -0.2500 1 9.04195E-10 kpt; spin; max resid(k); each band:
2.32E-12 2.21E-11 4.40E-11 4.64E-11 3.21E-11 1.01E-10 8.55E-11 8.30E-11
1.43E-10 2.26E-10 1.48E-10 6.49E-10 7.07E-10 7.14E-10 1.89E-12 7.07E-13
7.82E-13 6.81E-12 2.09E-10 2.67E-10 1.80E-10 5.44E-10 9.04E-10 7.41E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.4574E-29; max dE/dt= 2.5244E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.800000000000 4.800000000000 4.800000000000 bohr
= 2.540050601232 2.540050601232 2.540050601232 angstroms
prteigrs : about to open file t14o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.42987 Average Vxc (hartree)= -0.59702
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31824 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27165 1.27167
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27164 1.27176
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40180
0.42687 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27169
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 24, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49835
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40180
0.42687 0.44953 0.51947 0.53185 1.23462 1.23889 1.27163 1.27166
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 24, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27164 1.27165
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 24, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-2.77226 -2.75115 -1.52856 -1.51896 -1.51896 -1.50817 -1.49836 -1.49836
0.24696 0.25224 0.31949 0.32964 0.38111 0.38111 0.40178 0.40179
0.42687 0.44953 0.51947 0.53185 1.23462 1.23890 1.27163 1.27165
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99996 0.99996
0.66403 0.00271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 24, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-2.77033 -2.74918 -1.52613 -1.52612 -1.52612 -1.50571 -1.50571 -1.50571
0.30222 0.30222 0.30223 0.31822 0.31823 0.31824 0.46253 0.46253
0.47685 0.47685 0.88497 0.88497 0.88498 0.89535 0.89536 0.89536
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.5380E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.4629E+00 at reduced coord. 0.9444 0.9444 0.9444
) Minimum= 6.0178E-02 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 6.0178E-02 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 6.6927E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.3528E-02 at reduced coord. 0.0000 0.0556 0.0000
) Minimum= -8.3462E-04 at reduced coord. 0.2778 0.7778 0.5000
)Next minimum= -8.3461E-04 at reduced coord. 0.2222 0.7222 0.5000
Integrated= 3.5074E-01
y component of magnetization [el/Bohr^3]
) Maximum= 6.6927E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.3528E-02 at reduced coord. 0.0000 0.9444 0.0000
) Minimum= -8.3462E-04 at reduced coord. 0.2222 0.7222 0.5000
)Next minimum= -8.3461E-04 at reduced coord. 0.2778 0.7778 0.5000
Integrated= 3.5074E-01
z component of magnetization [el/Bohr^3]
) Maximum= 1.5226E-07 at reduced coord. 0.7222 0.7222 0.7778
)Next maximum= 1.5226E-07 at reduced coord. 0.2778 0.2778 0.2222
) Minimum= -1.5226E-07 at reduced coord. 0.9444 0.9444 0.2222
)Next minimum= -1.5226E-07 at reduced coord. 0.0556 0.0556 0.7778
Integrated= 0.0000E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 9.4650E-02 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.9843E-02 at reduced coord. 0.0000 0.9444 0.0000
) Minimum= 2.7007E-05 at reduced coord. 0.3333 0.0556 0.3889
)Next minimum= 2.7007E-05 at reduced coord. 0.0556 0.3333 0.3889
Integrated= 5.2012E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 5.9276E-02 at reduced coord. 0.0000 0.6111 0.0000
)Next maximum= 5.9276E-02 at reduced coord. 0.0000 0.3889 0.0000
) Minimum= 2.0910E-04 at reduced coord. 0.3333 0.0556 0.3889
)Next minimum= 2.0910E-04 at reduced coord. 0.0556 0.3333 0.3889
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.27659131194384E+01
hartree : 1.85151368309584E+01
xc : -1.19953788783421E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
local_psp : -4.91464469290953E+01
spherical_terms : -7.49716773721627E+00
internal : -1.24335849714754E+02
'-kT*entropy' : -1.98012619759322E-03
total_energy : -1.24337829840952E+02
total_energy_eV : -3.38340441612151E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.18854278047116E+01
Ewald energy : -9.70462253202573E+01
psp_core : 1.00683191997598E+01
xc_dc : -1.48452711427521E+01
spherical_terms : -1.06272653740803E+01
internal : -1.24335870442041E+02
'-kT*entropy' : -1.98012619759322E-03
total_energy_dc : -1.24337850568239E+02
total_energy_dc_eV : -3.38340498013967E+03
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 -0.000000000001 -0.000000000001 -0.000000000001
residual contribution to red. grads
1 0.000000000001 0.000000000001 0.000000000001
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.84826073E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.84826073E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.84631802E-05 sigma(2 1)= 6.11030788E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.3088E+00 GPa]
- sigma(1 1)= 2.30903764E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.30903764E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.30846607E+00 sigma(2 1)= 1.79771434E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.8000000000E+00 4.8000000000E+00 4.8000000000E+00 Bohr
amu 5.58470000E+01
bs_loband1 0 0
bs_loband2 0
bs_loband3 0
bs_loband4 0
bs_loband5 0
ecut 1.00000000E+01 Hartree
etotal1 -1.2433785074E+02
etotal2 -1.2433785057E+02
etotal3 -1.2433785054E+02
etotal4 -1.2433785057E+02
etotal5 -1.2433785057E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
ixc -101130
jdtset 1 2 3 4 5
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 8.31384388E+00
P mkmem 8
natom 1
nband1 12
nband2 24
nband3 24
nband4 24
nband5 24
ndtset 5
ngfft 12 12 12
ngfftdg 18 18 18
nkpt 8
nspden1 2
nspden2 4
nspden3 4
nspden4 4
nspden5 4
nspinor1 1
nspinor2 2
nspinor3 2
nspinor4 2
nspinor5 2
nsppol1 2
nsppol2 1
nsppol3 1
nsppol4 1
nsppol5 1
nstep 12
nsym1 48
nsym2 8
nsym3 8
nsym4 8
nsym5 4
ntypat 1
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occopt 7
pawecutdg 2.00000000E+01 Hartree
prtvol 11
ptgroupma1 0
ptgroupma2 15
ptgroupma3 15
ptgroupma4 15
ptgroupma5 7
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 229
spgroup2 97
spgroup3 97
spgroup4 97
spgroup5 22
spinat1 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
spinat3 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat4 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
spinat5 2.8284271247E+00 2.8284271247E+00 0.0000000000E+00
strten1 7.9246989474E-05 7.9246989474E-05 7.9246989474E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 7.9455796563E-05 7.9455796563E-05 7.9287290370E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 7.9262479029E-05 7.8964227103E-05 7.8964227103E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 7.8770039307E-05 7.8573913136E-05 7.8770039307E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 7.8482607298E-05 7.8482607298E-05 7.8463180226E-05
0.0000000000E+00 0.0000000000E+00 6.1103078779E-06
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
symafm4 1 -1 -1 1 -1 1 1 -1
symafm5 1 -1 -1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
symrel2 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0
-1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
1 1 1 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0
0 -1 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 1 1
symrel4 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
-1 0 0 1 1 1 0 0 -1 0 -1 0 0 0 -1 1 1 1
1 1 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0
symrel5 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
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tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolwfr 1.00000000E-12
typat 1
usexcnhat 1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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