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abinit/tests/tutoparal/Refs/tucalc_crpa_4.out

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.Version 8.11.8 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu6.3 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 : Mon 17 Jun 2019.
- ( at 10h06 )
- input file -> tucrpa_4.in
- output file -> tucrpa_4.out
- root for input files -> tucrpa_I
- root for output files -> tucrpa_O
- inpspheads : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/V.xml
- inpspheads : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- inpspheads : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/O.xml
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 762 nfft = 13824 nkpt = 32
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 15.227 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 6 blocks of mpw integer numbers, for 0.017 Mbytes.
P 451 blocks of mpw real(dp) numbers, for 2.622 Mbytes.
P 11 blocks of nfft (fine grid) real(dp) numbers, for 2.266 Mbytes.
P 21 blocks of nfft (coarse grid) real(dp) numbers, for 2.215 Mbytes.
P Additional integer numbers, for 0.178 Mbytes.
P Additional real(dp) numbers, for 6.956 Mbytes.
P With residue estimated to be 0.973 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 14.903 Mbytes.
P Main chain + nonlop.f + opernl.f 15.227 Mbytes.
P XC chain 10.874 Mbytes.
P mkrho chain 10.653 Mbytes.
P fourdp chain 10.292 Mbytes.
- parallel k-point chain 10.404 Mbytes.
P newvtr chain 10.472 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 18.606 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 762 nfft = 13824 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 13.359 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 6 blocks of mpw integer numbers, for 0.017 Mbytes.
P 451 blocks of mpw real(dp) numbers, for 2.622 Mbytes.
P 8 blocks of nfft (fine grid) real(dp) numbers, for 1.648 Mbytes.
P 5 blocks of nfft (coarse grid) real(dp) numbers, for 0.527 Mbytes.
P Additional integer numbers, for 0.191 Mbytes.
P Additional real(dp) numbers, for 7.380 Mbytes.
P With residue estimated to be 0.973 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 13.035 Mbytes.
P Main chain + nonlop.f + opernl.f 13.359 Mbytes.
P XC chain 8.801 Mbytes.
P mkrho chain 8.779 Mbytes.
P fourdp chain 8.195 Mbytes.
- parallel k-point chain 8.537 Mbytes.
P newvtr chain 8.183 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 18.606 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 762 nfft = 13824 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 15.723 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 6 blocks of mpw integer numbers, for 0.017 Mbytes.
P 451 blocks of mpw real(dp) numbers, for 2.622 Mbytes.
P 11 blocks of nfft (fine grid) real(dp) numbers, for 2.266 Mbytes.
P 21 blocks of nfft (coarse grid) real(dp) numbers, for 2.215 Mbytes.
P Additional integer numbers, for 0.191 Mbytes.
P Additional real(dp) numbers, for 7.439 Mbytes.
P With residue estimated to be 0.973 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 15.399 Mbytes.
P Main chain + nonlop.f + opernl.f 15.723 Mbytes.
P XC chain 11.371 Mbytes.
P mkrho chain 11.150 Mbytes.
P fourdp chain 10.788 Mbytes.
- parallel k-point chain 10.901 Mbytes.
P newvtr chain 10.969 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 18.606 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 300
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 50 mffmem = 1 mkmem = 1
mpw = 762 nfft = 13824 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 14.569 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 6 blocks of mpw integer numbers, for 0.017 Mbytes.
P 451 blocks of mpw real(dp) numbers, for 2.622 Mbytes.
P 11 blocks of nfft (fine grid) real(dp) numbers, for 2.266 Mbytes.
P 21 blocks of nfft (coarse grid) real(dp) numbers, for 2.215 Mbytes.
P Additional integer numbers, for 0.191 Mbytes.
P Additional real(dp) numbers, for 6.285 Mbytes.
P With residue estimated to be 0.973 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 14.245 Mbytes.
P Main chain + nonlop.f + opernl.f 14.569 Mbytes.
P XC chain 10.217 Mbytes.
P mkrho chain 9.996 Mbytes.
P fourdp chain 9.634 Mbytes.
- parallel k-point chain 9.747 Mbytes.
P newvtr chain 9.815 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 18.606 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
dmatpuopt 1
dmftbandf1 0
dmftbandf2 23
dmftbandf3 0
dmftbandf4 0
dmftbandi1 0
dmftbandi2 21
dmftbandi3 0
dmftbandi4 0
dmft_solv1 5
dmft_solv2 0
dmft_solv3 5
dmft_solv4 5
ecut1 1.20000000E+01 Hartree
ecut2 1.20000000E+01 Hartree
ecut3 1.19824785E+01 Hartree
ecut4 1.19824785E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.86788191E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 2.99561963E+01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 1.19824785E+01 Hartree
ecutwfn4 1.19824785E+01 Hartree
- fftalg 312
freqremax1 0.00000000E+00 Hartree
freqremax2 0.00000000E+00 Hartree
freqremax3 3.67493254E-01 Hartree
freqremax4 0.00000000E+00 Hartree
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 0.00000000E+00 Hartree
freqspmax4 3.67493254E-01 Hartree
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 2
gwcalctyp4 2
- gwpara1 2
- gwpara2 2
- gwpara3 1
- gwpara4 1
iscf1 17
iscf2 -2
iscf3 17
iscf4 17
ixc 7
jdtset 1 2 3 4
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90420000E+01
kssform 3
lpawu1 2 -1 -1
lpawu2 2 -1 -1
lpawu3 1 -1 -1
lpawu4 1 -1 -1
P mkmem 1
mqgrid1 0
mqgrid2 0
mqgrid3 0
mqgrid4 300
mqgriddg1 0
mqgriddg2 0
mqgriddg3 0
mqgriddg4 300
natom 5
nband 50
nbandkss1 0
nbandkss2 -1
nbandkss3 0
nbandkss4 0
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 -1
nfreqim3 0
nfreqim4 -1
nfreqre1 -1
nfreqre2 -1
nfreqre3 1
nfreqre4 -1
nfreqsp1 0
nfreqsp2 0
nfreqsp3 0
nfreqsp4 1
ngfft 24 24 24
ngfftdg 30 30 30
nkpt 32
nline 5
nnsclo 2
npweps1 0
npweps2 0
npweps3 203
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 2969
npwwfn1 0
npwwfn2 0
npwwfn3 751
npwwfn4 751
nstep 40
nsym 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optforces1 2
optforces2 0
optforces3 2
optforces4 2
- paral_atom1 1
- paral_atom2 0
- paral_atom3 0
- paral_atom4 0
pawecutdg 2.00000000E+01 Hartree
pawoptosc 1
pawprtvol 3
prtvol 10
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
tolvrs1 1.00000000E-13
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-15
tolvrs4 1.00000000E-15
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-18
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 3.67493254E-03 Hartree
typat 1 2 3 3 3
ucrpa 1
ucrpa_bands1 -1 -1
ucrpa_bands2 -1 -1
ucrpa_bands3 21 23
ucrpa_bands4 -1 -1
usedmft1 0
usedmft2 1
usedmft3 0
usedmft4 0
usepawu1 1
usepawu2 10
usepawu3 1
usepawu4 1
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 8.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- nproc = 32
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/V.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02290427
mmax= 910
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 744 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20669967
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.22443E-03 BB= 0.85283E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.81361893
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 1337 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
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 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.42644211E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 50 bands with npw= 754 for ikpt= 1 by node 0
P newkpt: treating 50 bands with npw= 762 for ikpt= 2 by node 1
P newkpt: treating 50 bands with npw= 762 for ikpt= 3 by node 2
P newkpt: treating 50 bands with npw= 754 for ikpt= 4 by node 3
P newkpt: treating 50 bands with npw= 762 for ikpt= 5 by node 4
P newkpt: treating 50 bands with npw= 753 for ikpt= 6 by node 5
P newkpt: treating 50 bands with npw= 753 for ikpt= 7 by node 6
P newkpt: treating 50 bands with npw= 762 for ikpt= 8 by node 7
P newkpt: treating 50 bands with npw= 762 for ikpt= 9 by node 8
P newkpt: treating 50 bands with npw= 753 for ikpt= 10 by node 9
P newkpt: treating 50 bands with npw= 753 for ikpt= 11 by node 10
P newkpt: treating 50 bands with npw= 762 for ikpt= 12 by node 11
P newkpt: treating 50 bands with npw= 754 for ikpt= 13 by node 12
P newkpt: treating 50 bands with npw= 762 for ikpt= 14 by node 13
P newkpt: treating 50 bands with npw= 762 for ikpt= 15 by node 14
P newkpt: treating 50 bands with npw= 754 for ikpt= 16 by node 15
P newkpt: treating 50 bands with npw= 762 for ikpt= 17 by node 16
P newkpt: treating 50 bands with npw= 753 for ikpt= 18 by node 17
P newkpt: treating 50 bands with npw= 753 for ikpt= 19 by node 18
P newkpt: treating 50 bands with npw= 762 for ikpt= 20 by node 19
P newkpt: treating 50 bands with npw= 753 for ikpt= 21 by node 20
P newkpt: treating 50 bands with npw= 753 for ikpt= 22 by node 21
P newkpt: treating 50 bands with npw= 753 for ikpt= 23 by node 22
P newkpt: treating 50 bands with npw= 753 for ikpt= 24 by node 23
P newkpt: treating 50 bands with npw= 753 for ikpt= 25 by node 24
P newkpt: treating 50 bands with npw= 753 for ikpt= 26 by node 25
P newkpt: treating 50 bands with npw= 753 for ikpt= 27 by node 26
P newkpt: treating 50 bands with npw= 753 for ikpt= 28 by node 27
P newkpt: treating 50 bands with npw= 762 for ikpt= 29 by node 28
P newkpt: treating 50 bands with npw= 753 for ikpt= 30 by node 29
P newkpt: treating 50 bands with npw= 753 for ikpt= 31 by node 30
P newkpt: treating 50 bands with npw= 762 for ikpt= 32 by node 31
_setup2: Arith. and geom. avg. npw (full set) are 756.500 756.488
******************************************
DFT+U Method used: FLL
******************************************
=======================================================================
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
(it is assumed that the wavefunction for the first reference
energy in PAW atomic data is an atomic eigenvalue)
Max value of the radius in atomic data file = 201.3994
Max value of the mesh in atomic data file = 910
PAW radius is = 2.2000
PAW value of the mesh for integration is = 587
Integral of atomic wavefunction until rpaw = 0.8418
For an atomic wfn truncated at rmax = 201.3994
The norm of the wfn is = 1.0000
The bare interaction (no renormalization) = 17.7996 eV
The bare interaction (for a renorm. wfn ) = 17.7996 eV
For an atomic wfn truncated at rmax = 2.2000
The norm of the wfn is = 0.8418
The bare interaction (no renormalization) = 16.0038 eV
The bare interaction (for a renorm. wfn ) = 22.5848 eV
=======================================================================
================================================================================
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -151.72919607689 -1.517E+02 1.416E+00 1.695E+01
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.34535 Average Vxc (hartree)= -0.44565
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.02449 -1.08170 -1.07858 -1.07396 -0.88289 -0.50245 -0.47012 -0.46860
-0.23652 -0.23284 -0.22900 0.02150 0.03600 0.03976 0.07707 0.07758
0.09599 0.10149 0.11888 0.12384 0.33446 0.33775 0.34691 0.41698
0.43883 0.47710 0.47852 0.49703 0.59632 0.59826 0.61271 0.77042
0.83127 0.83539 0.87521 0.91592 0.99543 1.00310 1.01832 1.02895
1.04409 1.05168 1.07280 1.13866 1.16235 1.26799 1.35737 1.44846
1.48697 1.59153
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.90183 1.77551 0.79066 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.02051 -1.08644 -1.08180 -1.07609 -0.88080 -0.49977 -0.46988 -0.46547
-0.23531 -0.23006 -0.22620 -0.00508 0.02603 0.03420 0.04285 0.05686
0.08478 0.09857 0.10206 0.11751 0.33340 0.36563 0.37190 0.42498
0.48815 0.51686 0.52987 0.56200 0.59073 0.60027 0.62465 0.73703
0.79255 0.81478 0.84857 0.85788 0.94266 0.95497 0.97235 0.99669
1.01864 1.08285 1.09414 1.15895 1.20784 1.22946 1.26437 1.33557
1.48095 1.54395
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.92550 0.00799 0.00146 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.00157 -1.07878 -1.07627 -1.06528 -0.87016 -0.49434 -0.46724 -0.46204
-0.23287 -0.22901 -0.21936 -0.00199 0.03134 0.04174 0.04714 0.06221
0.08924 0.10396 0.11544 0.13825 0.36047 0.38181 0.40384 0.45909
0.49725 0.52187 0.53309 0.57731 0.59661 0.60139 0.63257 0.74196
0.79806 0.81729 0.84945 0.85628 0.94124 0.97326 0.98199 1.01879
1.03214 1.08067 1.10385 1.17458 1.23623 1.25699 1.33218 1.42701
1.51179 1.62884
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.03218 0.00010 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.01504 -1.08530 -1.08093 -1.07741 -0.88192 -0.50159 -0.47123 -0.46908
-0.23621 -0.23512 -0.22825 0.02056 0.03323 0.03891 0.07763 0.08127
0.09695 0.10081 0.11612 0.13304 0.32409 0.33000 0.33285 0.42645
0.43127 0.47747 0.48201 0.49063 0.59410 0.59779 0.60585 0.78098
0.82568 0.83640 0.88715 0.91478 0.99466 0.99769 1.01258 1.02422
1.04599 1.06515 1.07558 1.10642 1.18208 1.26628 1.37406 1.40919
1.44153 1.58563
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.99387 1.96976 1.93546 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.00723 -1.08432 -1.08128 -1.07829 -0.87632 -0.50101 -0.46908 -0.46234
-0.23421 -0.23192 -0.22455 -0.00364 0.02843 0.03536 0.04381 0.05735
0.08350 0.09902 0.10552 0.11260 0.34374 0.37466 0.38468 0.43039
0.49192 0.52664 0.53250 0.57558 0.59843 0.60844 0.63991 0.74438
0.79395 0.82624 0.86239 0.87769 0.95334 0.95913 0.98292 1.00052
1.04553 1.09740 1.10797 1.13575 1.17664 1.21443 1.26430 1.37702
1.47034 1.56234
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.21529 0.00069 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.02669 -1.08756 -1.08197 -1.07532 -0.87811 -0.48504 -0.46762 -0.46473
-0.23672 -0.23523 -0.22981 -0.01673 0.00790 0.01788 0.03859 0.05744
0.06588 0.09761 0.10653 0.13368 0.37337 0.38048 0.40016 0.45871
0.51396 0.54469 0.55635 0.58340 0.59546 0.62428 0.65900 0.73298
0.74643 0.78711 0.81341 0.83111 0.84869 0.91071 1.01283 1.02229
1.05569 1.09849 1.13930 1.17019 1.19449 1.21640 1.31191 1.36924
1.40995 1.50926
occupation numbers for kpt# 6
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kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
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1.05005 1.10399 1.14873 1.18938 1.20683 1.22359 1.32637 1.36889
1.42618 1.49971
occupation numbers for kpt# 7
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
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1.03169 1.08824 1.10953 1.14521 1.22795 1.25859 1.30987 1.39031
1.50613 1.58705
occupation numbers for kpt# 8
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
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0.80475 0.81432 0.85700 0.86159 0.95109 0.96032 0.98213 0.99869
1.00731 1.08130 1.12688 1.18345 1.20381 1.24335 1.29264 1.37527
1.48162 1.61647
occupation numbers for kpt# 9
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
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0.07261 0.10364 0.11261 0.14000 0.37804 0.40199 0.42409 0.46600
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0.75814 0.78500 0.81503 0.83278 0.85764 0.90731 1.01140 1.03156
1.03787 1.11912 1.15818 1.21101 1.22303 1.25798 1.29162 1.44214
1.50512 1.55095
occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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-0.23822 -0.23586 -0.22445 -0.01474 0.00804 0.01036 0.04213 0.05085
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0.51753 0.55249 0.55628 0.58369 0.59426 0.63066 0.64786 0.73837
0.74795 0.77988 0.80895 0.83062 0.84926 0.90272 1.00818 1.00929
1.04112 1.11042 1.12200 1.18390 1.20261 1.22765 1.28476 1.33019
1.45037 1.52920
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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-0.23361 -0.23102 -0.22549 -0.00271 0.03167 0.03978 0.04461 0.06118
0.09484 0.10112 0.10916 0.12169 0.35638 0.40041 0.41960 0.45586
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0.79189 0.81994 0.85820 0.87360 0.95908 0.97504 0.98067 1.00639
1.01901 1.08277 1.11130 1.21398 1.24686 1.28402 1.40971 1.45348
1.51806 1.56408
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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0.09416 0.10875 0.11697 0.12257 0.32774 0.33023 0.34331 0.42381
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0.81831 0.83723 0.87258 0.91462 0.98704 0.99271 1.02083 1.03047
1.05123 1.06470 1.07598 1.13528 1.19002 1.28765 1.35626 1.40280
1.45128 1.52823
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.02336 -1.08533 -1.08403 -1.07584 -0.88219 -0.49694 -0.46924 -0.46221
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1.00611 1.06916 1.10655 1.15232 1.18691 1.22064 1.26666 1.36580
1.44607 1.49565
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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0.78833 0.81845 0.85050 0.86822 0.94960 0.95879 0.97577 1.01047
1.01899 1.06937 1.10482 1.15177 1.18937 1.22717 1.30009 1.38952
1.47443 1.58736
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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0.83120 0.83815 0.88134 0.92448 0.98817 0.99554 1.01943 1.03414
1.05890 1.07943 1.10619 1.15934 1.21659 1.29807 1.37885 1.43809
1.49293 1.61705
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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1.01170 1.07982 1.11085 1.13260 1.19253 1.22777 1.29715 1.36976
1.48144 1.62484
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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1.05157 1.12618 1.13140 1.20089 1.21252 1.26939 1.31433 1.40716
1.43161 1.52458
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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1.39395 1.51362
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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1.48442 1.52276
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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1.07454 1.15663 1.19089 1.20810 1.26021 1.30073 1.36728 1.44494
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occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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0.97384 1.10841 1.14522 1.16617 1.21807 1.25689 1.33862 1.39323
1.45886 1.51035
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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1.00337 1.13543 1.15693 1.18919 1.26447 1.32145 1.37213 1.44563
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occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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2.00000 2.00000 2.00000 2.00000 0.00500 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
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.02045 -1.08715 -1.08128 -1.07576 -0.87454 -0.48780 -0.46790 -0.46136
-0.23650 -0.23309 -0.22803 -0.01326 0.00871 0.01853 0.04419 0.05305
0.07017 0.09941 0.10823 0.13454 0.36282 0.38709 0.41135 0.45864
0.52045 0.55063 0.56131 0.58596 0.58823 0.62539 0.64778 0.73557
0.74913 0.78965 0.81639 0.82886 0.84902 0.89744 1.00898 1.02607
1.05528 1.10532 1.14068 1.17451 1.19054 1.23384 1.27208 1.34587
1.42098 1.50482
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.01711 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-1.98719 -1.08070 -1.07263 -1.05622 -0.86555 -0.45969 -0.45083 -0.44381
-0.24574 -0.24301 -0.23607 -0.01784 0.01069 0.02205 0.03682 0.03881
0.04745 0.14062 0.15015 0.16471 0.41463 0.42735 0.45156 0.52632
0.53823 0.54320 0.56342 0.56872 0.63032 0.64656 0.65658 0.75005
0.78642 0.80047 0.82242 0.87440 0.88858 0.91548 0.96559 0.97856
0.99988 1.13649 1.16434 1.21530 1.26682 1.33448 1.38806 1.45977
1.52908 1.71054
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.01648 -1.08294 -1.07640 -1.06526 -0.85636 -0.46829 -0.46003 -0.45122
-0.24702 -0.24306 -0.23842 -0.02366 0.01238 0.02458 0.03178 0.03768
0.05318 0.12973 0.13589 0.16291 0.40433 0.41507 0.43863 0.52309
0.53117 0.54259 0.54732 0.56341 0.62001 0.63739 0.66103 0.74732
0.78152 0.79758 0.81579 0.87033 0.88891 0.89818 0.94319 0.97864
0.99810 1.14323 1.16750 1.17480 1.25226 1.28026 1.35434 1.38818
1.45039 1.56017
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.02353 -1.08843 -1.08693 -1.07421 -0.88034 -0.48895 -0.46711 -0.46458
-0.23775 -0.23440 -0.22683 -0.01557 0.00713 0.01276 0.04428 0.05341
0.06329 0.09945 0.10544 0.13316 0.36347 0.37875 0.39457 0.45443
0.51317 0.54880 0.55433 0.58263 0.58991 0.62099 0.64698 0.73250
0.74317 0.79157 0.81894 0.82522 0.85162 0.89455 1.00640 1.00949
1.04475 1.10677 1.12613 1.17281 1.18995 1.23935 1.29508 1.34438
1.40151 1.46184
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.01434 0.00023 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.02371 -1.08099 -1.07767 -1.07211 -0.87179 -0.49631 -0.46809 -0.45939
-0.23492 -0.23031 -0.22510 0.00105 0.03005 0.03766 0.04468 0.06412
0.08822 0.10424 0.11646 0.11843 0.35067 0.37253 0.38490 0.43767
0.49532 0.52237 0.53319 0.57354 0.59075 0.60035 0.62668 0.74652
0.80036 0.82994 0.85747 0.87080 0.94820 0.96026 0.98046 1.00702
1.02515 1.07521 1.11231 1.16998 1.20823 1.24031 1.27593 1.44120
1.51658 1.61893
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.38053 0.00123 0.00004 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.00930 -1.08345 -1.07681 -1.07270 -0.86622 -0.48524 -0.46286 -0.45302
-0.23613 -0.23268 -0.22413 -0.01489 0.01193 0.01604 0.04482 0.06500
0.07117 0.10118 0.12182 0.14231 0.39027 0.40346 0.41855 0.46995
0.51578 0.55351 0.56216 0.59184 0.59571 0.63814 0.66038 0.74749
0.76593 0.78504 0.80967 0.82252 0.86256 0.90666 1.00893 1.03798
1.04555 1.11777 1.14998 1.18694 1.24946 1.30380 1.34739 1.39036
1.43713 1.59676
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 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
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.01950 -1.08680 -1.08258 -1.07570 -0.87219 -0.48529 -0.46817 -0.46102
-0.23795 -0.23573 -0.22804 -0.01475 0.00923 0.01677 0.04284 0.05255
0.06750 0.09894 0.11513 0.12685 0.37126 0.39066 0.41634 0.44954
0.52752 0.55290 0.56568 0.58724 0.60038 0.63304 0.64931 0.73724
0.74790 0.78738 0.81757 0.82646 0.85536 0.90835 1.00569 1.02729
1.05304 1.12280 1.13766 1.18426 1.20396 1.21851 1.28232 1.32920
1.42289 1.49465
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00173 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
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.02501 -1.08570 -1.08306 -1.07804 -0.87870 -0.49762 -0.46991 -0.46504
-0.23584 -0.23109 -0.22637 -0.00377 0.02794 0.03485 0.04608 0.06065
0.08412 0.09890 0.10125 0.10729 0.34005 0.36732 0.38686 0.42460
0.47878 0.52060 0.53271 0.56816 0.59397 0.61036 0.62462 0.73432
0.80367 0.82133 0.84855 0.85690 0.94400 0.95147 0.97270 1.00291
1.01708 1.07743 1.12032 1.15616 1.22305 1.24874 1.27900 1.41921
1.49107 1.59027
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.61770 0.00505 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 2 -152.25985515630 -5.307E-01 8.421E-03 1.139E+02
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.24197 Average Vxc (hartree)= -0.44033
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.26752 -1.31295 -1.31225 -1.30966 -0.93620 -0.40065 -0.35640 -0.35515
-0.27623 -0.27612 -0.27014 0.09109 0.09449 0.09572 0.11773 0.11853
0.13685 0.20214 0.20314 0.21809 0.21855 0.21938 0.22435 0.28382
0.28511 0.46811 0.46844 0.50939 0.56115 0.56148 0.56511 0.74954
0.85421 0.85458 0.87067 0.87642 0.96214 0.96256 0.97381 0.97412
1.06872 1.07343 1.07405 1.07426 1.13757 1.22339 1.22375 1.30595
1.33924 1.35603
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99996 1.99995 1.99699 1.99659 1.99573 1.98360 0.00002
0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.26750 -1.31338 -1.31230 -1.30966 -0.93536 -0.40135 -0.35427 -0.35266
-0.27802 -0.27063 -0.25939 0.02835 0.07692 0.08797 0.09802 0.09888
0.13491 0.18263 0.19333 0.20017 0.22125 0.25315 0.25636 0.27979
0.34666 0.51982 0.52358 0.55878 0.57131 0.59260 0.62660 0.73892
0.77700 0.81730 0.82448 0.85080 0.91889 0.91941 0.96788 0.97073
1.00164 1.06388 1.10163 1.10376 1.14562 1.18358 1.19475 1.25988
1.31470 1.38523
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99998 1.99291 0.09113 0.03907 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.26750 -1.31338 -1.31230 -1.30966 -0.93536 -0.40134 -0.35428 -0.35266
-0.27802 -0.27073 -0.25929 0.02837 0.07697 0.08806 0.09791 0.09881
0.13496 0.18266 0.19338 0.20010 0.22123 0.25310 0.25648 0.27971
0.34667 0.51977 0.52356 0.55882 0.57117 0.59265 0.62674 0.73896
0.77706 0.81712 0.82460 0.85079 0.91897 0.91931 0.96796 0.97080
1.00157 1.06389 1.10158 1.10381 1.14562 1.18356 1.19469 1.25999
1.31702 1.38356
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99998 1.99294 0.09219 0.03781 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.26752 -1.31295 -1.31225 -1.30966 -0.93620 -0.40063 -0.35640 -0.35517
-0.27641 -0.27619 -0.26989 0.09122 0.09472 0.09551 0.11741 0.11854
0.13702 0.20218 0.20313 0.21788 0.21879 0.21929 0.22439 0.28376
0.28515 0.46807 0.46842 0.50936 0.56125 0.56126 0.56532 0.74958
0.85424 0.85438 0.87081 0.87650 0.96190 0.96270 0.97380 0.97415
1.06862 1.07358 1.07409 1.07428 1.13752 1.22338 1.22351 1.30479
1.33886 1.36027
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99996 1.99995 1.99716 1.99637 1.99583 1.98341 0.00002
0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.26750 -1.31296 -1.31223 -1.31016 -0.93536 -0.40143 -0.35413 -0.35278
-0.27791 -0.27064 -0.25946 0.02935 0.07742 0.08837 0.09768 0.09814
0.13381 0.18300 0.19317 0.20008 0.22070 0.25346 0.25643 0.27904
0.34773 0.52004 0.52362 0.55868 0.57128 0.59263 0.62654 0.73884
0.77684 0.81734 0.82421 0.85079 0.91898 0.91956 0.96806 0.97079
1.00186 1.06394 1.10184 1.10363 1.14563 1.18358 1.19453 1.25966
1.31486 1.37643
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99998 1.99389 0.08396 0.03836 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.26748 -1.31336 -1.31227 -1.31014 -0.93464 -0.38430 -0.36217 -0.35315
-0.27742 -0.26701 -0.26287 0.02635 0.03248 0.04758 0.08066 0.08353
0.12382 0.19549 0.20601 0.24012 0.24788 0.24896 0.25533 0.30337
0.40113 0.53879 0.55674 0.57038 0.58298 0.60790 0.66294 0.72690
0.75009 0.78137 0.80386 0.81007 0.83948 0.87858 0.98694 1.00023
1.02334 1.09294 1.11720 1.13449 1.14841 1.16236 1.20297 1.26549
1.29241 1.32273
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99999 1.99989 1.24710 0.33368 0.25985 0.05143 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.26748 -1.31336 -1.31227 -1.31015 -0.93464 -0.38425 -0.36225 -0.35311
-0.27746 -0.26722 -0.26262 0.02633 0.03271 0.04732 0.08102 0.08315
0.12390 0.19575 0.20577 0.24005 0.24773 0.24933 0.25515 0.30337
0.40113 0.53865 0.55680 0.57019 0.58319 0.60786 0.66306 0.72710
0.74986 0.78139 0.80398 0.80981 0.83959 0.87861 0.98725 0.99989
1.02330 1.09319 1.11706 1.13462 1.14838 1.16222 1.20307 1.26738
1.29336 1.32801
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99999 1.99989 1.25513 0.34546 0.23802 0.05397 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.26750 -1.31295 -1.31223 -1.31016 -0.93536 -0.40141 -0.35413 -0.35278
-0.27806 -0.27058 -0.25939 0.02938 0.07735 0.08868 0.09743 0.09801
0.13397 0.18302 0.19318 0.20008 0.22064 0.25335 0.25666 0.27890
0.34775 0.52001 0.52355 0.55878 0.57117 0.59263 0.62667 0.73885
0.77694 0.81704 0.82436 0.85082 0.91886 0.91963 0.96816 0.97092
1.00177 1.06402 1.10176 1.10371 1.14554 1.18356 1.19461 1.25972
1.31472 1.38149
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99998 1.99400 0.08658 0.03603 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.26750 -1.31296 -1.31223 -1.31016 -0.93536 -0.40141 -0.35414 -0.35278
-0.27791 -0.27072 -0.25938 0.02937 0.07747 0.08848 0.09755 0.09805
0.13386 0.18303 0.19319 0.20004 0.22068 0.25344 0.25653 0.27896
0.34773 0.52001 0.52361 0.55874 0.57114 0.59266 0.62665 0.73888
0.77692 0.81710 0.82432 0.85078 0.91896 0.91955 0.96813 0.97089
1.00176 1.06396 1.10175 1.10366 1.14561 1.18359 1.19451 1.26002
1.31550 1.38443
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99998 1.99392 0.08438 0.03739 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.26748 -1.31336 -1.31227 -1.31015 -0.93464 -0.38425 -0.36225 -0.35312
-0.27741 -0.26722 -0.26267 0.02633 0.03271 0.04731 0.08104 0.08312
0.12391 0.19575 0.20577 0.24004 0.24771 0.24931 0.25519 0.30337
0.40113 0.53866 0.55682 0.57025 0.58318 0.60780 0.66305 0.72713
0.74987 0.78138 0.80398 0.80980 0.83958 0.87861 0.98721 0.99993
1.02327 1.09321 1.11705 1.13468 1.14841 1.16217 1.20307 1.26565
1.29473 1.32305
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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1.31388 1.37830
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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1.00166 1.06383 1.10168 1.10380 1.14562 1.18353 1.19480 1.25975
1.31522 1.37880
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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1.06879 1.07335 1.07404 1.07421 1.13754 1.22359 1.22377 1.30831
1.34128 1.34492
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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1.00174 1.06380 1.10138 1.10378 1.14552 1.18353 1.19498 1.25985
1.31506 1.38296
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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1.30267 1.34298
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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1.02363 1.09287 1.11701 1.13493 1.14820 1.16223 1.20305 1.26562
1.29362 1.35398
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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1.31495 1.37692
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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1.29262 1.32546
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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1.32297 1.32379
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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1.32097 1.33347
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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1.02352 1.09305 1.11704 1.13472 1.14831 1.16218 1.20291 1.26571
1.29277 1.32173
occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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0.75015 0.78167 0.80391 0.80990 0.83923 0.87831 0.98695 1.00021
1.02348 1.09298 1.11703 1.13475 1.14834 1.16220 1.20295 1.26550
1.29479 1.32723
occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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1.32711 1.32836
occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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0.79263 0.79306 0.81042 0.85186 0.86044 0.86099 0.93030 0.93064
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1.32311 1.33084
occupation numbers for kpt# 27
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kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
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0.75016 0.78165 0.80397 0.80989 0.83939 0.87835 0.98712 1.00003
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1.29246 1.32281
occupation numbers for kpt# 28
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2.00000 1.99999 1.99984 1.29617 0.40285 0.27339 0.06319 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.26750 -1.31315 -1.31255 -1.30964 -0.93536 -0.40064 -0.35588 -0.35177
-0.27825 -0.27075 -0.25906 0.02742 0.07685 0.08760 0.09864 0.09912
0.13513 0.18313 0.19384 0.20076 0.22191 0.25222 0.25534 0.28001
0.34627 0.51990 0.52345 0.55882 0.57123 0.59279 0.62706 0.73905
0.77703 0.81721 0.82443 0.85040 0.91899 0.91923 0.96784 0.97075
1.00175 1.06379 1.10149 1.10360 1.14577 1.18357 1.19474 1.26023
1.31420 1.38320
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99997 1.99152 0.11595 0.05127 0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.26748 -1.31341 -1.31274 -1.30963 -0.93464 -0.38356 -0.36301 -0.35270
-0.27774 -0.26715 -0.26276 0.02497 0.03224 0.04617 0.08153 0.08362
0.12574 0.19696 0.20732 0.23856 0.24740 0.24923 0.25465 0.30460
0.39970 0.53879 0.55647 0.57035 0.58302 0.60794 0.66314 0.72703
0.75004 0.78179 0.80386 0.80956 0.83928 0.87838 0.98703 1.00042
1.02364 1.09292 1.11697 1.13489 1.14824 1.16220 1.20324 1.26565
1.29269 1.33228
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99999 1.99984 1.43349 0.37128 0.24332 0.06146 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.26748 -1.31342 -1.31273 -1.30963 -0.93464 -0.38356 -0.36302 -0.35270
-0.27760 -0.26727 -0.26276 0.02498 0.03213 0.04621 0.08144 0.08378
0.12579 0.19700 0.20727 0.23843 0.24743 0.24918 0.25477 0.30464
0.39971 0.53871 0.55652 0.57040 0.58315 0.60784 0.66307 0.72675
0.75010 0.78175 0.80386 0.80969 0.83939 0.87838 0.98709 1.00036
1.02377 1.09288 1.11693 1.13475 1.14819 1.16237 1.20312 1.26545
1.29287 1.32464
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.99999 1.99984 1.44784 0.36941 0.24666 0.05959 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.26750 -1.31315 -1.31255 -1.30964 -0.93536 -0.40064 -0.35590 -0.35176
-0.27799 -0.27101 -0.25903 0.02743 0.07639 0.08799 0.09849 0.09931
0.13526 0.18304 0.19393 0.20076 0.22185 0.25180 0.25564 0.28007
0.34631 0.51989 0.52355 0.55879 0.57103 0.59302 0.62697 0.73897
0.77693 0.81702 0.82447 0.85075 0.91895 0.91942 0.96786 0.97064
1.00178 1.06373 1.10161 1.10382 1.14558 1.18351 1.19498 1.25980
1.31460 1.37970
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99997 1.99164 0.12893 0.04737 0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 3 -151.96503607001 2.948E-01 8.166E-03 3.753E+00
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.32437 Average Vxc (hartree)= -0.44018
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.03143 -1.08928 -1.08874 -1.08701 -0.94340 -0.44274 -0.40241 -0.40193
-0.28521 -0.28512 -0.27950 0.07296 0.08888 0.08918 0.13252 0.13276
0.15649 0.16436 0.17942 0.17960 0.31769 0.32023 0.32080 0.41647
0.41772 0.45412 0.45432 0.48751 0.56015 0.56144 0.56152 0.77688
0.83395 0.83420 0.87144 0.90624 0.96091 0.96104 1.00520 1.00557
1.04318 1.05113 1.05125 1.07953 1.13333 1.23554 1.23558 1.33055
1.34605 1.34969
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.72017 1.51030 1.45026 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.03140 -1.09060 -1.08874 -1.08697 -0.94249 -0.44090 -0.39977 -0.39965
-0.28597 -0.28085 -0.27247 0.04799 0.07853 0.09026 0.09274 0.10262
0.14240 0.15884 0.15914 0.16878 0.32406 0.36051 0.36155 0.41739
0.47213 0.49969 0.50737 0.54556 0.55877 0.57546 0.60471 0.72614
0.78214 0.81256 0.84608 0.84952 0.93365 0.94232 0.95848 0.98619
0.99513 1.05929 1.08503 1.11461 1.15837 1.18650 1.18854 1.25285
1.31699 1.39575
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.04124 0.00011 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.03140 -1.09060 -1.08874 -1.08698 -0.94249 -0.44089 -0.39978 -0.39964
-0.28597 -0.28098 -0.27234 0.04803 0.07858 0.09027 0.09263 0.10263
0.14241 0.15886 0.15910 0.16880 0.32408 0.36048 0.36159 0.41737
0.47213 0.49966 0.50737 0.54557 0.55867 0.57549 0.60482 0.72615
0.78217 0.81246 0.84608 0.84960 0.93366 0.94230 0.95854 0.98612
0.99515 1.05931 1.08507 1.11458 1.15831 1.18646 1.18854 1.25288
1.31700 1.37615
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.03932 0.00011 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.03143 -1.08929 -1.08873 -1.08701 -0.94340 -0.44273 -0.40242 -0.40193
-0.28537 -0.28518 -0.27930 0.07306 0.08887 0.08911 0.13248 0.13280
0.15649 0.16429 0.17942 0.17964 0.31792 0.31992 0.32090 0.41646
0.41772 0.45410 0.45431 0.48749 0.56031 0.56133 0.56152 0.77692
0.83395 0.83408 0.87151 0.90633 0.96090 0.96110 1.00509 1.00558
1.04311 1.05108 1.05134 1.07966 1.13328 1.23544 1.23556 1.33050
1.34592 1.35074
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70478 1.54070 1.43922 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.03140 -1.08937 -1.08867 -1.08828 -0.94249 -0.44098 -0.39984 -0.39951
-0.28589 -0.28088 -0.27251 0.04846 0.07858 0.09002 0.09269 0.10275
0.14231 0.15878 0.15929 0.16859 0.32283 0.36143 0.36172 0.41636
0.47307 0.49984 0.50745 0.54546 0.55877 0.57548 0.60466 0.72607
0.78208 0.81265 0.84611 0.84933 0.93386 0.94228 0.95861 0.98632
0.99507 1.05935 1.08494 1.11455 1.15858 1.18635 1.18855 1.25276
1.31706 1.37054
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.20641 0.00008 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.03136 -1.09053 -1.08870 -1.08829 -0.94180 -0.42501 -0.40425 -0.39896
-0.28566 -0.28154 -0.27632 0.03703 0.05050 0.06389 0.08935 0.09708
0.11980 0.15632 0.16054 0.19366 0.36229 0.36475 0.37926 0.44084
0.51689 0.52557 0.53821 0.55845 0.56548 0.59184 0.63555 0.72286
0.73282 0.78521 0.80218 0.80786 0.83751 0.89224 1.00176 1.00806
1.02793 1.08571 1.10969 1.14583 1.15046 1.17914 1.19843 1.26035
1.29058 1.33589
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00003 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.03136 -1.09053 -1.08870 -1.08830 -0.94180 -0.42499 -0.40430 -0.39894
-0.28568 -0.28172 -0.27612 0.03719 0.05034 0.06386 0.08945 0.09699
0.11982 0.15644 0.16042 0.19366 0.36264 0.36439 0.37929 0.44082
0.51689 0.52550 0.53824 0.55829 0.56565 0.59181 0.63565 0.72296
0.73268 0.78526 0.80220 0.80765 0.83765 0.89228 1.00198 1.00803
1.02771 1.08586 1.10959 1.14579 1.15060 1.17900 1.19848 1.26038
1.29039 1.33624
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00006 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.03140 -1.08936 -1.08867 -1.08830 -0.94249 -0.44097 -0.39984 -0.39951
-0.28601 -0.28085 -0.27242 0.04852 0.07857 0.09009 0.09255 0.10275
0.14232 0.15887 0.15922 0.16858 0.32283 0.36146 0.36171 0.41633
0.47308 0.49982 0.50740 0.54551 0.55870 0.57547 0.60475 0.72605
0.78215 0.81247 0.84612 0.84944 0.93393 0.94221 0.95867 0.98627
0.99510 1.05942 1.08500 1.11450 1.15844 1.18639 1.18852 1.25275
1.31703 1.37210
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.20597 0.00008 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.03140 -1.08936 -1.08867 -1.08829 -0.94249 -0.44097 -0.39984 -0.39951
-0.28589 -0.28097 -0.27242 0.04851 0.07862 0.09004 0.09260 0.10275
0.14230 0.15884 0.15923 0.16860 0.32284 0.36148 0.36169 0.41634
0.47307 0.49982 0.50744 0.54548 0.55868 0.57550 0.60474 0.72606
0.78214 0.81250 0.84610 0.84942 0.93388 0.94226 0.95866 0.98626
0.99511 1.05939 1.08497 1.11450 1.15850 1.18632 1.18857 1.25280
1.31714 1.38683
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.20450 0.00008 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.03136 -1.09052 -1.08871 -1.08829 -0.94180 -0.42499 -0.40430 -0.39894
-0.28564 -0.28172 -0.27617 0.03720 0.05033 0.06386 0.08943 0.09699
0.11985 0.15641 0.16042 0.19366 0.36265 0.36439 0.37929 0.44082
0.51689 0.52550 0.53825 0.55834 0.56564 0.59176 0.63564 0.72298
0.73269 0.78526 0.80221 0.80764 0.83763 0.89228 1.00195 1.00801
1.02773 1.08586 1.10958 1.14581 1.15062 1.17898 1.19847 1.26037
1.29041 1.33614
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00006 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.03136 -1.09053 -1.08870 -1.08829 -0.94180 -0.42502 -0.40425 -0.39895
-0.28575 -0.28154 -0.27623 0.03701 0.05050 0.06388 0.08937 0.09710
0.11979 0.15633 0.16054 0.19366 0.36227 0.36475 0.37926 0.44086
0.51690 0.52556 0.53820 0.55838 0.56549 0.59190 0.63556 0.72284
0.73281 0.78521 0.80216 0.80787 0.83756 0.89223 1.00182 1.00809
1.02790 1.08571 1.10968 1.14580 1.15042 1.17920 1.19843 1.26037
1.29055 1.33598
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00003 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.03140 -1.08938 -1.08867 -1.08828 -0.94249 -0.44098 -0.39984 -0.39950
-0.28601 -0.28079 -0.27248 0.04844 0.07856 0.09006 0.09267 0.10276
0.14234 0.15881 0.15928 0.16857 0.32280 0.36146 0.36168 0.41638
0.47308 0.49983 0.50741 0.54549 0.55878 0.57546 0.60467 0.72606
0.78206 0.81264 0.84614 0.84933 0.93387 0.94225 0.95863 0.98635
0.99507 1.05934 1.08496 1.11456 1.15857 1.18644 1.18848 1.25269
1.31705 1.37123
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.20975 0.00008 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.03143 -1.08928 -1.08874 -1.08701 -0.94340 -0.44274 -0.40242 -0.40193
-0.28538 -0.28511 -0.27935 0.07306 0.08883 0.08915 0.13246 0.13280
0.15648 0.16431 0.17945 0.17960 0.31790 0.32012 0.32074 0.41646
0.41772 0.45411 0.45431 0.48750 0.56030 0.56132 0.56152 0.77692
0.83392 0.83409 0.87150 0.90633 0.96092 0.96107 1.00514 1.00553
1.04310 1.05109 1.05132 1.07967 1.13331 1.23543 1.23555 1.33053
1.34567 1.34921
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70639 1.52111 1.45716 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.03140 -1.09059 -1.08874 -1.08697 -0.94249 -0.44090 -0.39978 -0.39964
-0.28601 -0.28090 -0.27239 0.04806 0.07848 0.09032 0.09261 0.10265
0.14242 0.15890 0.15909 0.16876 0.32408 0.36049 0.36158 0.41736
0.47214 0.49968 0.50736 0.54558 0.55868 0.57547 0.60480 0.72614
0.78220 0.81240 0.84608 0.84963 0.93372 0.94223 0.95852 0.98614
0.99515 1.05936 1.08509 1.11455 1.15822 1.18649 1.18856 1.25288
1.31693 1.37118
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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occupation numbers for kpt# 15
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occupation numbers for kpt# 16
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occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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1.31827 1.31986
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 27
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kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
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1.29042 1.33613
occupation numbers for kpt# 28
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kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 29
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kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
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1.29047 1.33626
occupation numbers for kpt# 30
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kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
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0.73274 0.78519 0.80212 0.80770 0.83766 0.89234 1.00189 1.00803
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1.29041 1.33550
occupation numbers for kpt# 31
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kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
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-0.28592 -0.28102 -0.27236 0.04838 0.07850 0.09017 0.09255 0.10282
0.14231 0.15886 0.15912 0.16842 0.32383 0.36058 0.36189 0.41719
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0.78218 0.81249 0.84627 0.84950 0.93378 0.94222 0.95855 0.98612
0.99508 1.05932 1.08515 1.11454 1.15836 1.18651 1.18849 1.25272
1.31707 1.37258
occupation numbers for kpt# 32
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ETOT 4 -151.93491640379 3.012E-02 2.106E-03 7.060E-01
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.30014 Average Vxc (hartree)= -0.43986
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.07465 -1.12808 -1.12800 -1.12797 -0.95329 -0.43470 -0.39344 -0.39300
-0.29364 -0.29361 -0.28782 0.07847 0.09372 0.09383 0.13874 0.13885
0.16327 0.17350 0.18682 0.18695 0.29369 0.29694 0.29699 0.38767
0.38779 0.45154 0.45158 0.48866 0.55395 0.55398 0.55448 0.77500
0.83593 0.83597 0.87088 0.89980 0.95807 0.95813 0.99796 0.99804
1.04566 1.05259 1.05260 1.07817 1.13177 1.23260 1.23263 1.32622
1.34238 1.34331
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70515 1.40976 1.40432 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.07463 -1.12915 -1.12803 -1.12793 -0.95243 -0.43372 -0.39179 -0.39046
-0.29473 -0.28910 -0.27960 0.05086 0.08260 0.09496 0.09781 0.10707
0.14913 0.16543 0.16689 0.17614 0.29899 0.33653 0.33694 0.38742
0.44633 0.49755 0.50485 0.54253 0.55452 0.57185 0.60329 0.72477
0.78118 0.81257 0.84471 0.84501 0.93105 0.93850 0.95730 0.98730
0.99066 1.05864 1.08583 1.11229 1.15580 1.18588 1.18719 1.25260
1.31388 1.38451
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15621 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.07463 -1.12915 -1.12803 -1.12793 -0.95243 -0.43372 -0.39179 -0.39046
-0.29473 -0.28914 -0.27956 0.05087 0.08261 0.09496 0.09778 0.10707
0.14913 0.16543 0.16688 0.17615 0.29899 0.33653 0.33694 0.38741
0.44633 0.49753 0.50485 0.54254 0.55448 0.57186 0.60333 0.72477
0.78119 0.81255 0.84472 0.84502 0.93105 0.93850 0.95732 0.98728
0.99067 1.05864 1.08584 1.11228 1.15579 1.18587 1.18717 1.25260
1.31387 1.36946
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15612 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.07465 -1.12808 -1.12801 -1.12797 -0.95329 -0.43469 -0.39344 -0.39300
-0.29370 -0.29364 -0.28774 0.07850 0.09369 0.09384 0.13874 0.13886
0.16327 0.17348 0.18683 0.18696 0.29370 0.29696 0.29697 0.38767
0.38778 0.45153 0.45157 0.48865 0.55390 0.55400 0.55453 0.77500
0.83592 0.83596 0.87090 0.89981 0.95808 0.95813 0.99797 0.99801
1.04564 1.05256 1.05264 1.07820 1.13175 1.23258 1.23262 1.32622
1.34235 1.34394
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70455 1.40806 1.40678 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.07463 -1.12923 -1.12795 -1.12792 -0.95243 -0.43385 -0.39152 -0.39061
-0.29470 -0.28910 -0.27963 0.05109 0.08261 0.09486 0.09777 0.10712
0.14905 0.16538 0.16693 0.17600 0.29897 0.33658 0.33698 0.38744
0.44629 0.49755 0.50488 0.54251 0.55454 0.57182 0.60324 0.72473
0.78120 0.81261 0.84474 0.84500 0.93107 0.93851 0.95733 0.98730
0.99066 1.05867 1.08583 1.11229 1.15581 1.18588 1.18714 1.25257
1.31389 1.36912
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15802 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.07460 -1.12915 -1.12906 -1.12787 -0.95175 -0.41758 -0.39733 -0.39046
-0.29435 -0.28838 -0.28351 0.04110 0.05416 0.06383 0.09331 0.10084
0.12510 0.16381 0.16852 0.20295 0.33782 0.33982 0.35165 0.41314
0.49103 0.52174 0.53566 0.55386 0.56241 0.58726 0.63587 0.72182
0.73215 0.78539 0.80241 0.80787 0.83622 0.88975 0.99891 1.01061
1.02350 1.08521 1.10990 1.14317 1.14609 1.17672 1.20007 1.26060
1.28854 1.33136
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.07460 -1.12915 -1.12907 -1.12787 -0.95175 -0.41758 -0.39734 -0.39045
-0.29437 -0.28844 -0.28343 0.04114 0.05412 0.06383 0.09333 0.10083
0.12509 0.16384 0.16850 0.20295 0.33783 0.33980 0.35165 0.41314
0.49102 0.52171 0.53567 0.55381 0.56246 0.58725 0.63590 0.72185
0.73211 0.78541 0.80240 0.80782 0.83625 0.88976 0.99895 1.01060
1.02346 1.08525 1.10989 1.14315 1.14612 1.17669 1.20009 1.26061
1.28849 1.33143
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.07463 -1.12923 -1.12795 -1.12792 -0.95243 -0.43384 -0.39152 -0.39061
-0.29475 -0.28908 -0.27960 0.05111 0.08262 0.09487 0.09774 0.10711
0.14906 0.16540 0.16691 0.17599 0.29897 0.33658 0.33699 0.38744
0.44629 0.49754 0.50486 0.54253 0.55452 0.57181 0.60327 0.72473
0.78122 0.81258 0.84473 0.84501 0.93108 0.93850 0.95735 0.98728
0.99067 1.05869 1.08585 1.11228 1.15579 1.18587 1.18715 1.25256
1.31387 1.36923
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15846 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.07463 -1.12923 -1.12795 -1.12792 -0.95243 -0.43384 -0.39152 -0.39061
-0.29470 -0.28913 -0.27960 0.05111 0.08263 0.09487 0.09774 0.10711
0.14905 0.16539 0.16692 0.17600 0.29897 0.33658 0.33698 0.38744
0.44629 0.49754 0.50488 0.54252 0.55450 0.57182 0.60327 0.72473
0.78122 0.81257 0.84474 0.84502 0.93108 0.93850 0.95735 0.98727
0.99068 1.05868 1.08584 1.11227 1.15579 1.18589 1.18713 1.25258
1.31389 1.37179
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15779 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.07460 -1.12915 -1.12907 -1.12787 -0.95175 -0.41758 -0.39734 -0.39045
-0.29435 -0.28844 -0.28345 0.04114 0.05412 0.06383 0.09333 0.10082
0.12510 0.16383 0.16850 0.20295 0.33783 0.33980 0.35165 0.41314
0.49102 0.52171 0.53567 0.55383 0.56246 0.58723 0.63590 0.72186
0.73212 0.78541 0.80240 0.80782 0.83624 0.88976 0.99894 1.01060
1.02346 1.08525 1.10988 1.14316 1.14613 1.17668 1.20008 1.26060
1.28850 1.33138
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.07460 -1.12915 -1.12906 -1.12787 -0.95175 -0.41758 -0.39733 -0.39046
-0.29439 -0.28838 -0.28347 0.04109 0.05417 0.06383 0.09332 0.10084
0.12509 0.16382 0.16852 0.20295 0.33782 0.33982 0.35165 0.41314
0.49103 0.52174 0.53565 0.55384 0.56241 0.58728 0.63588 0.72183
0.73214 0.78541 0.80239 0.80787 0.83622 0.88974 0.99891 1.01062
1.02349 1.08521 1.10991 1.14315 1.14609 1.17673 1.20007 1.26061
1.28853 1.33135
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.07463 -1.12923 -1.12795 -1.12792 -0.95243 -0.43385 -0.39151 -0.39061
-0.29475 -0.28906 -0.27962 0.05109 0.08261 0.09487 0.09777 0.10711
0.14906 0.16539 0.16692 0.17599 0.29897 0.33658 0.33698 0.38744
0.44629 0.49755 0.50486 0.54252 0.55454 0.57180 0.60325 0.72473
0.78121 0.81261 0.84473 0.84501 0.93106 0.93850 0.95734 0.98730
0.99067 1.05867 1.08584 1.11229 1.15580 1.18587 1.18716 1.25255
1.31388 1.36918
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15857 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.07465 -1.12808 -1.12800 -1.12798 -0.95329 -0.43469 -0.39344 -0.39300
-0.29370 -0.29361 -0.28776 0.07850 0.09369 0.09384 0.13873 0.13886
0.16326 0.17349 0.18683 0.18695 0.29372 0.29695 0.29697 0.38767
0.38778 0.45154 0.45157 0.48865 0.55391 0.55399 0.55453 0.77501
0.83591 0.83595 0.87090 0.89982 0.95808 0.95813 0.99796 0.99802
1.04564 1.05256 1.05264 1.07821 1.13176 1.23257 1.23262 1.32623
1.34235 1.34327
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70351 1.40903 1.40684 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.07463 -1.12915 -1.12803 -1.12793 -0.95243 -0.43372 -0.39179 -0.39046
-0.29475 -0.28911 -0.27957 0.05088 0.08260 0.09496 0.09779 0.10707
0.14914 0.16544 0.16688 0.17614 0.29899 0.33654 0.33694 0.38741
0.44633 0.49754 0.50485 0.54254 0.55450 0.57184 0.60332 0.72477
0.78120 0.81255 0.84470 0.84502 0.93105 0.93849 0.95731 0.98728
0.99067 1.05866 1.08585 1.11228 1.15577 1.18588 1.18718 1.25262
1.31386 1.36915
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15598 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.07463 -1.12915 -1.12803 -1.12793 -0.95243 -0.43372 -0.39179 -0.39046
-0.29475 -0.28910 -0.27958 0.05085 0.08261 0.09496 0.09780 0.10707
0.14913 0.16543 0.16688 0.17614 0.29899 0.33654 0.33693 0.38742
0.44633 0.49754 0.50485 0.54253 0.55452 0.57184 0.60331 0.72477
0.78118 0.81259 0.84470 0.84501 0.93103 0.93850 0.95731 0.98730
0.99066 1.05863 1.08584 1.11229 1.15582 1.18587 1.18719 1.25259
1.31387 1.36911
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.15623 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.07465 -1.12809 -1.12800 -1.12797 -0.95329 -0.43469 -0.39344 -0.39300
-0.29367 -0.29362 -0.28777 0.07847 0.09372 0.09383 0.13875 0.13885
0.16329 0.17349 0.18681 0.18695 0.29369 0.29694 0.29699 0.38767
0.38779 0.45154 0.45157 0.48865 0.55394 0.55397 0.55450 0.77500
0.83593 0.83598 0.87088 0.89981 0.95807 0.95812 0.99795 0.99804
1.04568 1.05258 1.05259 1.07818 1.13175 1.23261 1.23263 1.32622
1.34237 1.34262
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70532 1.40986 1.40456 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-2.07463 -1.12912 -1.12803 -1.12794 -0.95243 -0.43401 -0.39110 -0.39085
-0.29470 -0.28910 -0.27963 0.05127 0.08264 0.09481 0.09771 0.10717
0.14896 0.16541 0.16692 0.17579 0.29891 0.33668 0.33710 0.38734
0.44641 0.49750 0.50492 0.54252 0.55455 0.57178 0.60317 0.72469
0.78123 0.81261 0.84479 0.84499 0.93111 0.93847 0.95734 0.98723
0.99066 1.05871 1.08588 1.11227 1.15580 1.18588 1.18713 1.25254
1.31392 1.36944
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.16574 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-2.07460 -1.12907 -1.12904 -1.12797 -0.95175 -0.41776 -0.39714 -0.39050
-0.29436 -0.28835 -0.28348 0.04121 0.05427 0.06394 0.09335 0.10092
0.12483 0.16356 0.16820 0.20319 0.33785 0.33984 0.35171 0.41305
0.49115 0.52174 0.53566 0.55386 0.56244 0.58729 0.63585 0.72181
0.73211 0.78538 0.80242 0.80786 0.83629 0.88978 0.99893 1.01051
1.02347 1.08520 1.10995 1.14315 1.14606 1.17670 1.20013 1.26055
1.28848 1.33153
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.07460 -1.12908 -1.12903 -1.12797 -0.95175 -0.41776 -0.39714 -0.39050
-0.29439 -0.28839 -0.28341 0.04120 0.05429 0.06394 0.09335 0.10092
0.12482 0.16358 0.16818 0.20319 0.33784 0.33986 0.35171 0.41305
0.49115 0.52169 0.53569 0.55383 0.56243 0.58730 0.63588 0.72184
0.73211 0.78538 0.80240 0.80790 0.83627 0.88977 0.99892 1.01050
1.02347 1.08519 1.10997 1.14314 1.14610 1.17669 1.20011 1.26054
1.28849 1.33164
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.07463 -1.12912 -1.12803 -1.12794 -0.95243 -0.43401 -0.39109 -0.39085
-0.29478 -0.28906 -0.27961 0.05127 0.08266 0.09476 0.09775 0.10716
0.14896 0.16539 0.16690 0.17582 0.29892 0.33670 0.33708 0.38735
0.44641 0.49749 0.50489 0.54253 0.55457 0.57174 0.60321 0.72470
0.78124 0.81267 0.84475 0.84500 0.93106 0.93849 0.95735 0.98723
0.99066 1.05870 1.08584 1.11231 1.15583 1.18588 1.18708 1.25258
1.31388 1.36915
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.16497 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.07460 -1.12915 -1.12904 -1.12789 -0.95174 -0.41790 -0.39700 -0.39054
-0.29434 -0.28835 -0.28347 0.04133 0.05442 0.06405 0.09332 0.10094
0.12457 0.16341 0.16800 0.20335 0.33787 0.33988 0.35172 0.41305
0.49116 0.52173 0.53570 0.55386 0.56244 0.58728 0.63583 0.72180
0.73209 0.78534 0.80243 0.80793 0.83633 0.88983 0.99892 1.01043
1.02346 1.08521 1.10997 1.14316 1.14605 1.17670 1.20011 1.26054
1.28845 1.33140
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.07457 -1.12909 -1.12901 -1.12898 -0.95109 -0.40111 -0.38844 -0.38801
-0.30266 -0.30264 -0.29368 0.03614 0.06440 0.06467 0.06823 0.07965
0.07980 0.19850 0.19870 0.20719 0.35631 0.35754 0.35760 0.48742
0.48757 0.50792 0.51475 0.51481 0.58137 0.58141 0.62913 0.73326
0.76989 0.76999 0.80938 0.85832 0.87282 0.87287 0.93667 0.93681
0.97328 1.08335 1.12247 1.12251 1.18430 1.18434 1.23181 1.27735
1.31878 1.31881
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.07457 -1.12909 -1.12902 -1.12897 -0.95109 -0.40110 -0.38845 -0.38801
-0.30272 -0.30266 -0.29361 0.03614 0.06440 0.06467 0.06825 0.07965
0.07978 0.19851 0.19872 0.20717 0.35631 0.35755 0.35758 0.48741
0.48757 0.50794 0.51470 0.51481 0.58138 0.58142 0.62914 0.73329
0.76989 0.76997 0.80939 0.85832 0.87279 0.87289 0.93669 0.93677
0.97327 1.08336 1.12246 1.12254 1.18429 1.18433 1.23183 1.27731
1.31877 1.31881
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.07460 -1.12915 -1.12904 -1.12789 -0.95174 -0.41789 -0.39700 -0.39054
-0.29440 -0.28835 -0.28341 0.04134 0.05442 0.06405 0.09331 0.10094
0.12456 0.16342 0.16801 0.20335 0.33787 0.33988 0.35172 0.41305
0.49116 0.52172 0.53570 0.55381 0.56242 0.58733 0.63585 0.72183
0.73208 0.78536 0.80242 0.80793 0.83630 0.88982 0.99893 1.01043
1.02345 1.08520 1.11000 1.14315 1.14606 1.17668 1.20009 1.26053
1.28846 1.33135
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.07460 -1.12915 -1.12904 -1.12789 -0.95174 -0.41789 -0.39700 -0.39054
-0.29437 -0.28837 -0.28343 0.04134 0.05442 0.06405 0.09333 0.10094
0.12453 0.16343 0.16800 0.20335 0.33788 0.33987 0.35172 0.41304
0.49115 0.52172 0.53571 0.55383 0.56243 0.58730 0.63585 0.72183
0.73208 0.78535 0.80243 0.80793 0.83631 0.88982 0.99892 1.01043
1.02345 1.08519 1.10998 1.14316 1.14608 1.17667 1.20010 1.26053
1.28847 1.33140
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.07457 -1.12909 -1.12901 -1.12898 -0.95109 -0.40110 -0.38845 -0.38801
-0.30272 -0.30263 -0.29363 0.03615 0.06440 0.06467 0.06824 0.07965
0.07978 0.19850 0.19872 0.20718 0.35632 0.35754 0.35758 0.48741
0.48757 0.50795 0.51471 0.51481 0.58137 0.58142 0.62914 0.73329
0.76989 0.76998 0.80939 0.85833 0.87278 0.87286 0.93671 0.93678
0.97325 1.08337 1.12244 1.12253 1.18430 1.18433 1.23184 1.27732
1.31876 1.34944
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.07457 -1.12909 -1.12901 -1.12898 -0.95109 -0.40111 -0.38844 -0.38801
-0.30270 -0.30265 -0.29364 0.03613 0.06440 0.06467 0.06824 0.07965
0.07980 0.19851 0.19871 0.20718 0.35630 0.35754 0.35760 0.48742
0.48757 0.50792 0.51474 0.51480 0.58138 0.58141 0.62913 0.73327
0.76988 0.76999 0.80939 0.85831 0.87285 0.87287 0.93665 0.93678
0.97331 1.08335 1.12248 1.12250 1.18431 1.18434 1.23181 1.27734
1.31876 1.31894
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.07460 -1.12915 -1.12904 -1.12789 -0.95174 -0.41789 -0.39700 -0.39054
-0.29436 -0.28837 -0.28344 0.04133 0.05442 0.06405 0.09330 0.10094
0.12459 0.16341 0.16801 0.20335 0.33787 0.33987 0.35172 0.41305
0.49116 0.52172 0.53570 0.55382 0.56245 0.58730 0.63584 0.72181
0.73208 0.78535 0.80241 0.80793 0.83633 0.88983 0.99894 1.01044
1.02345 1.08521 1.10997 1.14315 1.14604 1.17669 1.20011 1.26054
1.28844 1.33136
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.07463 -1.12912 -1.12803 -1.12794 -0.95243 -0.43401 -0.39109 -0.39085
-0.29478 -0.28904 -0.27962 0.05127 0.08267 0.09477 0.09774 0.10715
0.14894 0.16540 0.16691 0.17582 0.29892 0.33670 0.33709 0.38734
0.44641 0.49750 0.50489 0.54253 0.55458 0.57173 0.60321 0.72469
0.78125 0.81265 0.84474 0.84501 0.93107 0.93848 0.95734 0.98723
0.99068 1.05871 1.08584 1.11230 1.15582 1.18589 1.18709 1.25259
1.31388 1.36941
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.16482 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.07460 -1.12907 -1.12904 -1.12797 -0.95175 -0.41776 -0.39714 -0.39050
-0.29441 -0.28835 -0.28344 0.04122 0.05427 0.06394 0.09334 0.10092
0.12482 0.16356 0.16820 0.20319 0.33785 0.33984 0.35171 0.41305
0.49115 0.52173 0.53567 0.55383 0.56241 0.58732 0.63587 0.72184
0.73211 0.78539 0.80241 0.80787 0.83626 0.88977 0.99891 1.01050
1.02347 1.08519 1.10997 1.14315 1.14609 1.17668 1.20011 1.26055
1.28850 1.33147
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.07460 -1.12908 -1.12903 -1.12797 -0.95175 -0.41776 -0.39714 -0.39050
-0.29436 -0.28839 -0.28344 0.04119 0.05429 0.06394 0.09334 0.10092
0.12484 0.16357 0.16818 0.20319 0.33784 0.33985 0.35171 0.41305
0.49115 0.52170 0.53568 0.55384 0.56245 0.58729 0.63586 0.72182
0.73211 0.78538 0.80240 0.80790 0.83628 0.88977 0.99893 1.01051
1.02347 1.08520 1.10996 1.14314 1.14607 1.17670 1.20012 1.26055
1.28847 1.33137
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.07463 -1.12912 -1.12803 -1.12794 -0.95243 -0.43401 -0.39110 -0.39085
-0.29471 -0.28912 -0.27961 0.05127 0.08263 0.09480 0.09771 0.10719
0.14898 0.16539 0.16691 0.17579 0.29891 0.33668 0.33710 0.38735
0.44641 0.49749 0.50491 0.54252 0.55453 0.57179 0.60319 0.72469
0.78123 0.81260 0.84480 0.84500 0.93109 0.93848 0.95735 0.98723
0.99066 1.05869 1.08588 1.11227 1.15580 1.18588 1.18713 1.25253
1.31392 1.36928
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.16576 0.00010 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 5 -151.92870443120 6.212E-03 1.216E-03 4.507E-02
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28091 Average Vxc (hartree)= -0.43955
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10817 -1.15893 -1.15890 -1.15862 -0.96219 -0.42833 -0.38642 -0.38602
-0.30118 -0.30116 -0.29526 0.08276 0.09706 0.09719 0.14299 0.14309
0.16772 0.18111 0.19218 0.19230 0.27445 0.27820 0.27828 0.36515
0.36532 0.44944 0.44947 0.48963 0.54801 0.54805 0.54991 0.77338
0.83748 0.83749 0.87056 0.89546 0.95574 0.95575 0.99270 0.99272
1.04779 1.05389 1.05395 1.07697 1.13074 1.23030 1.23034 1.32320
1.33966 1.33988
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70579 1.35262 1.34329 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10815 -1.15990 -1.15886 -1.15858 -0.96137 -0.42858 -0.38485 -0.38351
-0.30262 -0.29635 -0.28591 0.05229 0.08543 0.09803 0.10136 0.10999
0.15376 0.17007 0.17308 0.18131 0.27945 0.31744 0.31829 0.36470
0.42638 0.49576 0.50265 0.53968 0.55135 0.56858 0.60222 0.72367
0.78063 0.81289 0.84199 0.84400 0.92905 0.93575 0.95628 0.98758
0.98834 1.05828 1.08658 1.11058 1.15395 1.18379 1.18774 1.25254
1.31158 1.37100
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19560 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10815 -1.15990 -1.15886 -1.15858 -0.96137 -0.42858 -0.38485 -0.38351
-0.30262 -0.29635 -0.28591 0.05229 0.08543 0.09803 0.10135 0.10999
0.15376 0.17007 0.17308 0.18131 0.27945 0.31744 0.31829 0.36470
0.42638 0.49576 0.50265 0.53968 0.55135 0.56858 0.60222 0.72367
0.78063 0.81288 0.84199 0.84400 0.92905 0.93575 0.95628 0.98758
0.98834 1.05829 1.08658 1.11058 1.15394 1.18379 1.18774 1.25254
1.31158 1.36858
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19545 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10817 -1.15893 -1.15890 -1.15862 -0.96219 -0.42833 -0.38642 -0.38603
-0.30118 -0.30116 -0.29526 0.08277 0.09706 0.09718 0.14299 0.14309
0.16772 0.18111 0.19218 0.19230 0.27446 0.27817 0.27829 0.36515
0.36532 0.44943 0.44947 0.48962 0.54801 0.54804 0.54991 0.77338
0.83748 0.83749 0.87056 0.89546 0.95574 0.95575 0.99269 0.99273
1.04779 1.05389 1.05394 1.07698 1.13074 1.23030 1.23034 1.32320
1.33967 1.34009
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70485 1.35570 1.34153 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10815 -1.15961 -1.15888 -1.15886 -0.96137 -0.42837 -0.38536 -0.38322
-0.30261 -0.29638 -0.28586 0.05201 0.08541 0.09813 0.10142 0.10994
0.15390 0.17010 0.17309 0.18156 0.27933 0.31739 0.31821 0.36462
0.42644 0.49582 0.50263 0.53967 0.55133 0.56865 0.60230 0.72370
0.78055 0.81284 0.84196 0.84394 0.92907 0.93576 0.95629 0.98757
0.98841 1.05825 1.08653 1.11058 1.15396 1.18379 1.18776 1.25255
1.31159 1.36850
occupation numbers for kpt# 5
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kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
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-0.30221 -0.29417 -0.28968 0.04374 0.05678 0.06245 0.09571 0.10310
0.12811 0.16944 0.17473 0.21097 0.31833 0.32050 0.33017 0.39157
0.47203 0.51854 0.53340 0.55007 0.55964 0.58340 0.63636 0.72128
0.73177 0.78563 0.80274 0.80826 0.83547 0.88774 0.99678 1.01235
1.02076 1.08486 1.11019 1.14105 1.14280 1.17502 1.20151 1.26081
1.28706 1.32838
occupation numbers for kpt# 6
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kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10812 -1.15984 -1.15954 -1.15881 -0.96070 -0.41215 -0.39190 -0.38375
-0.30221 -0.29417 -0.28967 0.04375 0.05677 0.06244 0.09572 0.10309
0.12811 0.16944 0.17473 0.21097 0.31836 0.32047 0.33017 0.39157
0.47203 0.51853 0.53340 0.55007 0.55964 0.58340 0.63637 0.72128
0.73177 0.78563 0.80274 0.80824 0.83548 0.88774 0.99679 1.01235
1.02075 1.08487 1.11019 1.14105 1.14281 1.17501 1.20152 1.26082
1.28705 1.32839
occupation numbers for kpt# 7
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10815 -1.15961 -1.15888 -1.15885 -0.96137 -0.42837 -0.38537 -0.38322
-0.30262 -0.29638 -0.28586 0.05201 0.08541 0.09814 0.10141 0.10994
0.15390 0.17010 0.17309 0.18156 0.27933 0.31737 0.31822 0.36461
0.42644 0.49582 0.50263 0.53967 0.55132 0.56865 0.60230 0.72370
0.78056 0.81283 0.84197 0.84395 0.92907 0.93575 0.95629 0.98757
0.98841 1.05825 1.08654 1.11057 1.15395 1.18379 1.18776 1.25254
1.31159 1.36852
occupation numbers for kpt# 8
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10815 -1.15961 -1.15888 -1.15886 -0.96137 -0.42837 -0.38537 -0.38322
-0.30261 -0.29638 -0.28586 0.05201 0.08541 0.09814 0.10141 0.10994
0.15390 0.17010 0.17309 0.18156 0.27934 0.31739 0.31821 0.36461
0.42644 0.49582 0.50263 0.53967 0.55132 0.56865 0.60230 0.72370
0.78056 0.81283 0.84197 0.84394 0.92907 0.93575 0.95629 0.98757
0.98841 1.05825 1.08653 1.11057 1.15395 1.18379 1.18776 1.25255
1.31159 1.36882
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10812 -1.15984 -1.15954 -1.15881 -0.96070 -0.41215 -0.39190 -0.38375
-0.30221 -0.29417 -0.28967 0.04375 0.05677 0.06244 0.09572 0.10309
0.12811 0.16944 0.17473 0.21097 0.31836 0.32047 0.33017 0.39157
0.47203 0.51853 0.53340 0.55007 0.55964 0.58340 0.63637 0.72128
0.73177 0.78563 0.80274 0.80824 0.83548 0.88774 0.99679 1.01235
1.02075 1.08487 1.11019 1.14105 1.14281 1.17501 1.20152 1.26082
1.28705 1.32838
occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10812 -1.15984 -1.15954 -1.15881 -0.96070 -0.41215 -0.39190 -0.38375
-0.30221 -0.29417 -0.28968 0.04374 0.05678 0.06244 0.09571 0.10310
0.12811 0.16944 0.17473 0.21097 0.31832 0.32050 0.33017 0.39157
0.47203 0.51853 0.53340 0.55007 0.55964 0.58340 0.63636 0.72128
0.73177 0.78563 0.80274 0.80826 0.83547 0.88774 0.99678 1.01235
1.02076 1.08487 1.11019 1.14105 1.14280 1.17502 1.20151 1.26082
1.28705 1.32837
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10815 -1.15961 -1.15888 -1.15885 -0.96137 -0.42837 -0.38536 -0.38322
-0.30262 -0.29638 -0.28586 0.05201 0.08541 0.09814 0.10141 0.10994
0.15391 0.17010 0.17309 0.18156 0.27933 0.31738 0.31822 0.36462
0.42644 0.49582 0.50263 0.53967 0.55133 0.56865 0.60230 0.72370
0.78055 0.81284 0.84196 0.84395 0.92907 0.93575 0.95629 0.98757
0.98841 1.05825 1.08654 1.11058 1.15396 1.18379 1.18777 1.25254
1.31159 1.36851
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10817 -1.15893 -1.15890 -1.15862 -0.96219 -0.42833 -0.38642 -0.38603
-0.30118 -0.30116 -0.29526 0.08277 0.09706 0.09718 0.14299 0.14309
0.16772 0.18111 0.19217 0.19230 0.27446 0.27819 0.27828 0.36515
0.36532 0.44944 0.44947 0.48962 0.54801 0.54804 0.54991 0.77338
0.83747 0.83749 0.87057 0.89546 0.95574 0.95575 0.99269 0.99272
1.04779 1.05390 1.05394 1.07698 1.13074 1.23030 1.23033 1.32320
1.33968 1.33984
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10815 -1.15990 -1.15886 -1.15858 -0.96137 -0.42858 -0.38485 -0.38351
-0.30262 -0.29635 -0.28591 0.05230 0.08543 0.09803 0.10135 0.10999
0.15376 0.17008 0.17308 0.18131 0.27945 0.31743 0.31830 0.36470
0.42639 0.49576 0.50265 0.53968 0.55135 0.56858 0.60222 0.72367
0.78063 0.81288 0.84199 0.84400 0.92905 0.93574 0.95628 0.98758
0.98834 1.05829 1.08658 1.11057 1.15394 1.18379 1.18774 1.25254
1.31158 1.36854
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10815 -1.15990 -1.15886 -1.15858 -0.96137 -0.42858 -0.38485 -0.38351
-0.30262 -0.29635 -0.28591 0.05229 0.08543 0.09803 0.10136 0.10999
0.15377 0.17007 0.17308 0.18131 0.27945 0.31743 0.31830 0.36471
0.42639 0.49576 0.50265 0.53968 0.55135 0.56858 0.60222 0.72367
0.78062 0.81289 0.84199 0.84401 0.92905 0.93575 0.95628 0.98758
0.98834 1.05828 1.08658 1.11058 1.15395 1.18379 1.18774 1.25253
1.31158 1.36854
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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-0.30118 -0.30116 -0.29526 0.08276 0.09706 0.09719 0.14299 0.14310
0.16772 0.18111 0.19218 0.19230 0.27443 0.27820 0.27829 0.36515
0.36532 0.44944 0.44947 0.48963 0.54801 0.54805 0.54990 0.77338
0.83748 0.83749 0.87056 0.89546 0.95574 0.95575 0.99270 0.99272
1.04779 1.05389 1.05394 1.07697 1.13074 1.23030 1.23034 1.32319
1.33967 1.33982
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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-0.30261 -0.29638 -0.28587 0.05193 0.08540 0.09817 0.10141 0.10993
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0.42629 0.49584 0.50263 0.53967 0.55132 0.56865 0.60230 0.72370
0.78054 0.81282 0.84199 0.84394 0.92907 0.93576 0.95629 0.98757
0.98842 1.05825 1.08653 1.11057 1.15392 1.18379 1.18777 1.25254
1.31159 1.36854
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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-0.30220 -0.29418 -0.28968 0.04374 0.05675 0.06237 0.09574 0.10310
0.12819 0.16946 0.17475 0.21095 0.31842 0.32055 0.33001 0.39169
0.47190 0.51853 0.53340 0.55007 0.55964 0.58340 0.63636 0.72127
0.73177 0.78564 0.80274 0.80823 0.83548 0.88775 0.99680 1.01235
1.02077 1.08487 1.11018 1.14106 1.14280 1.17501 1.20152 1.26081
1.28703 1.32838
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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-0.30220 -0.29419 -0.28968 0.04373 0.05675 0.06237 0.09574 0.10311
0.12818 0.16946 0.17475 0.21095 0.31841 0.32056 0.33001 0.39169
0.47190 0.51853 0.53341 0.55007 0.55964 0.58340 0.63637 0.72128
0.73177 0.78564 0.80274 0.80824 0.83547 0.88775 0.99679 1.01235
1.02077 1.08486 1.11019 1.14106 1.14281 1.17501 1.20151 1.26081
1.28704 1.32837
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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-0.30261 -0.29638 -0.28587 0.05193 0.08541 0.09816 0.10142 0.10993
0.15392 0.17010 0.17308 0.18159 0.27949 0.31731 0.31813 0.36476
0.42629 0.49584 0.50262 0.53967 0.55133 0.56865 0.60230 0.72370
0.78054 0.81283 0.84198 0.84393 0.92905 0.93577 0.95629 0.98757
0.98842 1.05825 1.08653 1.11058 1.15393 1.18380 1.18776 1.25255
1.31158 1.36851
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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-0.30219 -0.29423 -0.28971 0.04357 0.05660 0.06225 0.09573 0.10300
0.12857 0.16977 0.17513 0.21066 0.31828 0.32040 0.33014 0.39164
0.47190 0.51853 0.53338 0.55007 0.55965 0.58335 0.63639 0.72128
0.73182 0.78570 0.80275 0.80822 0.83543 0.88767 0.99680 1.01242
1.02075 1.08489 1.11015 1.14107 1.14282 1.17502 1.20148 1.26088
1.28704 1.32839
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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0.08145 0.20603 0.20621 0.21518 0.33524 0.33661 0.33668 0.46946
0.46962 0.50489 0.51074 0.51080 0.57693 0.57697 0.62899 0.73409
0.77032 0.77038 0.81043 0.85692 0.87090 0.87094 0.93628 0.93631
0.97631 1.08131 1.12223 1.12226 1.18403 1.18403 1.22842 1.27636
1.31954 1.31961
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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-0.30973 -0.30971 -0.30009 0.04021 0.06277 0.06300 0.07039 0.08136
0.08145 0.20603 0.20621 0.21518 0.33525 0.33658 0.33670 0.46945
0.46962 0.50490 0.51074 0.51079 0.57693 0.57697 0.62900 0.73409
0.77032 0.77038 0.81043 0.85692 0.87090 0.87092 0.93627 0.93631
0.97631 1.08132 1.12223 1.12226 1.18403 1.18403 1.22843 1.27635
1.31953 1.31960
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10812 -1.15982 -1.15954 -1.15883 -0.96070 -0.41192 -0.39216 -0.38365
-0.30220 -0.29423 -0.28971 0.04357 0.05660 0.06225 0.09573 0.10300
0.12857 0.16977 0.17513 0.21066 0.31828 0.32041 0.33014 0.39163
0.47190 0.51853 0.53338 0.55007 0.55964 0.58335 0.63639 0.72128
0.73182 0.78570 0.80275 0.80822 0.83542 0.88767 0.99680 1.01242
1.02075 1.08489 1.11015 1.14107 1.14282 1.17502 1.20148 1.26087
1.28704 1.32838
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10812 -1.15982 -1.15954 -1.15883 -0.96070 -0.41192 -0.39216 -0.38365
-0.30219 -0.29423 -0.28971 0.04357 0.05660 0.06225 0.09573 0.10300
0.12857 0.16977 0.17513 0.21066 0.31827 0.32042 0.33014 0.39163
0.47190 0.51853 0.53338 0.55007 0.55964 0.58335 0.63639 0.72128
0.73182 0.78570 0.80275 0.80822 0.83542 0.88767 0.99679 1.01242
1.02075 1.08488 1.11015 1.14107 1.14282 1.17502 1.20148 1.26087
1.28705 1.32838
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10810 -1.15979 -1.15977 -1.15949 -0.96006 -0.39535 -0.38183 -0.38144
-0.30973 -0.30971 -0.30010 0.04021 0.06277 0.06300 0.07039 0.08136
0.08145 0.20603 0.20621 0.21518 0.33525 0.33659 0.33669 0.46945
0.46962 0.50490 0.51074 0.51079 0.57693 0.57697 0.62900 0.73409
0.77032 0.77038 0.81043 0.85692 0.87090 0.87092 0.93627 0.93632
0.97631 1.08132 1.12223 1.12225 1.18403 1.18403 1.22843 1.27635
1.31955 1.33807
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10810 -1.15980 -1.15976 -1.15949 -0.96006 -0.39535 -0.38183 -0.38144
-0.30974 -0.30971 -0.30010 0.04020 0.06276 0.06300 0.07039 0.08136
0.08145 0.20603 0.20621 0.21517 0.33522 0.33661 0.33669 0.46946
0.46962 0.50489 0.51074 0.51080 0.57693 0.57697 0.62899 0.73408
0.77032 0.77038 0.81043 0.85691 0.87090 0.87094 0.93628 0.93631
0.97632 1.08131 1.12223 1.12226 1.18403 1.18403 1.22842 1.27636
1.31954 1.31962
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10812 -1.15982 -1.15954 -1.15883 -0.96070 -0.41192 -0.39216 -0.38365
-0.30220 -0.29423 -0.28971 0.04357 0.05660 0.06225 0.09573 0.10301
0.12858 0.16977 0.17513 0.21066 0.31827 0.32042 0.33014 0.39164
0.47190 0.51853 0.53338 0.55007 0.55965 0.58335 0.63639 0.72127
0.73182 0.78570 0.80275 0.80822 0.83543 0.88767 0.99680 1.01242
1.02075 1.08489 1.11015 1.14107 1.14281 1.17502 1.20148 1.26088
1.28704 1.32837
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10815 -1.15989 -1.15888 -1.15858 -0.96137 -0.42835 -0.38541 -0.38319
-0.30261 -0.29638 -0.28587 0.05193 0.08541 0.09816 0.10142 0.10993
0.15392 0.17010 0.17308 0.18159 0.27949 0.31731 0.31813 0.36476
0.42629 0.49584 0.50262 0.53967 0.55133 0.56865 0.60230 0.72370
0.78054 0.81283 0.84198 0.84393 0.92906 0.93577 0.95629 0.98758
0.98842 1.05825 1.08653 1.11058 1.15393 1.18380 1.18776 1.25255
1.31158 1.36853
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19053 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10812 -1.15984 -1.15982 -1.15853 -0.96070 -0.41213 -0.39192 -0.38374
-0.30220 -0.29418 -0.28968 0.04374 0.05675 0.06237 0.09574 0.10310
0.12818 0.16946 0.17475 0.21095 0.31842 0.32055 0.33001 0.39169
0.47190 0.51853 0.53340 0.55007 0.55964 0.58340 0.63637 0.72128
0.73177 0.78564 0.80274 0.80823 0.83548 0.88775 0.99679 1.01235
1.02077 1.08487 1.11019 1.14106 1.14281 1.17501 1.20152 1.26081
1.28703 1.32837
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10812 -1.15985 -1.15981 -1.15853 -0.96070 -0.41213 -0.39192 -0.38374
-0.30220 -0.29419 -0.28968 0.04373 0.05675 0.06237 0.09574 0.10311
0.12819 0.16946 0.17475 0.21095 0.31841 0.32056 0.33001 0.39170
0.47190 0.51853 0.53340 0.55007 0.55964 0.58340 0.63636 0.72127
0.73177 0.78564 0.80274 0.80824 0.83548 0.88775 0.99680 1.01235
1.02077 1.08487 1.11019 1.14106 1.14280 1.17501 1.20152 1.26081
1.28703 1.32836
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00007 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10815 -1.15989 -1.15888 -1.15858 -0.96137 -0.42835 -0.38541 -0.38319
-0.30261 -0.29638 -0.28587 0.05193 0.08540 0.09817 0.10141 0.10993
0.15393 0.17010 0.17308 0.18159 0.27949 0.31728 0.31816 0.36476
0.42629 0.49584 0.50263 0.53967 0.55132 0.56865 0.60230 0.72370
0.78054 0.81282 0.84199 0.84394 0.92906 0.93576 0.95629 0.98757
0.98842 1.05825 1.08653 1.11058 1.15393 1.18379 1.18777 1.25254
1.31159 1.36852
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19103 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 6 -151.92845729109 2.471E-04 4.115E-04 5.531E-03
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28337 Average Vxc (hartree)= -0.43949
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10413 -1.15492 -1.15486 -1.15485 -0.96414 -0.42864 -0.38693 -0.38622
-0.30293 -0.30291 -0.29702 0.08273 0.09707 0.09732 0.14293 0.14308
0.16768 0.18067 0.19190 0.19215 0.27691 0.28062 0.28066 0.36796
0.36810 0.44863 0.44863 0.48909 0.54707 0.54714 0.54898 0.77410
0.83715 0.83716 0.87067 0.89618 0.95496 0.95499 0.99341 0.99346
1.04733 1.05341 1.05349 1.07694 1.13046 1.23029 1.23035 1.32380
1.33965 1.33972
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70631 1.35750 1.35307 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10411 -1.15586 -1.15488 -1.15480 -0.96332 -0.42858 -0.38622 -0.38327
-0.30440 -0.29816 -0.28747 0.05211 0.08551 0.09836 0.10150 0.10996
0.15393 0.17001 0.17275 0.18156 0.28198 0.31960 0.32037 0.36759
0.42875 0.49494 0.50168 0.53868 0.55037 0.56759 0.60151 0.72312
0.78068 0.81272 0.84258 0.84371 0.92926 0.93630 0.95576 0.98806
0.98817 1.05806 1.08598 1.11065 1.15440 1.18363 1.18757 1.25230
1.31128 1.36838
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18747 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10411 -1.15586 -1.15488 -1.15480 -0.96332 -0.42858 -0.38622 -0.38327
-0.30440 -0.29816 -0.28747 0.05211 0.08551 0.09836 0.10150 0.10996
0.15394 0.17001 0.17275 0.18156 0.28198 0.31960 0.32037 0.36759
0.42875 0.49494 0.50168 0.53868 0.55037 0.56759 0.60152 0.72312
0.78068 0.81272 0.84258 0.84371 0.92926 0.93630 0.95576 0.98806
0.98817 1.05806 1.08598 1.11065 1.15440 1.18363 1.18757 1.25230
1.31128 1.36818
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18746 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10413 -1.15492 -1.15487 -1.15484 -0.96414 -0.42864 -0.38693 -0.38622
-0.30293 -0.30291 -0.29702 0.08273 0.09707 0.09732 0.14293 0.14308
0.16768 0.18067 0.19190 0.19215 0.27691 0.28062 0.28066 0.36796
0.36810 0.44863 0.44863 0.48909 0.54707 0.54714 0.54898 0.77410
0.83715 0.83715 0.87067 0.89618 0.95496 0.95499 0.99341 0.99346
1.04733 1.05341 1.05349 1.07694 1.13045 1.23029 1.23035 1.32380
1.33965 1.33975
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70623 1.35740 1.35329 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10411 -1.15592 -1.15482 -1.15480 -0.96332 -0.42900 -0.38523 -0.38382
-0.30440 -0.29808 -0.28757 0.05276 0.08556 0.09811 0.10138 0.11008
0.15365 0.16992 0.17279 0.18106 0.28192 0.31983 0.32062 0.36751
0.42888 0.49485 0.50173 0.53869 0.55042 0.56746 0.60135 0.72304
0.78080 0.81282 0.84257 0.84383 0.92927 0.93628 0.95578 0.98805
0.98808 1.05814 1.08605 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19507 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10408 -1.15585 -1.15579 -1.15475 -0.96266 -0.41236 -0.39261 -0.38398
-0.30399 -0.29582 -0.29135 0.04386 0.05677 0.06298 0.09588 0.10321
0.12861 0.16940 0.17468 0.21021 0.32074 0.32287 0.33265 0.39437
0.47415 0.51755 0.53237 0.54904 0.55856 0.58217 0.63565 0.72103
0.73119 0.78596 0.80273 0.80823 0.83535 0.88797 0.99704 1.01244
1.02115 1.08451 1.10990 1.14063 1.14303 1.17538 1.20157 1.26066
1.28685 1.32840
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10408 -1.15585 -1.15579 -1.15475 -0.96266 -0.41236 -0.39261 -0.38398
-0.30399 -0.29582 -0.29135 0.04387 0.05677 0.06298 0.09589 0.10320
0.12861 0.16941 0.17467 0.21021 0.32074 0.32287 0.33265 0.39437
0.47415 0.51755 0.53237 0.54904 0.55856 0.58217 0.63565 0.72103
0.73119 0.78597 0.80273 0.80822 0.83535 0.88797 0.99704 1.01244
1.02115 1.08451 1.10989 1.14063 1.14303 1.17538 1.20157 1.26066
1.28685 1.32840
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10411 -1.15592 -1.15482 -1.15480 -0.96332 -0.42900 -0.38523 -0.38382
-0.30440 -0.29808 -0.28757 0.05276 0.08556 0.09811 0.10138 0.11008
0.15365 0.16992 0.17279 0.18106 0.28192 0.31983 0.32062 0.36751
0.42888 0.49485 0.50173 0.53869 0.55042 0.56746 0.60135 0.72304
0.78080 0.81282 0.84257 0.84383 0.92926 0.93628 0.95578 0.98805
0.98808 1.05814 1.08605 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19507 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10411 -1.15592 -1.15482 -1.15480 -0.96332 -0.42900 -0.38523 -0.38382
-0.30440 -0.29808 -0.28757 0.05276 0.08556 0.09811 0.10138 0.11008
0.15365 0.16992 0.17279 0.18106 0.28192 0.31983 0.32062 0.36751
0.42888 0.49485 0.50173 0.53869 0.55042 0.56746 0.60135 0.72304
0.78080 0.81282 0.84257 0.84383 0.92927 0.93628 0.95578 0.98805
0.98808 1.05814 1.08605 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36826
occupation numbers for kpt# 9
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
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occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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1.02115 1.08451 1.10990 1.14063 1.14303 1.17538 1.20157 1.26066
1.28685 1.32840
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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0.78080 0.81282 0.84257 0.84383 0.92926 0.93628 0.95578 0.98805
0.98808 1.05814 1.08605 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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1.33964 1.33970
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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1.31128 1.36817
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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0.98817 1.05806 1.08598 1.11065 1.15440 1.18363 1.18757 1.25230
1.31128 1.36817
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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1.04733 1.05341 1.05349 1.07694 1.13046 1.23029 1.23035 1.32380
1.33964 1.33970
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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0.98809 1.05814 1.08604 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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1.02115 1.08452 1.10989 1.14063 1.14303 1.17538 1.20156 1.26067
1.28686 1.32840
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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0.73120 0.78597 0.80273 0.80822 0.83534 0.88796 0.99704 1.01245
1.02115 1.08452 1.10989 1.14063 1.14303 1.17538 1.20156 1.26067
1.28686 1.32841
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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0.98809 1.05814 1.08604 1.11065 1.15443 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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1.02115 1.08449 1.10997 1.14063 1.14299 1.17537 1.20161 1.26056
1.28683 1.32841
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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0.97642 1.08134 1.12198 1.12204 1.18373 1.18373 1.22853 1.27560
1.31928 1.31937
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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1.02114 1.08449 1.10998 1.14063 1.14299 1.17537 1.20161 1.26056
1.28683 1.32841
occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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1.28683 1.32841
occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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1.31934 1.31979
occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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0.97642 1.08134 1.12198 1.12204 1.18373 1.18373 1.22853 1.27560
1.31928 1.31937
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10408 -1.15585 -1.15577 -1.15477 -0.96266 -0.41273 -0.39216 -0.38418
-0.30398 -0.29574 -0.29130 0.04418 0.05711 0.06330 0.09586 0.10333
0.12785 0.16885 0.17401 0.21073 0.32082 0.32296 0.33274 0.39423
0.47437 0.51755 0.53242 0.54903 0.55856 0.58223 0.63559 0.72103
0.73111 0.78586 0.80273 0.80831 0.83545 0.88809 0.99704 1.01228
1.02115 1.08449 1.10998 1.14063 1.14299 1.17537 1.20161 1.26056
1.28683 1.32841
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10411 -1.15584 -1.15488 -1.15482 -0.96332 -0.42897 -0.38530 -0.38378
-0.30440 -0.29809 -0.28756 0.05272 0.08556 0.09812 0.10139 0.11007
0.15367 0.16992 0.17280 0.18110 0.28188 0.31983 0.32062 0.36748
0.42891 0.49486 0.50172 0.53869 0.55042 0.56747 0.60137 0.72304
0.78079 0.81282 0.84257 0.84382 0.92927 0.93628 0.95578 0.98806
0.98809 1.05814 1.08604 1.11065 1.15443 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19963 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10408 -1.15580 -1.15577 -1.15483 -0.96266 -0.41233 -0.39264 -0.38397
-0.30399 -0.29583 -0.29135 0.04384 0.05675 0.06297 0.09588 0.10319
0.12866 0.16945 0.17473 0.21016 0.32071 0.32284 0.33269 0.39434
0.47417 0.51755 0.53237 0.54904 0.55856 0.58216 0.63565 0.72104
0.73120 0.78597 0.80273 0.80822 0.83534 0.88796 0.99704 1.01245
1.02115 1.08452 1.10989 1.14063 1.14303 1.17538 1.20156 1.26067
1.28686 1.32841
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10408 -1.15580 -1.15577 -1.15483 -0.96266 -0.41233 -0.39264 -0.38397
-0.30399 -0.29583 -0.29135 0.04384 0.05675 0.06297 0.09588 0.10319
0.12866 0.16945 0.17473 0.21016 0.32071 0.32284 0.33269 0.39434
0.47417 0.51755 0.53237 0.54904 0.55856 0.58216 0.63565 0.72103
0.73120 0.78597 0.80273 0.80822 0.83534 0.88796 0.99704 1.01245
1.02115 1.08452 1.10989 1.14063 1.14303 1.17538 1.20156 1.26067
1.28686 1.32840
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10411 -1.15584 -1.15488 -1.15482 -0.96332 -0.42897 -0.38530 -0.38378
-0.30440 -0.29809 -0.28756 0.05272 0.08556 0.09813 0.10139 0.11007
0.15367 0.16992 0.17280 0.18110 0.28188 0.31983 0.32062 0.36748
0.42891 0.49486 0.50172 0.53869 0.55042 0.56747 0.60136 0.72304
0.78079 0.81281 0.84257 0.84382 0.92927 0.93628 0.95578 0.98806
0.98809 1.05814 1.08604 1.11065 1.15442 1.18364 1.18750 1.25227
1.31129 1.36823
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19966 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 7 -151.92841949592 3.780E-05 2.807E-05 1.077E-03
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28445 Average Vxc (hartree)= -0.43946
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10249 -1.15335 -1.15332 -1.15330 -0.96460 -0.42855 -0.38661 -0.38633
-0.30333 -0.30332 -0.29742 0.08289 0.09739 0.09748 0.14312 0.14318
0.16791 0.18070 0.19213 0.19222 0.27797 0.28168 0.28170 0.36921
0.36929 0.44840 0.44841 0.48897 0.54690 0.54692 0.54878 0.77444
0.83716 0.83717 0.87078 0.89646 0.95476 0.95477 0.99372 0.99374
1.04724 1.05334 1.05337 1.07697 1.13035 1.23035 1.23037 1.32403
1.33969 1.33971
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70670 1.35990 1.35668 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10247 -1.15430 -1.15330 -1.15327 -0.96377 -0.42890 -0.38524 -0.38365
-0.30482 -0.29849 -0.28791 0.05309 0.08578 0.09838 0.10157 0.11024
0.15384 0.17010 0.17282 0.18126 0.28298 0.32089 0.32165 0.36872
0.43003 0.49465 0.50149 0.53844 0.55021 0.56724 0.60120 0.72294
0.78090 0.81285 0.84284 0.84383 0.92940 0.93649 0.95565 0.98801
0.98828 1.05813 1.08591 1.11071 1.15461 1.18361 1.18745 1.25222
1.31123 1.36815
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19648 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10247 -1.15430 -1.15330 -1.15327 -0.96377 -0.42890 -0.38524 -0.38365
-0.30482 -0.29849 -0.28791 0.05309 0.08578 0.09838 0.10157 0.11024
0.15384 0.17010 0.17282 0.18126 0.28298 0.32089 0.32165 0.36872
0.43003 0.49465 0.50149 0.53844 0.55021 0.56724 0.60120 0.72294
0.78090 0.81285 0.84284 0.84383 0.92940 0.93649 0.95565 0.98801
0.98828 1.05813 1.08591 1.11071 1.15461 1.18361 1.18745 1.25222
1.31123 1.36813
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19648 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10249 -1.15335 -1.15332 -1.15330 -0.96460 -0.42855 -0.38661 -0.38633
-0.30333 -0.30332 -0.29742 0.08290 0.09739 0.09748 0.14312 0.14318
0.16791 0.18070 0.19213 0.19222 0.27797 0.28168 0.28170 0.36921
0.36929 0.44840 0.44841 0.48897 0.54690 0.54692 0.54878 0.77444
0.83716 0.83717 0.87078 0.89646 0.95476 0.95477 0.99372 0.99374
1.04724 1.05334 1.05337 1.07697 1.13035 1.23035 1.23037 1.32403
1.33969 1.33972
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70670 1.35992 1.35666 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10247 -1.15435 -1.15327 -1.15325 -0.96377 -0.42874 -0.38561 -0.38344
-0.30482 -0.29851 -0.28788 0.05284 0.08576 0.09847 0.10161 0.11020
0.15395 0.17012 0.17282 0.18145 0.28304 0.32078 0.32154 0.36879
0.42994 0.49468 0.50147 0.53844 0.55020 0.56729 0.60126 0.72297
0.78085 0.81281 0.84285 0.84379 0.92939 0.93650 0.95564 0.98805
0.98827 1.05810 1.08588 1.11071 1.15460 1.18360 1.18748 1.25223
1.31122 1.36811
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18861 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10244 -1.15428 -1.15423 -1.15322 -0.96311 -0.41245 -0.39236 -0.38397
-0.30441 -0.29612 -0.29168 0.04431 0.05713 0.06365 0.09609 0.10345
0.12855 0.16923 0.17441 0.21046 0.32185 0.32398 0.33383 0.39548
0.47536 0.51733 0.53218 0.54880 0.55832 0.58192 0.63548 0.72099
0.73104 0.78604 0.80277 0.80826 0.83542 0.88826 0.99716 1.01237
1.02133 1.08442 1.10986 1.14051 1.14314 1.17550 1.20162 1.26057
1.28681 1.32848
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10244 -1.15428 -1.15423 -1.15322 -0.96311 -0.41245 -0.39236 -0.38397
-0.30441 -0.29612 -0.29168 0.04431 0.05713 0.06365 0.09609 0.10345
0.12855 0.16923 0.17441 0.21046 0.32185 0.32398 0.33383 0.39548
0.47536 0.51733 0.53218 0.54880 0.55832 0.58192 0.63548 0.72099
0.73104 0.78604 0.80277 0.80826 0.83542 0.88826 0.99716 1.01237
1.02132 1.08442 1.10986 1.14051 1.14314 1.17550 1.20162 1.26057
1.28681 1.32848
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10247 -1.15435 -1.15327 -1.15325 -0.96377 -0.42874 -0.38561 -0.38344
-0.30482 -0.29851 -0.28788 0.05284 0.08576 0.09847 0.10161 0.11020
0.15395 0.17012 0.17282 0.18145 0.28304 0.32078 0.32154 0.36879
0.42994 0.49468 0.50147 0.53844 0.55020 0.56729 0.60126 0.72297
0.78085 0.81281 0.84285 0.84379 0.92939 0.93650 0.95565 0.98805
0.98828 1.05810 1.08588 1.11071 1.15460 1.18360 1.18748 1.25223
1.31122 1.36811
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18862 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10247 -1.15435 -1.15327 -1.15325 -0.96377 -0.42874 -0.38561 -0.38344
-0.30482 -0.29851 -0.28788 0.05284 0.08576 0.09847 0.10161 0.11020
0.15395 0.17012 0.17282 0.18145 0.28304 0.32078 0.32154 0.36879
0.42994 0.49468 0.50147 0.53844 0.55020 0.56729 0.60126 0.72297
0.78085 0.81281 0.84285 0.84379 0.92939 0.93650 0.95565 0.98805
0.98828 1.05810 1.08588 1.11071 1.15460 1.18360 1.18748 1.25223
1.31122 1.36812
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18861 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10244 -1.15428 -1.15423 -1.15322 -0.96311 -0.41245 -0.39236 -0.38397
-0.30441 -0.29612 -0.29168 0.04431 0.05713 0.06365 0.09609 0.10345
0.12855 0.16923 0.17441 0.21046 0.32185 0.32398 0.33383 0.39548
0.47536 0.51733 0.53218 0.54880 0.55832 0.58192 0.63548 0.72099
0.73104 0.78604 0.80277 0.80826 0.83542 0.88826 0.99716 1.01237
1.02132 1.08442 1.10986 1.14051 1.14314 1.17550 1.20162 1.26057
1.28681 1.32848
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10244 -1.15428 -1.15423 -1.15322 -0.96311 -0.41245 -0.39236 -0.38397
-0.30441 -0.29612 -0.29168 0.04431 0.05713 0.06365 0.09609 0.10345
0.12855 0.16923 0.17441 0.21046 0.32185 0.32398 0.33383 0.39548
0.47536 0.51733 0.53218 0.54880 0.55832 0.58192 0.63548 0.72099
0.73104 0.78604 0.80277 0.80826 0.83542 0.88826 0.99716 1.01237
1.02133 1.08442 1.10986 1.14051 1.14314 1.17550 1.20162 1.26057
1.28681 1.32848
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10247 -1.15435 -1.15327 -1.15325 -0.96377 -0.42874 -0.38561 -0.38344
-0.30482 -0.29851 -0.28788 0.05284 0.08576 0.09847 0.10161 0.11020
0.15395 0.17012 0.17282 0.18145 0.28304 0.32078 0.32154 0.36879
0.42994 0.49468 0.50147 0.53844 0.55020 0.56729 0.60126 0.72297
0.78085 0.81281 0.84285 0.84379 0.92939 0.93650 0.95564 0.98806
0.98828 1.05810 1.08588 1.11071 1.15460 1.18360 1.18748 1.25223
1.31122 1.36811
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18861 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10249 -1.15335 -1.15332 -1.15330 -0.96460 -0.42855 -0.38661 -0.38633
-0.30333 -0.30332 -0.29742 0.08290 0.09739 0.09748 0.14312 0.14318
0.16791 0.18070 0.19213 0.19222 0.27797 0.28168 0.28170 0.36921
0.36929 0.44840 0.44841 0.48897 0.54690 0.54692 0.54878 0.77444
0.83716 0.83717 0.87078 0.89646 0.95476 0.95477 0.99372 0.99374
1.04724 1.05334 1.05337 1.07697 1.13035 1.23035 1.23037 1.32403
1.33968 1.33971
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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occupation numbers for kpt# 14
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occupation numbers for kpt# 15
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occupation numbers for kpt# 16
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occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 18
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occupation numbers for kpt# 19
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occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 23
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occupation numbers for kpt# 24
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occupation numbers for kpt# 25
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occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 27
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occupation numbers for kpt# 28
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occupation numbers for kpt# 29
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kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 30
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kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 31
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0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10247 -1.15432 -1.15330 -1.15325 -0.96377 -0.42874 -0.38561 -0.38344
-0.30482 -0.29851 -0.28788 0.05285 0.08576 0.09847 0.10161 0.11020
0.15395 0.17012 0.17282 0.18145 0.28303 0.32079 0.32155 0.36877
0.42996 0.49468 0.50147 0.53844 0.55019 0.56729 0.60126 0.72297
0.78085 0.81281 0.84284 0.84379 0.92939 0.93650 0.95564 0.98805
0.98827 1.05810 1.08588 1.11071 1.15460 1.18360 1.18748 1.25223
1.31122 1.36811
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19070 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 8 -151.92841096932 8.527E-06 2.407E-06 1.822E-04
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28501 Average Vxc (hartree)= -0.43945
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10167 -1.15255 -1.15254 -1.15253 -0.96489 -0.42846 -0.38640 -0.38635
-0.30359 -0.30359 -0.29768 0.08302 0.09759 0.09761 0.14324 0.14325
0.16807 0.18075 0.19229 0.19231 0.27854 0.28224 0.28225 0.36988
0.36990 0.44826 0.44827 0.48891 0.54677 0.54677 0.54865 0.77464
0.83718 0.83718 0.87084 0.89660 0.95463 0.95464 0.99388 0.99388
1.04720 1.05330 1.05330 1.07698 1.13028 1.23037 1.23038 1.32414
1.33970 1.33971
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70691 1.36021 1.35957 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10165 -1.15355 -1.15249 -1.15249 -0.96407 -0.42872 -0.38545 -0.38338
-0.30510 -0.29876 -0.28811 0.05315 0.08591 0.09861 0.10173 0.11033
0.15405 0.17024 0.17287 0.18152 0.28360 0.32137 0.32212 0.36941
0.43056 0.49454 0.50133 0.53828 0.55007 0.56713 0.60114 0.72290
0.78093 0.81284 0.84299 0.84380 0.92946 0.93660 0.95556 0.98801
0.98838 1.05810 1.08581 1.11074 1.15470 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18999 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10165 -1.15355 -1.15249 -1.15249 -0.96407 -0.42872 -0.38545 -0.38338
-0.30510 -0.29876 -0.28811 0.05315 0.08591 0.09861 0.10173 0.11033
0.15405 0.17024 0.17287 0.18152 0.28360 0.32137 0.32212 0.36941
0.43056 0.49454 0.50133 0.53828 0.55007 0.56713 0.60114 0.72290
0.78093 0.81284 0.84299 0.84380 0.92946 0.93660 0.95556 0.98801
0.98838 1.05810 1.08581 1.11074 1.15470 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18998 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10167 -1.15255 -1.15254 -1.15253 -0.96489 -0.42846 -0.38640 -0.38635
-0.30359 -0.30359 -0.29768 0.08302 0.09759 0.09761 0.14324 0.14325
0.16807 0.18075 0.19229 0.19231 0.27854 0.28224 0.28225 0.36988
0.36990 0.44826 0.44827 0.48891 0.54677 0.54677 0.54865 0.77464
0.83718 0.83718 0.87084 0.89660 0.95463 0.95464 0.99388 0.99388
1.04719 1.05330 1.05330 1.07698 1.13028 1.23037 1.23038 1.32415
1.33970 1.33971
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70689 1.36023 1.35958 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10165 -1.15354 -1.15250 -1.15249 -0.96407 -0.42875 -0.38538 -0.38342
-0.30510 -0.29876 -0.28812 0.05320 0.08592 0.09860 0.10172 0.11033
0.15403 0.17023 0.17288 0.18148 0.28359 0.32139 0.32214 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92947 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19153 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39237 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06392 0.09624 0.10356
0.12885 0.16938 0.17456 0.21043 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80280 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28678 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39237 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06392 0.09624 0.10356
0.12885 0.16938 0.17456 0.21043 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53204 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80280 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28678 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10165 -1.15354 -1.15250 -1.15249 -0.96407 -0.42875 -0.38538 -0.38342
-0.30510 -0.29876 -0.28812 0.05320 0.08592 0.09860 0.10172 0.11033
0.15403 0.17023 0.17288 0.18148 0.28359 0.32139 0.32214 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92947 0.93660 0.95557 0.98800
0.98838 1.05811 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19153 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10165 -1.15354 -1.15250 -1.15249 -0.96407 -0.42875 -0.38538 -0.38342
-0.30510 -0.29876 -0.28812 0.05320 0.08592 0.09860 0.10172 0.11034
0.15403 0.17023 0.17288 0.18148 0.28359 0.32139 0.32214 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92947 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19153 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39237 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06392 0.09624 0.10356
0.12885 0.16938 0.17456 0.21043 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53204 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80280 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28678 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39237 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06392 0.09624 0.10356
0.12885 0.16938 0.17456 0.21043 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80280 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28678 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10165 -1.15354 -1.15250 -1.15249 -0.96407 -0.42875 -0.38538 -0.38342
-0.30510 -0.29876 -0.28812 0.05320 0.08592 0.09860 0.10172 0.11033
0.15403 0.17023 0.17288 0.18148 0.28359 0.32139 0.32214 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92947 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19153 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10167 -1.15255 -1.15254 -1.15253 -0.96489 -0.42846 -0.38640 -0.38635
-0.30359 -0.30359 -0.29768 0.08302 0.09759 0.09761 0.14324 0.14325
0.16807 0.18075 0.19229 0.19231 0.27854 0.28224 0.28225 0.36988
0.36990 0.44826 0.44827 0.48891 0.54677 0.54677 0.54865 0.77464
0.83718 0.83718 0.87084 0.89660 0.95463 0.95464 0.99388 0.99388
1.04719 1.05330 1.05330 1.07698 1.13028 1.23037 1.23038 1.32415
1.33970 1.33971
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70689 1.36022 1.35959 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10165 -1.15355 -1.15249 -1.15249 -0.96407 -0.42872 -0.38545 -0.38338
-0.30510 -0.29876 -0.28811 0.05315 0.08591 0.09861 0.10173 0.11033
0.15405 0.17024 0.17287 0.18152 0.28360 0.32137 0.32212 0.36941
0.43056 0.49454 0.50133 0.53828 0.55007 0.56713 0.60114 0.72290
0.78093 0.81284 0.84299 0.84380 0.92946 0.93660 0.95556 0.98801
0.98838 1.05810 1.08581 1.11074 1.15470 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18998 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10165 -1.15355 -1.15249 -1.15249 -0.96407 -0.42872 -0.38545 -0.38338
-0.30510 -0.29876 -0.28811 0.05315 0.08591 0.09861 0.10173 0.11033
0.15405 0.17024 0.17287 0.18152 0.28360 0.32137 0.32212 0.36941
0.43056 0.49454 0.50133 0.53828 0.55007 0.56713 0.60114 0.72290
0.78093 0.81284 0.84299 0.84380 0.92946 0.93660 0.95556 0.98801
0.98838 1.05810 1.08581 1.11074 1.15470 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18999 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.10167 -1.15255 -1.15254 -1.15253 -0.96489 -0.42846 -0.38640 -0.38635
-0.30359 -0.30359 -0.29768 0.08302 0.09759 0.09761 0.14324 0.14325
0.16807 0.18075 0.19229 0.19231 0.27854 0.28224 0.28225 0.36988
0.36990 0.44826 0.44827 0.48891 0.54677 0.54677 0.54865 0.77464
0.83718 0.83718 0.87084 0.89660 0.95463 0.95464 0.99388 0.99388
1.04720 1.05330 1.05330 1.07698 1.13028 1.23037 1.23038 1.32414
1.33970 1.33971
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70691 1.36022 1.35957 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-2.10165 -1.15355 -1.15250 -1.15249 -0.96407 -0.42875 -0.38539 -0.38341
-0.30510 -0.29876 -0.28812 0.05319 0.08591 0.09860 0.10172 0.11033
0.15403 0.17023 0.17287 0.18149 0.28359 0.32138 0.32213 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92946 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19088 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39238 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06391 0.09624 0.10356
0.12886 0.16938 0.17457 0.21042 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80279 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28679 1.32850
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39238 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06391 0.09624 0.10356
0.12886 0.16938 0.17457 0.21042 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80279 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28679 1.32850
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.10165 -1.15355 -1.15250 -1.15249 -0.96407 -0.42875 -0.38539 -0.38341
-0.30510 -0.29876 -0.28812 0.05319 0.08591 0.09860 0.10172 0.11033
0.15403 0.17023 0.17287 0.18149 0.28359 0.32138 0.32213 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92946 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19087 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15346 -1.15245 -0.96341 -0.41236 -0.39235 -0.38386
-0.30468 -0.29635 -0.29192 0.04448 0.05723 0.06394 0.09624 0.10356
0.12880 0.16934 0.17452 0.21046 0.32241 0.32454 0.33442 0.39611
0.47592 0.51719 0.53204 0.54864 0.55817 0.58174 0.63540 0.72097
0.73098 0.78612 0.80280 0.80826 0.83543 0.88839 0.99722 1.01238
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26054
1.28678 1.32850
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.10160 -1.15343 -1.15342 -1.15342 -0.96278 -0.39560 -0.38182 -0.38177
-0.31205 -0.31205 -0.30234 0.04082 0.06445 0.06449 0.07082 0.08183
0.08185 0.20570 0.20572 0.21475 0.33954 0.34088 0.34089 0.47325
0.47328 0.50376 0.50980 0.50981 0.57515 0.57515 0.62826 0.73348
0.76951 0.76952 0.81077 0.85752 0.87128 0.87128 0.93669 0.93669
0.97643 1.08135 1.12187 1.12188 1.18360 1.18360 1.22868 1.27530
1.31923 1.31924
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10160 -1.15343 -1.15342 -1.15342 -0.96278 -0.39560 -0.38182 -0.38177
-0.31205 -0.31205 -0.30234 0.04082 0.06445 0.06449 0.07082 0.08183
0.08185 0.20570 0.20572 0.21475 0.33954 0.34088 0.34089 0.47325
0.47328 0.50376 0.50980 0.50981 0.57515 0.57515 0.62826 0.73348
0.76951 0.76952 0.81077 0.85752 0.87128 0.87128 0.93669 0.93669
0.97643 1.08135 1.12187 1.12188 1.18360 1.18360 1.22868 1.27530
1.31923 1.31924
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15346 -1.15245 -0.96341 -0.41236 -0.39235 -0.38386
-0.30468 -0.29635 -0.29192 0.04448 0.05723 0.06394 0.09624 0.10356
0.12880 0.16934 0.17452 0.21046 0.32241 0.32454 0.33442 0.39611
0.47592 0.51719 0.53204 0.54864 0.55817 0.58174 0.63540 0.72097
0.73098 0.78612 0.80280 0.80826 0.83543 0.88839 0.99722 1.01238
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26054
1.28678 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15346 -1.15245 -0.96341 -0.41236 -0.39235 -0.38386
-0.30468 -0.29635 -0.29192 0.04448 0.05723 0.06394 0.09624 0.10356
0.12880 0.16934 0.17452 0.21046 0.32241 0.32454 0.33442 0.39611
0.47592 0.51719 0.53204 0.54864 0.55817 0.58174 0.63540 0.72097
0.73098 0.78612 0.80280 0.80826 0.83543 0.88839 0.99722 1.01238
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26054
1.28678 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10160 -1.15343 -1.15342 -1.15342 -0.96278 -0.39560 -0.38182 -0.38177
-0.31205 -0.31205 -0.30234 0.04082 0.06445 0.06449 0.07082 0.08183
0.08185 0.20570 0.20572 0.21475 0.33954 0.34088 0.34088 0.47325
0.47328 0.50376 0.50980 0.50981 0.57515 0.57515 0.62826 0.73348
0.76951 0.76952 0.81077 0.85752 0.87128 0.87128 0.93669 0.93669
0.97643 1.08135 1.12187 1.12188 1.18360 1.18360 1.22868 1.27530
1.31923 1.31924
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10160 -1.15343 -1.15342 -1.15342 -0.96278 -0.39560 -0.38182 -0.38177
-0.31205 -0.31205 -0.30234 0.04082 0.06445 0.06449 0.07082 0.08183
0.08185 0.20570 0.20572 0.21475 0.33954 0.34088 0.34089 0.47325
0.47328 0.50376 0.50980 0.50981 0.57515 0.57515 0.62826 0.73348
0.76951 0.76952 0.81077 0.85752 0.87128 0.87128 0.93669 0.93669
0.97643 1.08135 1.12187 1.12188 1.18360 1.18360 1.22868 1.27530
1.31923 1.31924
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15346 -1.15245 -0.96341 -0.41236 -0.39235 -0.38386
-0.30468 -0.29635 -0.29192 0.04448 0.05723 0.06394 0.09624 0.10356
0.12880 0.16934 0.17452 0.21046 0.32241 0.32454 0.33442 0.39611
0.47592 0.51719 0.53204 0.54864 0.55817 0.58174 0.63540 0.72097
0.73098 0.78612 0.80280 0.80826 0.83543 0.88839 0.99722 1.01238
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26054
1.28678 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10165 -1.15355 -1.15250 -1.15249 -0.96407 -0.42875 -0.38539 -0.38341
-0.30510 -0.29876 -0.28812 0.05319 0.08591 0.09860 0.10172 0.11033
0.15403 0.17023 0.17287 0.18149 0.28359 0.32138 0.32213 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92946 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31117 1.36806
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19087 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39238 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06391 0.09624 0.10356
0.12886 0.16938 0.17457 0.21042 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80279 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28679 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10162 -1.15348 -1.15347 -1.15244 -0.96341 -0.41233 -0.39238 -0.38385
-0.30468 -0.29635 -0.29192 0.04446 0.05721 0.06391 0.09624 0.10356
0.12886 0.16938 0.17457 0.21042 0.32241 0.32453 0.33441 0.39612
0.47590 0.51719 0.53203 0.54864 0.55817 0.58174 0.63541 0.72097
0.73098 0.78612 0.80279 0.80825 0.83542 0.88838 0.99722 1.01239
1.02142 1.08437 1.10981 1.14043 1.14321 1.17556 1.20164 1.26055
1.28679 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10165 -1.15355 -1.15250 -1.15249 -0.96407 -0.42875 -0.38539 -0.38341
-0.30510 -0.29876 -0.28812 0.05319 0.08591 0.09860 0.10172 0.11033
0.15403 0.17023 0.17287 0.18149 0.28359 0.32138 0.32213 0.36940
0.43057 0.49454 0.50134 0.53828 0.55007 0.56712 0.60113 0.72290
0.78094 0.81285 0.84299 0.84381 0.92946 0.93660 0.95557 0.98800
0.98838 1.05810 1.08581 1.11074 1.15471 1.18358 1.18744 1.25220
1.31118 1.36806
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.19088 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 9 -151.92840912746 1.842E-06 2.372E-07 5.065E-06
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28546 Average Vxc (hartree)= -0.43943
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10107 -1.15197 -1.15196 -1.15196 -0.96526 -0.42840 -0.38630 -0.38630
-0.30391 -0.30391 -0.29801 0.08312 0.09774 0.09774 0.14332 0.14332
0.16820 0.18077 0.19239 0.19239 0.27899 0.28268 0.28268 0.37037
0.37038 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77481
0.83717 0.83717 0.87089 0.89670 0.95447 0.95447 0.99398 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23036 1.32424
1.33969 1.33969
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70702 1.36131 1.36114 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15191 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18980 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15191 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18979 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10107 -1.15197 -1.15196 -1.15196 -0.96526 -0.42840 -0.38630 -0.38630
-0.30391 -0.30391 -0.29801 0.08312 0.09774 0.09774 0.14332 0.14332
0.16820 0.18077 0.19239 0.19239 0.27899 0.28268 0.28268 0.37037
0.37038 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77481
0.83717 0.83717 0.87089 0.89670 0.95447 0.95447 0.99398 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23036 1.32424
1.33969 1.33969
occupation numbers for kpt# 4
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kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32182 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10102 -1.15291 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10365
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99725 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10365
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32256 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32182 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10365
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10102 -1.15291 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99725 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32256 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10107 -1.15197 -1.15196 -1.15196 -0.96526 -0.42840 -0.38630 -0.38630
-0.30391 -0.30391 -0.29801 0.08312 0.09774 0.09774 0.14332 0.14332
0.16820 0.18077 0.19239 0.19239 0.27899 0.28268 0.28268 0.37037
0.37038 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77481
0.83717 0.83717 0.87089 0.89670 0.95447 0.95447 0.99399 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23036 1.32424
1.33969 1.33969
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.10107 -1.15197 -1.15196 -1.15196 -0.96526 -0.42840 -0.38630 -0.38630
-0.30391 -0.30391 -0.29801 0.08312 0.09774 0.09774 0.14332 0.14332
0.16820 0.18077 0.19239 0.19239 0.27898 0.28268 0.28268 0.37037
0.37038 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77481
0.83717 0.83717 0.87089 0.89670 0.95447 0.95447 0.99399 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23037 1.32424
1.33969 1.33969
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32256 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10365
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99725 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32182 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33487 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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0.08193 0.20573 0.20573 0.21478 0.33999 0.34133 0.34133 0.47366
0.47366 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73341
0.76942 0.76942 0.81084 0.85762 0.87132 0.87132 0.93672 0.93673
0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10099 -1.15285 -1.15284 -1.15284 -0.96315 -0.39556 -0.38173 -0.38173
-0.31236 -0.31236 -0.30263 0.04099 0.06475 0.06475 0.07091 0.08193
0.08193 0.20573 0.20573 0.21478 0.34000 0.34133 0.34133 0.47366
0.47366 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73341
0.76942 0.76942 0.81084 0.85762 0.87132 0.87132 0.93672 0.93673
0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33487 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33487 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99725 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10099 -1.15285 -1.15284 -1.15284 -0.96315 -0.39556 -0.38173 -0.38173
-0.31236 -0.31236 -0.30263 0.04099 0.06475 0.06475 0.07091 0.08193
0.08193 0.20573 0.20573 0.21478 0.34000 0.34133 0.34133 0.47366
0.47366 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73341
0.76942 0.76942 0.81084 0.85762 0.87132 0.87132 0.93672 0.93672
0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10099 -1.15285 -1.15284 -1.15284 -0.96315 -0.39556 -0.38173 -0.38173
-0.31236 -0.31236 -0.30263 0.04099 0.06475 0.06475 0.07091 0.08193
0.08193 0.20573 0.20573 0.21478 0.33999 0.34133 0.34133 0.47366
0.47366 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73341
0.76942 0.76942 0.81084 0.85762 0.87132 0.87132 0.93672 0.93672
0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33487 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32182 0.32255 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18984 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10102 -1.15290 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10365
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10102 -1.15291 -1.15289 -1.15186 -0.96378 -0.41230 -0.39235 -0.38378
-0.30502 -0.29662 -0.29220 0.04464 0.05733 0.06420 0.09635 0.10366
0.12900 0.16941 0.17457 0.21046 0.32285 0.32497 0.33486 0.39659
0.47634 0.51702 0.53187 0.54845 0.55798 0.58152 0.63530 0.72092
0.73089 0.78618 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10104 -1.15297 -1.15192 -1.15191 -0.96444 -0.42871 -0.38535 -0.38332
-0.30543 -0.29908 -0.28840 0.05340 0.08603 0.09874 0.10182 0.11042
0.15413 0.17032 0.17291 0.18158 0.28405 0.32181 0.32256 0.36990
0.43101 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92951 0.93669 0.95547 0.98796
0.98846 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31111 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18986 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 10 -151.92840913753 -1.007E-08 4.869E-08 5.156E-06
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28548 Average Vxc (hartree)= -0.43943
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10104 -1.15195 -1.15194 -1.15194 -0.96527 -0.42839 -0.38629 -0.38629
-0.30393 -0.30393 -0.29802 0.08312 0.09775 0.09775 0.14333 0.14333
0.16821 0.18078 0.19240 0.19240 0.27900 0.28270 0.28270 0.37040
0.37040 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77482
0.83718 0.83718 0.87089 0.89671 0.95447 0.95447 0.99399 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23037 1.32424
1.33969 1.33969
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70704 1.36127 1.36125 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09875 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18982 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09875 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18982 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10104 -1.15195 -1.15194 -1.15194 -0.96527 -0.42839 -0.38629 -0.38629
-0.30393 -0.30393 -0.29802 0.08312 0.09775 0.09775 0.14333 0.14333
0.16821 0.18078 0.19240 0.19240 0.27900 0.28270 0.28270 0.37040
0.37040 0.44810 0.44810 0.48883 0.54658 0.54658 0.54847 0.77482
0.83718 0.83718 0.87089 0.89671 0.95447 0.95447 0.99399 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23037 1.32424
1.33969 1.33969
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70705 1.36127 1.36125 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09875 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18985 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10100 -1.15288 -1.15287 -1.15184 -0.96379 -0.41229 -0.39234 -0.38377
-0.30503 -0.29663 -0.29221 0.04465 0.05733 0.06421 0.09636 0.10366
0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10100 -1.15288 -1.15287 -1.15184 -0.96379 -0.41229 -0.39234 -0.38377
-0.30503 -0.29663 -0.29221 0.04465 0.05733 0.06421 0.09636 0.10366
0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09874 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
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0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23037 1.32424
1.33969 1.33969
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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0.83718 0.83718 0.87089 0.89671 0.95447 0.95447 0.99399 0.99399
1.04714 1.05324 1.05324 1.07698 1.13021 1.23036 1.23037 1.32424
1.33969 1.33969
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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1.31919 1.31919
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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0.97645 1.08133 1.12181 1.12181 1.18353 1.18353 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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0.97645 1.08133 1.12181 1.12181 1.18353 1.18353 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10097 -1.15283 -1.15282 -1.15282 -0.96316 -0.39555 -0.38172 -0.38172
-0.31237 -0.31237 -0.30264 0.04100 0.06476 0.06476 0.07092 0.08194
0.08194 0.20574 0.20574 0.21479 0.34001 0.34135 0.34135 0.47368
0.47368 0.50361 0.50968 0.50968 0.57491 0.57491 0.62816 0.73341
0.76942 0.76942 0.81085 0.85762 0.87132 0.87132 0.93673 0.93673
0.97645 1.08133 1.12181 1.12181 1.18353 1.18353 1.22869 1.27516
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10100 -1.15288 -1.15287 -1.15184 -0.96379 -0.41229 -0.39234 -0.38377
-0.30503 -0.29663 -0.29221 0.04465 0.05734 0.06421 0.09636 0.10366
0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09874 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18985 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10100 -1.15288 -1.15287 -1.15184 -0.96379 -0.41229 -0.39234 -0.38377
-0.30503 -0.29663 -0.29221 0.04465 0.05733 0.06421 0.09636 0.10366
0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10100 -1.15288 -1.15287 -1.15184 -0.96379 -0.41229 -0.39234 -0.38377
-0.30503 -0.29663 -0.29221 0.04465 0.05733 0.06421 0.09636 0.10366
0.12901 0.16942 0.17458 0.21047 0.32287 0.32499 0.33488 0.39661
0.47636 0.51701 0.53186 0.54844 0.55798 0.58152 0.63530 0.72092
0.73089 0.78619 0.80281 0.80825 0.83542 0.88849 0.99726 1.01238
1.02148 1.08430 1.10976 1.14033 1.14324 1.17560 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10102 -1.15295 -1.15189 -1.15189 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29909 -0.28841 0.05341 0.08604 0.09874 0.10183 0.11043
0.15414 0.17033 0.17292 0.18159 0.28407 0.32183 0.32257 0.36992
0.43103 0.49438 0.50116 0.53809 0.54990 0.56693 0.60100 0.72281
0.78099 0.81285 0.84311 0.84379 0.92951 0.93669 0.95546 0.98796
0.98847 1.05808 1.08572 1.11075 1.15479 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18985 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 11 -151.92840909796 3.957E-08 1.165E-08 3.508E-08
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28543 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15201 -1.15201 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28265 0.28265 0.37033
0.37034 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36111 1.36111 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18994 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18994 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15201 -1.15201 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28265 0.28265 0.37033
0.37034 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36112 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10108 -1.15296 -1.15295 -1.15192 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32282 0.32494 0.33483 0.39655
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10108 -1.15296 -1.15295 -1.15192 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32282 0.32494 0.33483 0.39655
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10108 -1.15296 -1.15295 -1.15192 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32282 0.32494 0.33483 0.39655
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10108 -1.15296 -1.15295 -1.15192 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32282 0.32494 0.33483 0.39655
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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occupation numbers for kpt# 13
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occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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1.31110 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
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occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
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occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
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occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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0.97645 1.08133 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
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occupation numbers for kpt# 27
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kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
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0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
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kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
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occupation numbers for kpt# 29
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kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
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kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10108 -1.15296 -1.15295 -1.15192 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32282 0.32494 0.33483 0.39655
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10110 -1.15302 -1.15197 -1.15197 -0.96445 -0.42870 -0.38534 -0.38331
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17032 0.17292 0.18159 0.28401 0.32178 0.32252 0.36986
0.43098 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84310 0.84379 0.92950 0.93668 0.95547 0.98796
0.98846 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18994 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 12 -151.92840909773 2.266E-10 2.432E-09 3.787E-10
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 13 -151.92840909773 -9.095E-13 4.905E-10 6.158E-11
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
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2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
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kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 14 -151.92840909773 4.547E-13 8.788E-11 1.573E-11
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
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0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
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0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
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0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 15 -151.92840909773 5.116E-13 1.981E-11 2.834E-13
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
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occupation numbers for kpt# 24
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 26
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
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occupation numbers for kpt# 27
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kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
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1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
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kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
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1.31110 1.36799
occupation numbers for kpt# 29
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kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 16 -151.92840909773 -2.842E-13 4.088E-12 2.955E-14
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 13
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 22
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 23
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
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0.00000 0.00000
At SCF step 16 nres2 = 2.95E-14 < tolvrs= 1.00E-13 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09030263E-03 sigma(3 2)= -9.60046891E-13
sigma(2 2)= 2.09030261E-03 sigma(3 1)= -1.12329079E-12
sigma(3 3)= 2.09030259E-03 sigma(2 1)= -4.07543523E-12
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.28156106
2 2.20670 7.30899763
3 1.41465 4.59018627
4 1.41465 4.59018624
5 1.41465 4.59018624
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.992978840244597
Compensation charge over fine fft grid = 5.993710080159959
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372
0.00000 0.00000 0.87372 0.00000 0.00000 0.11627 0.00000 0.00000
0.00000 0.00000 0.00000 0.88079 0.00000 0.00000 0.08201 0.00000
0.00000 0.00000 0.00000 0.00000 0.87372 0.00000 0.00000 0.11627
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94313 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96637 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94313 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY
0.70711 0.00000 0.00000 -0.00000 0.00000 0.05936 0.00000 0.00000 0.00000 0.00000
0.00000 0.70711 0.00000 -0.00000 0.00000 0.00000 0.05936 0.00000 0.00000 0.00000
0.00000 0.00000 0.82648 0.00000 0.00000 0.00000 0.00000 0.16598 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 0.00000 0.05936 0.00000
0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 0.00000 0.00000 0.00000 0.16598
0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000 0.00000 0.00000 0.00000
0.00000 0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000 0.00000 0.00000
0.00000 0.00000 0.16598 0.00000 0.00000 0.00000 0.00000 0.03840 0.00000 0.00000
0.00000 0.00000 0.00000 0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000
0.00000 0.00000 0.00000 0.00000 0.16598 0.00000 0.00000 0.00000 0.00000 0.03840
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
== Occupation matrix for correlated orbitals:
Up component only...
0.22002 0.00000 0.00000 -0.00000 0.00000
0.00000 0.22002 0.00000 -0.00000 0.00000
0.00000 0.00000 0.20950 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.22002 0.00000
0.00000 0.00000 0.00000 0.00000 0.20950
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.346E-16; max= 40.884E-13
0.1250 0.1250 0.1250 1 2.61500E-12 kpt; spin; max resid(k); each band:
5.06E-21 8.64E-22 9.82E-22 1.05E-21 2.27E-21 5.68E-21 4.32E-21 2.86E-21
2.83E-22 6.40E-22 7.44E-22 3.19E-21 1.27E-20 1.80E-20 3.10E-20 3.07E-20
1.85E-20 1.48E-21 2.87E-20 4.51E-20 1.48E-20 1.49E-20 1.61E-20 1.50E-20
2.68E-20 8.14E-21 1.03E-20 3.20E-21 8.37E-21 7.40E-20 2.71E-20 9.53E-21
6.61E-21 8.33E-21 3.50E-21 1.52E-18 5.39E-21 3.74E-21 9.46E-20 1.69E-19
2.57E-22 9.54E-21 1.70E-20 2.16E-21 6.36E-21 5.99E-19 7.08E-20 6.48E-18
1.28E-12 2.62E-12
0.3750 0.1250 0.1250 1 1.30778E-15 kpt; spin; max resid(k); each band:
4.66E-21 1.31E-21 1.25E-21 1.39E-21 2.59E-21 3.66E-21 7.74E-22 2.50E-21
4.20E-22 5.14E-22 6.52E-22 1.87E-20 2.32E-20 1.51E-20 2.50E-20 1.79E-20
1.64E-20 2.57E-20 7.99E-21 1.67E-20 1.51E-20 9.74E-22 5.00E-22 2.65E-20
1.98E-20 5.15E-21 1.57E-20 1.20E-21 2.78E-20 1.68E-21 3.47E-21 6.23E-21
8.16E-21 6.05E-21 1.50E-20 2.92E-20 1.44E-20 1.04E-20 6.17E-21 1.56E-21
1.36E-19 5.56E-21 4.40E-21 8.65E-21 1.10E-19 1.89E-20 5.55E-21 1.26E-20
5.12E-19 1.31E-15
-0.3750 0.1250 0.1250 1 9.72785E-16 kpt; spin; max resid(k); each band:
4.73E-21 1.31E-21 1.19E-21 1.37E-21 2.55E-21 3.70E-21 7.76E-22 2.52E-21
4.38E-22 5.45E-22 6.08E-22 9.02E-22 2.38E-20 1.88E-20 2.23E-20 1.73E-20
1.54E-20 2.84E-20 7.55E-21 1.43E-20 1.46E-20 8.71E-22 5.30E-22 8.35E-22
1.99E-20 5.15E-21 1.10E-21 1.24E-21 2.67E-20 1.73E-21 3.01E-21 6.17E-21
8.24E-21 6.06E-21 1.52E-20 2.80E-20 1.42E-20 1.08E-20 6.50E-21 1.51E-21
3.64E-19 5.13E-20 4.25E-21 8.69E-21 8.67E-21 1.67E-20 5.38E-21 1.16E-20
4.94E-19 9.73E-16
-0.1250 0.1250 0.1250 1 4.08837E-12 kpt; spin; max resid(k); each band:
8.13E-21 8.84E-22 9.46E-22 1.03E-21 2.16E-21 5.72E-21 4.46E-21 3.01E-21
4.25E-22 6.86E-22 6.52E-22 3.47E-21 1.24E-20 2.01E-20 2.87E-20 3.06E-20
2.25E-20 1.37E-21 2.82E-20 4.01E-20 1.71E-20 1.47E-20 1.54E-20 1.36E-20
2.07E-20 7.77E-21 1.04E-20 3.25E-21 8.00E-21 7.06E-20 3.10E-20 3.78E-21
6.06E-21 7.37E-21 3.65E-21 1.64E-18 5.52E-21 3.97E-21 1.01E-19 1.66E-19
4.36E-22 7.46E-21 1.66E-20 2.23E-21 3.12E-20 4.50E-19 6.70E-20 6.06E-18
4.09E-12 3.12E-12
0.1250 0.3750 0.1250 1 7.18695E-16 kpt; spin; max resid(k); each band:
3.96E-21 2.22E-21 1.09E-21 1.24E-21 1.92E-22 3.39E-21 3.20E-21 2.43E-21
4.50E-22 3.44E-22 9.51E-22 3.20E-20 2.70E-20 1.35E-20 2.57E-20 2.26E-20
2.07E-20 2.34E-20 8.25E-21 2.22E-20 1.01E-20 2.57E-20 1.77E-20 1.68E-20
1.88E-20 1.42E-20 1.30E-20 6.19E-21 1.53E-20 2.42E-20 3.54E-21 3.36E-20
5.99E-21 5.24E-20 6.11E-20 3.12E-20 1.29E-20 1.57E-20 6.54E-21 2.65E-19
1.63E-20 6.00E-21 1.18E-21 6.76E-20 3.45E-20 2.17E-20 8.86E-21 2.97E-20
2.59E-19 7.19E-16
0.3750 0.3750 0.1250 1 1.08420E-17 kpt; spin; max resid(k); each band:
2.81E-21 1.52E-21 1.27E-21 1.48E-21 2.47E-22 3.13E-21 3.81E-21 4.17E-21
2.35E-22 8.19E-22 7.86E-22 2.82E-20 3.02E-20 1.44E-20 2.04E-20 2.55E-20
1.68E-20 1.21E-20 6.35E-21 2.34E-21 1.50E-20 1.48E-20 1.75E-20 2.25E-20
1.19E-20 1.42E-20 3.45E-21 1.26E-20 1.92E-21 2.18E-21 2.62E-21 6.15E-21
2.75E-21 7.60E-21 5.41E-21 2.27E-21 8.02E-21 1.88E-20 3.56E-20 2.18E-20
3.38E-19 2.82E-20 4.68E-21 7.28E-21 2.04E-20 5.50E-20 1.99E-20 1.11E-19
9.91E-20 1.08E-17
-0.3750 0.3750 0.1250 1 1.02284E-17 kpt; spin; max resid(k); each band:
4.38E-21 1.64E-21 1.08E-21 1.44E-21 2.08E-22 3.14E-21 3.81E-21 4.35E-21
2.22E-22 9.17E-22 6.98E-22 3.27E-20 2.38E-20 1.44E-20 2.23E-20 2.41E-20
2.18E-20 1.12E-20 5.96E-21 2.34E-21 1.63E-20 1.34E-20 1.96E-20 2.23E-20
1.19E-20 1.77E-20 1.83E-20 1.22E-20 2.28E-21 1.27E-20 2.55E-21 6.01E-21
2.54E-21 7.39E-21 5.52E-21 2.17E-21 3.52E-20 1.79E-21 2.75E-21 3.26E-20
2.68E-19 2.30E-21 4.59E-21 8.31E-21 2.23E-20 5.09E-20 1.92E-20 1.12E-19
8.08E-20 1.02E-17
-0.1250 0.3750 0.1250 1 1.93501E-15 kpt; spin; max resid(k); each band:
4.36E-21 2.19E-21 1.07E-21 1.14E-21 2.43E-22 3.37E-21 3.20E-21 2.22E-21
4.57E-22 4.01E-22 9.60E-22 3.28E-20 2.71E-20 1.59E-20 2.33E-20 2.18E-20
1.84E-20 2.63E-20 8.34E-21 2.02E-20 9.73E-21 2.71E-20 1.81E-20 1.53E-20
1.88E-20 1.39E-20 2.66E-21 5.27E-22 1.42E-20 2.22E-20 3.68E-21 3.06E-20
5.88E-21 5.05E-20 6.73E-20 3.20E-20 1.29E-20 1.53E-20 6.75E-21 1.17E-20
1.09E-19 5.69E-21 1.23E-21 4.46E-21 2.88E-20 1.74E-20 9.18E-21 2.71E-20
2.75E-19 1.94E-15
0.1250 -0.3750 0.1250 1 1.65282E-16 kpt; spin; max resid(k); each band:
3.83E-21 2.22E-21 1.04E-21 1.23E-21 2.12E-22 3.37E-21 3.16E-21 2.24E-21
4.80E-22 3.98E-22 9.68E-22 3.24E-20 2.72E-20 1.60E-20 2.38E-20 2.20E-20
1.86E-20 2.61E-20 8.76E-21 2.03E-20 9.99E-21 2.71E-20 1.84E-20 1.54E-20
1.88E-20 1.70E-21 1.55E-20 6.30E-21 1.48E-20 2.29E-20 3.51E-21 3.20E-20
6.23E-21 5.15E-20 6.60E-20 3.18E-20 1.26E-20 1.53E-20 6.71E-21 1.18E-20
3.69E-19 5.61E-21 1.20E-21 4.43E-21 3.08E-20 1.91E-20 8.95E-21 2.96E-20
2.51E-19 1.65E-16
0.3750 -0.3750 0.1250 1 1.11760E-17 kpt; spin; max resid(k); each band:
4.49E-21 1.64E-21 1.07E-21 1.44E-21 2.06E-22 3.11E-21 3.80E-21 4.35E-21
2.20E-22 9.23E-22 6.95E-22 3.27E-20 2.39E-20 1.44E-20 2.24E-20 2.40E-20
2.17E-20 1.13E-20 5.91E-21 2.31E-21 1.62E-20 1.34E-20 1.96E-20 2.23E-20
1.19E-20 1.77E-20 1.81E-20 1.23E-20 2.29E-21 1.29E-20 2.58E-21 5.99E-21
2.61E-21 7.31E-21 5.49E-21 2.24E-21 3.49E-20 1.80E-21 2.75E-21 3.26E-20
2.64E-19 2.30E-21 4.57E-21 8.30E-21 2.26E-20 5.11E-20 1.91E-20 1.09E-19
8.26E-20 1.12E-17
-0.3750 -0.3750 0.1250 1 9.89059E-18 kpt; spin; max resid(k); each band:
3.99E-21 1.48E-21 1.27E-21 1.51E-21 2.34E-22 3.14E-21 3.82E-21 4.17E-21
2.33E-22 8.23E-22 8.16E-22 2.80E-20 3.04E-20 1.45E-20 2.00E-20 2.55E-20
1.63E-20 1.15E-20 6.29E-21 2.34E-21 1.46E-20 1.46E-20 1.75E-20 2.25E-20
1.20E-20 1.47E-20 3.51E-21 1.24E-20 1.75E-21 2.16E-21 2.70E-21 6.05E-21
2.81E-21 7.51E-21 5.21E-21 1.99E-21 8.34E-21 1.94E-20 3.58E-20 2.27E-20
3.29E-19 2.77E-20 4.54E-21 7.09E-21 1.90E-20 5.57E-20 1.90E-20 1.11E-19
1.02E-19 9.89E-18
-0.1250 -0.3750 0.1250 1 1.46195E-15 kpt; spin; max resid(k); each band:
4.35E-21 2.23E-21 1.15E-21 1.16E-21 2.43E-22 3.37E-21 3.18E-21 2.45E-21
4.38E-22 3.43E-22 9.64E-22 3.16E-20 2.72E-20 1.33E-20 2.59E-20 2.27E-20
2.09E-20 2.32E-20 7.75E-21 2.23E-20 9.77E-21 2.52E-20 1.70E-20 1.69E-20
1.88E-20 1.34E-20 1.37E-20 6.47E-21 1.51E-20 2.32E-20 3.41E-21 3.31E-20
6.04E-21 5.12E-20 6.05E-20 3.23E-20 1.32E-20 1.60E-20 6.61E-21 1.17E-20
1.71E-20 6.14E-21 1.20E-21 6.72E-20 3.43E-20 2.26E-20 9.09E-21 2.90E-20
2.84E-19 1.46E-15
0.1250 -0.1250 0.1250 1 1.04900E-12 kpt; spin; max resid(k); each band:
8.06E-21 9.12E-22 9.60E-22 9.97E-22 2.32E-21 5.64E-21 4.30E-21 2.91E-21
3.61E-22 7.21E-22 6.51E-22 3.35E-21 1.26E-20 2.00E-20 2.81E-20 3.09E-20
2.23E-20 1.38E-21 2.84E-20 4.03E-20 1.61E-20 1.46E-20 1.40E-20 1.38E-20
2.05E-20 7.82E-21 1.07E-20 3.23E-21 8.19E-21 7.28E-20 3.06E-20 3.93E-21
5.95E-21 7.47E-21 3.61E-21 1.63E-18 5.57E-21 3.73E-21 9.49E-20 1.69E-19
2.72E-22 9.07E-21 1.95E-20 2.24E-21 3.08E-20 4.92E-19 6.51E-20 3.45E-18
1.05E-12 1.98E-13
0.3750 -0.1250 0.1250 1 1.07251E-15 kpt; spin; max resid(k); each band:
5.22E-21 1.28E-21 1.28E-21 1.28E-21 2.71E-21 3.69E-21 7.74E-22 2.48E-21
4.15E-22 5.79E-22 6.14E-22 9.02E-22 2.36E-20 1.89E-20 2.15E-20 1.70E-20
1.60E-20 2.85E-20 7.98E-21 1.45E-20 1.40E-20 8.47E-22 1.01E-20 8.12E-22
1.99E-20 5.16E-21 1.07E-21 1.23E-21 2.65E-20 2.27E-20 2.99E-21 6.11E-21
7.64E-21 5.86E-21 1.51E-20 2.90E-20 1.49E-20 1.10E-20 6.58E-21 1.59E-21
1.13E-19 6.37E-21 4.34E-21 9.41E-21 9.25E-21 1.57E-20 5.73E-21 1.00E-20
5.45E-19 1.07E-15
-0.3750 -0.1250 0.1250 1 8.70640E-16 kpt; spin; max resid(k); each band:
4.43E-21 1.31E-21 1.34E-21 1.30E-21 2.66E-21 3.73E-21 7.75E-22 2.56E-21
3.93E-22 5.35E-22 6.41E-22 1.84E-20 2.31E-20 1.50E-20 2.47E-20 1.81E-20
1.66E-20 2.53E-20 8.31E-21 1.73E-20 1.43E-20 9.12E-22 5.33E-22 2.64E-20
1.98E-20 5.16E-21 1.58E-20 1.22E-21 2.77E-20 1.64E-21 3.43E-21 6.20E-21
8.22E-21 5.83E-21 1.51E-20 3.02E-20 1.50E-20 1.03E-20 6.30E-21 1.58E-21
1.81E-20 4.97E-21 4.26E-21 8.69E-21 1.08E-19 1.95E-20 5.64E-21 1.19E-20
5.68E-19 8.71E-16
-0.1250 -0.1250 0.1250 1 1.28015E-12 kpt; spin; max resid(k); each band:
4.78E-21 9.03E-22 9.93E-22 9.63E-22 2.24E-21 5.63E-21 4.29E-21 2.97E-21
2.85E-22 6.37E-22 7.59E-22 3.13E-21 1.24E-20 1.83E-20 3.13E-20 3.06E-20
1.66E-20 1.41E-21 2.89E-20 4.58E-20 1.31E-20 1.50E-20 1.64E-20 1.51E-20
2.70E-20 8.30E-21 1.05E-20 3.23E-21 8.59E-21 7.48E-20 2.54E-20 1.05E-20
6.87E-21 8.37E-21 3.29E-21 2.98E-20 5.43E-21 3.62E-21 9.04E-20 1.65E-19
2.81E-22 9.76E-21 1.62E-20 2.13E-21 3.81E-21 5.97E-19 7.61E-20 7.62E-18
1.28E-12 2.91E-13
0.1250 0.1250 0.3750 1 1.50992E-15 kpt; spin; max resid(k); each band:
5.30E-21 1.76E-21 1.13E-21 1.30E-21 2.35E-21 7.06E-21 1.31E-21 7.26E-21
4.88E-22 5.60E-22 1.47E-21 2.92E-20 2.39E-20 1.74E-20 2.46E-20 1.97E-20
1.90E-20 2.60E-20 9.16E-21 2.10E-20 1.15E-20 2.04E-20 1.58E-20 2.10E-20
2.10E-20 1.70E-20 1.73E-21 7.46E-22 1.67E-20 2.26E-20 4.28E-21 6.21E-21
6.07E-21 5.12E-21 1.38E-20 2.16E-20 1.68E-20 1.46E-20 7.52E-21 1.85E-20
3.80E-19 5.91E-21 4.81E-21 8.66E-21 2.25E-20 1.52E-20 8.72E-21 1.38E-20
3.99E-19 1.51E-15
0.3750 0.1250 0.3750 1 3.70990E-18 kpt; spin; max resid(k); each band:
3.85E-21 1.32E-21 9.65E-22 1.65E-21 2.69E-21 4.07E-21 1.76E-21 3.39E-21
3.28E-22 7.73E-22 8.52E-22 3.09E-20 2.08E-20 1.20E-20 2.70E-20 1.81E-20
3.42E-20 1.93E-20 4.61E-21 1.18E-21 1.36E-20 1.33E-20 1.58E-20 3.12E-20
8.50E-21 2.21E-20 1.72E-20 1.06E-20 1.68E-21 1.89E-21 3.06E-21 4.04E-21
1.69E-21 8.55E-21 6.63E-21 1.64E-21 8.79E-21 1.68E-21 3.54E-21 3.99E-20
3.81E-19 2.92E-20 2.20E-21 8.73E-21 2.11E-20 6.18E-20 1.96E-20 1.35E-19
2.30E-20 3.71E-18
-0.3750 0.1250 0.3750 1 5.54199E-18 kpt; spin; max resid(k); each band:
3.59E-21 1.47E-21 9.92E-22 1.66E-21 2.65E-21 4.08E-21 1.83E-21 3.37E-21
4.21E-22 7.88E-22 7.63E-22 3.11E-20 2.20E-20 1.19E-20 2.72E-20 1.78E-20
3.69E-20 2.55E-20 4.66E-21 1.10E-21 1.55E-20 1.30E-20 1.51E-20 3.15E-20
8.43E-21 2.06E-20 1.76E-20 1.13E-20 1.88E-21 3.39E-21 2.84E-21 4.10E-21
1.65E-21 8.59E-21 6.26E-21 1.57E-21 3.74E-20 1.59E-21 2.97E-21 4.44E-20
5.96E-20 3.81E-20 2.56E-21 9.09E-21 1.82E-20 5.80E-20 2.16E-20 1.40E-19
2.75E-20 5.54E-18
-0.1250 0.1250 0.3750 1 6.62517E-16 kpt; spin; max resid(k); each band:
4.62E-21 1.80E-21 1.21E-21 1.24E-21 2.27E-21 7.05E-21 1.30E-21 7.43E-21
6.97E-22 4.01E-22 1.47E-21 2.96E-20 2.67E-20 1.59E-20 2.80E-20 1.82E-20
2.00E-20 2.44E-20 1.89E-20 1.97E-20 1.32E-20 2.27E-20 1.41E-20 2.11E-20
2.08E-20 1.99E-21 1.36E-20 8.61E-22 1.98E-20 2.46E-21 4.40E-21 3.15E-20
7.78E-21 5.52E-20 1.34E-20 2.87E-20 1.53E-20 1.18E-20 6.87E-21 1.23E-20
1.42E-19 5.85E-21 4.32E-21 7.69E-21 2.44E-20 1.85E-20 7.93E-21 1.68E-20
2.85E-19 6.63E-16
0.1250 0.3750 0.3750 1 1.28236E-17 kpt; spin; max resid(k); each band:
3.89E-21 1.71E-21 1.36E-21 1.34E-21 2.65E-22 3.30E-21 1.67E-21 3.58E-21
2.91E-22 6.01E-21 5.54E-22 3.34E-20 4.44E-20 2.09E-20 1.68E-20 2.18E-20
1.32E-20 1.01E-20 4.50E-21 9.03E-22 1.65E-20 1.83E-20 2.53E-20 1.14E-20
1.41E-20 1.24E-20 2.98E-21 1.28E-20 1.58E-21 2.47E-21 2.41E-21 6.58E-21
5.76E-21 6.64E-21 4.92E-21 1.83E-21 6.41E-20 1.73E-21 2.75E-21 2.47E-20
8.46E-20 3.16E-20 1.10E-21 7.73E-21 2.91E-20 5.37E-20 2.09E-20 8.21E-20
1.68E-19 1.28E-17
0.3750 0.3750 0.3750 1 5.90775E-18 kpt; spin; max resid(k); each band:
3.51E-21 1.79E-21 1.98E-21 2.26E-21 2.67E-21 3.01E-21 2.65E-21 2.55E-21
5.38E-22 7.34E-22 1.02E-21 9.13E-22 1.78E-20 2.81E-20 2.63E-20 1.78E-20
2.49E-20 2.19E-21 1.33E-21 1.15E-21 2.75E-21 1.71E-20 2.11E-20 1.55E-20
2.78E-20 1.76E-20 2.46E-21 2.80E-21 4.34E-22 4.11E-22 2.90E-21 3.21E-21
4.85E-21 1.12E-21 7.20E-21 4.37E-20 2.41E-20 4.48E-21 1.09E-20 9.11E-21
1.46E-21 5.48E-20 1.10E-20 1.34E-20 4.52E-21 4.21E-20 7.00E-20 3.02E-20
7.93E-19 5.91E-18
-0.3750 0.3750 0.3750 1 7.88511E-18 kpt; spin; max resid(k); each band:
3.20E-21 1.99E-21 1.87E-21 2.20E-21 3.17E-22 3.01E-21 2.67E-21 2.42E-21
6.56E-22 7.73E-22 9.18E-22 1.23E-21 1.77E-20 2.81E-20 2.49E-20 1.82E-20
2.40E-20 2.14E-21 1.37E-21 1.10E-21 2.68E-20 1.68E-20 2.10E-20 1.55E-20
2.81E-20 2.02E-20 2.47E-21 2.86E-21 4.24E-22 3.92E-22 2.93E-21 3.36E-21
4.34E-21 1.08E-21 7.59E-21 4.35E-20 2.30E-20 4.12E-21 1.06E-20 9.28E-21
2.36E-21 5.78E-20 1.08E-20 1.28E-20 5.56E-21 4.18E-20 7.71E-20 3.00E-20
7.38E-19 7.89E-18
-0.1250 0.3750 0.3750 1 1.56087E-17 kpt; spin; max resid(k); each band:
2.64E-21 1.77E-21 1.34E-21 1.35E-21 2.84E-22 3.30E-21 1.64E-21 3.67E-21
4.02E-22 6.10E-21 4.73E-22 3.46E-20 4.47E-20 2.08E-20 1.74E-20 2.19E-20
1.23E-20 9.67E-21 6.06E-21 8.47E-22 1.77E-20 1.88E-20 2.44E-20 1.12E-20
1.40E-20 1.20E-20 2.95E-21 1.16E-20 1.45E-21 2.70E-21 2.31E-21 6.73E-21
4.30E-21 6.88E-21 4.75E-21 1.80E-21 7.40E-21 1.64E-21 2.66E-21 2.63E-20
8.46E-20 3.15E-20 1.06E-21 7.99E-21 3.17E-20 5.00E-20 2.19E-20 8.86E-20
1.78E-19 1.56E-17
0.1250 -0.3750 0.3750 1 9.18406E-18 kpt; spin; max resid(k); each band:
3.73E-21 1.88E-21 1.38E-21 1.36E-21 2.58E-22 3.29E-21 1.64E-21 3.63E-21
4.01E-22 6.04E-21 4.56E-22 3.34E-20 4.61E-20 2.08E-20 1.73E-20 2.16E-20
1.18E-20 9.52E-21 6.28E-21 8.45E-22 1.84E-20 1.86E-20 2.37E-20 1.12E-20
1.40E-20 1.18E-20 2.92E-21 1.18E-20 1.65E-21 3.17E-21 2.29E-21 6.66E-21
4.40E-21 6.88E-21 4.79E-21 1.87E-21 3.52E-20 1.76E-20 2.60E-21 2.80E-20
2.35E-19 3.00E-20 1.05E-21 7.84E-21 3.10E-20 5.09E-20 2.21E-20 8.51E-20
1.74E-19 9.18E-18
0.3750 -0.3750 0.3750 1 3.14568E-14 kpt; spin; max resid(k); each band:
3.15E-21 1.99E-21 1.86E-21 2.19E-21 2.86E-22 2.97E-21 2.68E-21 2.45E-21
6.36E-22 8.14E-22 9.17E-22 1.10E-21 1.75E-20 2.80E-20 2.51E-20 1.72E-20
2.46E-20 2.20E-21 1.33E-21 1.10E-21 2.68E-20 1.69E-20 2.12E-20 1.54E-20
2.79E-20 1.97E-20 2.47E-21 2.88E-21 4.31E-22 4.05E-22 3.00E-21 3.30E-21
4.55E-21 1.10E-21 7.50E-21 4.48E-20 2.34E-20 3.77E-21 1.09E-20 9.04E-21
7.59E-21 5.73E-20 1.02E-20 1.37E-20 5.90E-21 3.95E-20 7.56E-20 3.15E-20
4.61E-15 3.15E-14
-0.3750 -0.3750 0.3750 1 5.58795E-18 kpt; spin; max resid(k); each band:
4.46E-21 1.79E-21 1.98E-21 2.13E-21 2.64E-21 3.02E-21 2.65E-21 2.55E-21
5.48E-22 7.15E-22 1.06E-21 7.95E-22 1.76E-20 2.81E-20 2.83E-20 1.71E-20
2.48E-20 2.23E-21 1.35E-21 1.12E-21 2.87E-21 1.74E-20 2.17E-20 1.55E-20
2.77E-20 1.78E-20 2.44E-21 2.78E-21 4.22E-22 4.18E-22 2.82E-21 3.22E-21
5.36E-21 1.11E-21 6.82E-21 4.55E-20 2.47E-20 4.28E-21 1.06E-20 8.64E-21
2.30E-21 5.64E-20 1.12E-20 1.42E-20 4.53E-21 4.30E-20 6.02E-20 3.20E-20
1.01E-18 5.59E-18
-0.1250 -0.3750 0.3750 1 8.23650E-18 kpt; spin; max resid(k); each band:
3.30E-21 1.78E-21 1.39E-21 1.38E-21 2.38E-22 3.30E-21 1.62E-21 3.60E-21
2.98E-22 5.96E-21 5.57E-22 3.23E-20 4.57E-20 2.09E-20 1.72E-20 2.16E-20
1.29E-20 9.77E-21 4.09E-21 9.08E-22 1.65E-20 1.78E-20 2.45E-20 1.14E-20
1.41E-20 1.22E-20 3.12E-21 1.20E-20 1.53E-21 2.57E-21 2.44E-21 6.44E-21
5.82E-21 5.90E-21 4.91E-21 1.84E-21 6.39E-20 1.69E-21 2.76E-21 2.60E-20
2.12E-19 2.85E-20 1.08E-21 7.50E-21 2.43E-20 5.40E-20 2.04E-20 8.00E-20
1.93E-19 8.24E-18
0.1250 -0.1250 0.3750 1 8.83180E-16 kpt; spin; max resid(k); each band:
4.18E-21 1.81E-21 1.21E-21 1.24E-21 2.38E-21 7.04E-21 1.29E-21 7.22E-21
7.16E-22 3.98E-22 1.48E-21 2.92E-20 2.66E-20 1.58E-20 2.83E-20 1.84E-20
1.99E-20 2.44E-20 1.85E-20 1.98E-20 1.32E-20 2.24E-20 1.38E-20 2.11E-20
2.08E-20 1.98E-21 1.35E-20 8.36E-22 1.98E-20 2.51E-21 4.53E-21 3.16E-20
7.91E-21 5.48E-20 1.34E-20 2.91E-20 1.54E-20 1.19E-20 6.99E-21 1.24E-20
1.44E-19 5.82E-21 4.50E-21 7.91E-21 2.43E-20 1.86E-20 7.97E-21 1.64E-20
2.84E-19 8.83E-16
0.3750 -0.1250 0.3750 1 3.93649E-18 kpt; spin; max resid(k); each band:
2.94E-21 1.37E-21 9.78E-22 1.67E-21 2.45E-22 4.07E-21 1.81E-21 3.31E-21
4.16E-22 7.98E-22 7.94E-22 3.16E-20 2.05E-20 1.19E-20 2.76E-20 1.79E-20
3.71E-20 2.57E-20 4.69E-21 1.13E-21 1.46E-20 1.35E-20 1.54E-20 3.14E-20
8.47E-21 2.13E-20 1.72E-20 1.10E-20 1.72E-21 2.94E-21 2.95E-21 4.09E-21
1.71E-21 8.45E-21 6.21E-21 1.61E-21 3.84E-20 1.63E-21 3.28E-21 4.25E-20
3.92E-19 2.94E-20 2.49E-21 9.19E-21 1.86E-20 5.54E-20 2.10E-20 1.39E-19
2.73E-20 3.94E-18
-0.3750 -0.1250 0.3750 1 1.89632E-18 kpt; spin; max resid(k); each band:
3.53E-21 1.38E-21 9.82E-22 1.68E-21 2.59E-21 4.08E-21 1.79E-21 3.42E-21
3.23E-22 7.66E-22 8.55E-22 3.03E-20 2.24E-20 1.20E-20 2.70E-20 1.80E-20
3.59E-20 2.23E-20 4.60E-21 1.14E-21 1.40E-20 1.25E-20 1.54E-20 3.12E-20
8.48E-21 2.18E-20 1.79E-20 1.07E-20 1.71E-21 2.17E-21 3.06E-21 3.76E-21
1.67E-21 8.67E-21 6.57E-21 1.70E-21 8.81E-21 1.69E-21 3.41E-21 4.38E-20
3.84E-19 2.87E-20 2.78E-21 8.37E-21 2.08E-20 6.41E-20 1.86E-20 1.31E-19
2.62E-20 1.90E-18
-0.1250 -0.1250 0.3750 1 1.05899E-15 kpt; spin; max resid(k); each band:
6.99E-21 1.79E-21 1.13E-21 1.31E-21 2.36E-21 7.06E-21 1.33E-21 7.42E-21
4.81E-22 5.48E-22 1.47E-21 2.87E-20 2.35E-20 1.73E-20 2.50E-20 2.01E-20
2.02E-20 2.36E-20 9.29E-21 2.12E-20 1.16E-20 1.99E-20 1.59E-20 2.11E-20
2.10E-20 1.70E-20 1.34E-20 7.29E-22 1.71E-20 2.25E-20 4.10E-21 6.27E-21
6.51E-21 4.95E-21 1.39E-20 2.15E-20 1.66E-20 1.37E-20 7.54E-21 1.83E-20
1.92E-20 5.54E-21 4.72E-21 8.30E-21 2.29E-20 1.72E-20 8.54E-21 1.44E-20
3.98E-19 1.06E-15
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
rms dE/dt= 1.8277E-09; max dE/dt= 3.1821E-09; dE/dt below (all hartree)
1 0.000000000052 0.000000001757 0.000000000976
2 -0.000000002403 -0.000000002529 0.000000001602
3 -0.000000001979 0.000000000503 0.000000001472
4 0.000000000780 -0.000000001461 -0.000000001042
5 0.000000003182 0.000000000457 -0.000000003291
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
cartesian forces (hartree/bohr) at end:
1 -0.00000000001732 -0.00000000027705 -0.00000000014218
2 0.00000000032081 0.00000000031330 -0.00000000022851
3 0.00000000026244 -0.00000000010432 -0.00000000021050
4 -0.00000000011755 0.00000000016613 0.00000000013575
5 -0.00000000044839 -0.00000000009805 0.00000000044545
frms,max,avg= 2.5080869E-10 4.4839098E-10 1.011E-11 3.505E-11 7.808E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000089038 -0.00000001424640 -0.00000000731136
2 0.00000001649694 0.00000001611030 -0.00000001175066
3 0.00000001349514 -0.00000000536441 -0.00000001082453
4 -0.00000000604451 0.00000000854259 0.00000000698046
5 -0.00000002305719 -0.00000000504208 0.00000002290609
frms,max,avg= 1.2897100E-08 2.3057189E-08 5.199E-10 1.802E-09 4.015E-10 e/A
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file tucrpa_O_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.28542 Average Vxc (hartree)= -0.43944
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.70703 1.36110 1.36110 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 6
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kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 7
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kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 8
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kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 9
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kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 10
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kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 11
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kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 12
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kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
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-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 13
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kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 14
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kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 15
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kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
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-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.33968
occupation numbers for kpt# 16
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kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 17
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kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 18
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kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 19
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kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
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-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 20
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kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
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0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 21
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kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
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0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 22
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kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
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0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 23
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kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
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-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 24
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 25
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 26
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31919
occupation numbers for kpt# 27
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 28
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 29
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 30
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
occupation numbers for kpt# 31
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 0.00008 0.00004 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
occupation numbers for kpt# 32
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 1.18995 0.00010 0.00008 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 4.22101101656019E+01
Hartree energy = 3.42934572736284E+01
XC energy = -1.94923345610333E+01
Ewald energy = -1.14220316979058E+02
PspCore energy = 6.33972391350157E+00
Loc. psp. energy= -1.09494290735308E+02
Spherical terms = 8.43864081978327E+00
>>>>> Internal E= -1.51925010102884E+02
-kT*entropy = -3.39894393248923E-03
>>>>>>>>> Etotal= -1.51928409046817E+02
"Double-counting" decomposition of free energy:
Band energy = -1.47235864829461E+01
Ewald energy =-1.14220316979058E+02
PspCore energy = 6.33972391350157E+00
Dble-C XC-energy= -3.05329761331870E+01
Spherical terms = 1.21214552788753E+00
>>>>> Internal E= -1.51925010153802E+02
-kT*entropy = -3.39894393248923E-03
>>>> Etotal (DC)= -1.51928409097734E+02
>Total energy in eV = -4.13418225781202E+03
>Total DC energy in eV = -4.13418225919756E+03
--------------------------------------------------------------------------------
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
3 -0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 -0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 -0.000000000000
nonlocal contribution to red. grads
1 -0.000000000661 0.000000000688 -0.000000000332
2 -0.000000000195 -0.000000000414 0.000000000169
3 -0.000000000697 0.000000000532 0.000000000515
4 0.000000000123 -0.000000000637 -0.000000000396
5 0.000000001251 0.000000000355 -0.000000000936
local psp contribution to red. grads
1 0.000000001750 0.000000002514 0.000000001185
2 0.000000001540 0.000000000193 0.000000000498
3 -0.000000001873 0.000000000316 0.000000001487
4 0.000000000864 -0.000000001343 -0.000000000955
5 0.000000003041 0.000000000366 -0.000000003218
core charge xc contribution to reduced grads
1 -0.000000000001 -0.000000000047 0.000000000019
2 -0.000000000057 -0.000000000269 0.000000000333
3 0.000000000000 0.000000000000 -0.000000000000
4 -0.000000000000 -0.000000000000 0.000000000000
5 -0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 -0.000000001036 -0.000000001399 0.000000000105
2 -0.000000003691 -0.000000002039 0.000000000602
3 0.000000000591 -0.000000000345 -0.000000000530
4 -0.000000000207 0.000000000519 0.000000000308
5 -0.000000001109 -0.000000000264 0.000000000863
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09030263E-03 sigma(3 2)= -9.60046891E-13
sigma(2 2)= 2.09030261E-03 sigma(3 1)= -1.12329079E-12
sigma(3 3)= 2.09030259E-03 sigma(2 1)= -4.07543523E-12
-Cartesian components of stress tensor (GPa) [Pressure= -6.1499E+01 GPa]
- sigma(1 1)= 6.14988163E+01 sigma(3 2)= -2.82455499E-08
- sigma(2 2)= 6.14988156E+01 sigma(3 1)= -3.30483504E-08
- sigma(3 3)= 6.14988152E+01 sigma(2 1)= -1.19903424E-07
================================================================================
== DATASET 2 ==================================================================
- nproc = 32
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--------------------------------------------------------------------------------
P newkpt: treating 50 bands with npw= 754 for ikpt= 1 by node 0
P newkpt: treating 50 bands with npw= 762 for ikpt= 2 by node 1
P newkpt: treating 50 bands with npw= 762 for ikpt= 3 by node 2
P newkpt: treating 50 bands with npw= 754 for ikpt= 4 by node 3
P newkpt: treating 50 bands with npw= 762 for ikpt= 5 by node 4
P newkpt: treating 50 bands with npw= 753 for ikpt= 6 by node 5
P newkpt: treating 50 bands with npw= 753 for ikpt= 7 by node 6
P newkpt: treating 50 bands with npw= 762 for ikpt= 8 by node 7
P newkpt: treating 50 bands with npw= 762 for ikpt= 9 by node 8
P newkpt: treating 50 bands with npw= 753 for ikpt= 10 by node 9
P newkpt: treating 50 bands with npw= 753 for ikpt= 11 by node 10
P newkpt: treating 50 bands with npw= 762 for ikpt= 12 by node 11
P newkpt: treating 50 bands with npw= 754 for ikpt= 13 by node 12
P newkpt: treating 50 bands with npw= 762 for ikpt= 14 by node 13
P newkpt: treating 50 bands with npw= 762 for ikpt= 15 by node 14
P newkpt: treating 50 bands with npw= 754 for ikpt= 16 by node 15
P newkpt: treating 50 bands with npw= 762 for ikpt= 17 by node 16
P newkpt: treating 50 bands with npw= 753 for ikpt= 18 by node 17
P newkpt: treating 50 bands with npw= 753 for ikpt= 19 by node 18
P newkpt: treating 50 bands with npw= 762 for ikpt= 20 by node 19
P newkpt: treating 50 bands with npw= 753 for ikpt= 21 by node 20
P newkpt: treating 50 bands with npw= 753 for ikpt= 22 by node 21
P newkpt: treating 50 bands with npw= 753 for ikpt= 23 by node 22
P newkpt: treating 50 bands with npw= 753 for ikpt= 24 by node 23
P newkpt: treating 50 bands with npw= 753 for ikpt= 25 by node 24
P newkpt: treating 50 bands with npw= 753 for ikpt= 26 by node 25
P newkpt: treating 50 bands with npw= 753 for ikpt= 27 by node 26
P newkpt: treating 50 bands with npw= 753 for ikpt= 28 by node 27
P newkpt: treating 50 bands with npw= 762 for ikpt= 29 by node 28
P newkpt: treating 50 bands with npw= 753 for ikpt= 30 by node 29
P newkpt: treating 50 bands with npw= 753 for ikpt= 31 by node 30
P newkpt: treating 50 bands with npw= 762 for ikpt= 32 by node 31
- ( number of procs used in dmft ) = 32
******************************************
DFT+DMFT Method is used
******************************************
DMFT check: no solver and U=J=0
=======================================================================
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
(it is assumed that the wavefunction for the first reference
energy in PAW atomic data is an atomic eigenvalue)
Max value of the radius in atomic data file = 201.3994
Max value of the mesh in atomic data file = 910
PAW radius is = 2.2000
PAW value of the mesh for integration is = 587
Integral of atomic wavefunction until rpaw = 0.8418
For an atomic wfn truncated at rmax = 201.3994
The norm of the wfn is = 1.0000
The bare interaction (no renormalization) = 17.7996 eV
The bare interaction (for a renorm. wfn ) = 17.7996 eV
For an atomic wfn truncated at rmax = 2.2000
The norm of the wfn is = 0.8418
The bare interaction (no renormalization) = 16.0038 eV
The bare interaction (for a renorm. wfn ) = 22.5848 eV
=======================================================================
================================================================================
prteigrs : about to open file tucrpa_O_DS2_EIG
Non-SCF case, kpt 1 ( 0.12500 0.12500 0.12500), residuals and eigenvalues=
2.06E-19 1.40E-19 8.26E-19 8.35E-19 1.46E-19 2.85E-19 9.35E-19 6.78E-19
2.96E-19 4.30E-19 2.18E-19 2.60E-19 2.03E-19 2.41E-19 6.71E-19 3.92E-19
9.55E-19 1.88E-19 2.13E-19 2.30E-19 4.16E-19 7.71E-19 8.11E-19 5.28E-19
8.70E-19 4.11E-19 1.49E-19 9.86E-19 2.34E-19 7.75E-19 3.44E-19 7.43E-19
7.57E-19 2.71E-19 5.57E-19 1.25E-19 8.00E-19 2.29E-19 1.14E-19 3.65E-19
6.58E-19 3.55E-19 7.23E-19 7.28E-19 8.56E-19 2.73E-19 4.94E-19 1.59E-08
2.73E-07 9.33E-06
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6527E-01 -4.2839E-01
-3.8629E-01 -3.8629E-01 -3.0392E-01 -3.0392E-01 -2.9801E-01 8.3122E-02
9.7741E-02 9.7741E-02 1.4333E-01 1.4333E-01 1.6821E-01 1.8079E-01
1.9240E-01 1.9240E-01 2.7895E-01 2.8264E-01 2.8264E-01 3.7033E-01
3.7033E-01 4.4811E-01 4.4811E-01 4.8883E-01 5.4658E-01 5.4658E-01
5.4847E-01 7.7480E-01 8.3718E-01 8.3718E-01 8.7088E-01 8.9669E-01
9.5447E-01 9.5447E-01 9.9397E-01 9.9397E-01 1.0471E+00 1.0532E+00
1.0532E+00 1.0770E+00 1.1302E+00 1.2304E+00 1.2304E+00 1.3242E+00
1.3397E+00 1.3397E+00
prteigrs : nnsclo,ikpt= 40 1 max resid (incl. the buffer)= 9.33373E-06
Non-SCF case, kpt 2 ( 0.37500 0.12500 0.12500), residuals and eigenvalues=
4.57E-19 1.04E-19 1.65E-19 3.14E-19 4.95E-19 1.86E-19 6.03E-19 1.01E-19
2.64E-19 2.17E-19 6.16E-19 8.10E-19 1.89E-19 7.40E-19 4.56E-19 3.16E-19
2.40E-19 6.57E-19 2.31E-19 2.53E-19 2.70E-19 5.64E-19 4.86E-19 2.64E-19
2.01E-19 5.65E-19 8.00E-19 3.69E-19 5.26E-19 3.68E-19 7.51E-19 1.65E-19
4.03E-19 3.78E-19 8.14E-19 9.28E-19 7.63E-19 7.01E-19 6.67E-19 9.76E-20
6.38E-19 2.12E-19 3.34E-19 2.68E-19 9.35E-19 9.62E-19 6.44E-19 4.39E-15
8.64E-12 2.38E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 2 max resid (incl. the buffer)= 2.38027E-06
Non-SCF case, kpt 3 ( -0.37500 0.12500 0.12500), residuals and eigenvalues=
4.61E-19 2.73E-19 3.18E-19 2.83E-19 9.81E-19 2.16E-19 9.04E-19 1.50E-19
4.86E-19 4.59E-19 8.57E-19 6.02E-19 2.44E-19 2.35E-19 3.94E-19 6.53E-19
3.64E-19 9.82E-19 2.54E-19 1.05E-19 1.87E-19 2.71E-19 4.02E-19 2.05E-19
6.49E-19 5.46E-19 2.39E-19 2.28E-19 3.12E-19 7.71E-19 4.68E-19 1.77E-19
8.20E-19 1.32E-19 8.41E-19 8.22E-19 6.20E-19 2.49E-19 2.17E-19 3.51E-19
1.30E-19 2.64E-19 7.82E-19 5.55E-19 6.39E-19 9.78E-19 6.90E-19 6.12E-16
2.06E-12 1.07E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 3 max resid (incl. the buffer)= 1.07380E-06
Non-SCF case, kpt 4 ( -0.12500 0.12500 0.12500), residuals and eigenvalues=
2.23E-19 3.58E-19 1.61E-19 7.66E-19 1.62E-19 3.45E-19 8.14E-20 3.67E-19
1.50E-19 4.09E-19 1.11E-19 4.12E-19 3.06E-19 1.93E-19 4.40E-19 6.65E-19
4.76E-19 4.20E-19 2.88E-19 3.17E-19 8.93E-19 8.62E-19 7.57E-19 2.93E-19
7.51E-19 5.73E-19 7.43E-20 6.95E-19 6.48E-19 3.49E-19 1.04E-19 4.57E-19
7.51E-19 1.06E-19 6.92E-19 3.09E-19 2.82E-19 2.97E-19 6.37E-19 3.97E-19
6.43E-19 3.27E-19 1.17E-19 4.27E-19 6.23E-19 8.78E-19 7.91E-19 1.39E-08
1.15E-07 7.30E-05
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6527E-01 -4.2839E-01
-3.8629E-01 -3.8629E-01 -3.0392E-01 -3.0392E-01 -2.9801E-01 8.3122E-02
9.7741E-02 9.7741E-02 1.4333E-01 1.4333E-01 1.6821E-01 1.8079E-01
1.9240E-01 1.9240E-01 2.7895E-01 2.8264E-01 2.8264E-01 3.7033E-01
3.7033E-01 4.4811E-01 4.4811E-01 4.8883E-01 5.4658E-01 5.4658E-01
5.4847E-01 7.7480E-01 8.3718E-01 8.3718E-01 8.7088E-01 8.9669E-01
9.5447E-01 9.5447E-01 9.9397E-01 9.9397E-01 1.0471E+00 1.0532E+00
1.0532E+00 1.0770E+00 1.1302E+00 1.2304E+00 1.2304E+00 1.3242E+00
1.3397E+00 1.3401E+00
prteigrs : nnsclo,ikpt= 40 4 max resid (incl. the buffer)= 7.30168E-05
Non-SCF case, kpt 5 ( 0.12500 0.37500 0.12500), residuals and eigenvalues=
5.00E-19 5.92E-19 2.40E-19 3.36E-19 1.93E-19 2.47E-19 3.19E-19 5.99E-19
8.69E-19 5.33E-19 1.23E-19 7.90E-19 7.45E-19 4.24E-19 8.19E-19 2.85E-19
2.77E-19 5.54E-19 1.73E-19 5.05E-19 4.22E-19 7.67E-19 9.31E-19 5.93E-19
5.86E-19 8.60E-19 7.53E-19 9.11E-20 3.80E-19 7.63E-19 1.27E-19 4.69E-19
9.32E-19 1.52E-19 1.20E-19 5.61E-19 3.81E-19 1.51E-19 3.57E-19 4.30E-19
3.09E-19 3.95E-19 6.75E-19 2.25E-19 9.69E-19 5.58E-19 4.23E-19 4.10E-15
3.32E-11 1.24E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 5 max resid (incl. the buffer)= 1.23848E-06
Non-SCF case, kpt 6 ( 0.37500 0.37500 0.12500), residuals and eigenvalues=
2.70E-19 3.12E-19 1.57E-19 4.10E-19 2.62E-19 1.80E-19 9.81E-19 2.46E-19
9.22E-19 3.25E-19 1.99E-19 2.60E-19 9.61E-19 2.61E-19 1.29E-19 5.04E-19
6.90E-19 1.96E-19 2.25E-19 4.28E-19 4.00E-19 5.02E-19 3.54E-19 3.64E-19
1.67E-19 9.57E-19 4.08E-19 1.48E-19 5.88E-19 8.76E-19 7.49E-19 6.44E-19
3.17E-19 6.77E-19 2.41E-19 7.17E-19 1.50E-19 9.12E-19 3.10E-19 5.47E-19
2.85E-19 5.51E-19 7.57E-19 8.30E-19 3.24E-19 3.22E-19 1.81E-17 1.16E-13
4.20E-11 3.17E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 6 max resid (incl. the buffer)= 3.16750E-07
Non-SCF case, kpt 7 ( -0.37500 0.37500 0.12500), residuals and eigenvalues=
4.50E-19 3.10E-19 3.29E-19 5.96E-19 6.29E-19 1.11E-19 6.42E-19 8.35E-19
6.88E-19 5.34E-19 8.65E-19 5.65E-19 2.32E-19 2.49E-19 1.85E-19 3.84E-19
9.89E-19 9.14E-19 3.21E-19 4.05E-19 3.52E-19 8.64E-19 5.13E-19 4.60E-19
5.84E-19 1.87E-19 2.38E-19 4.15E-19 9.86E-20 1.78E-19 2.94E-19 9.86E-19
3.80E-19 2.44E-19 2.08E-19 1.77E-19 3.46E-19 8.07E-20 3.40E-19 8.51E-19
3.64E-19 3.95E-19 2.58E-19 8.72E-19 9.12E-19 5.75E-19 4.45E-17 2.99E-13
7.76E-12 3.88E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 7 max resid (incl. the buffer)= 3.88057E-07
Non-SCF case, kpt 8 ( -0.12500 0.37500 0.12500), residuals and eigenvalues=
9.02E-19 4.11E-19 3.10E-19 1.52E-19 2.09E-19 6.06E-19 2.67E-19 7.13E-19
3.16E-19 7.59E-19 4.97E-19 3.60E-19 2.52E-19 2.00E-19 3.58E-19 6.94E-19
2.10E-19 2.96E-19 1.41E-19 1.66E-19 2.15E-19 4.70E-19 2.33E-19 6.05E-19
3.51E-19 2.39E-19 1.91E-19 1.97E-19 2.10E-19 3.80E-19 3.28E-19 1.01E-19
9.94E-19 2.15E-19 2.45E-19 2.22E-19 6.51E-19 1.66E-19 2.67E-19 5.28E-19
9.12E-19 8.96E-19 5.32E-19 9.18E-19 3.83E-19 5.08E-19 2.92E-19 1.11E-15
2.17E-11 2.81E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 8 max resid (incl. the buffer)= 2.80678E-06
Non-SCF case, kpt 9 ( 0.12500 -0.37500 0.12500), residuals and eigenvalues=
2.36E-19 2.82E-19 4.20E-19 4.07E-19 4.80E-19 4.90E-19 1.13E-19 5.50E-19
7.94E-19 6.55E-19 4.65E-19 1.81E-19 2.77E-19 5.02E-19 7.65E-19 5.16E-19
4.60E-19 5.43E-19 3.50E-19 6.43E-19 5.21E-19 4.23E-19 1.96E-19 2.33E-19
7.28E-19 2.61E-19 3.73E-19 8.41E-20 3.46E-19 2.07E-19 6.20E-19 1.39E-19
3.58E-19 7.37E-20 7.15E-19 6.21E-19 3.30E-19 9.63E-19 3.32E-19 2.86E-19
3.63E-19 5.41E-19 8.68E-19 4.28E-19 6.49E-19 3.61E-19 9.61E-19 4.98E-15
4.82E-11 2.87E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 9 max resid (incl. the buffer)= 2.87205E-06
Non-SCF case, kpt 10 ( 0.37500 -0.37500 0.12500), residuals and eigenvalues=
7.47E-19 5.40E-19 6.82E-19 1.79E-19 2.41E-19 3.05E-19 5.06E-19 9.33E-20
3.09E-19 5.65E-19 5.25E-19 1.79E-19 7.78E-19 4.35E-19 4.38E-19 2.19E-19
4.76E-19 5.54E-19 4.68E-19 2.64E-19 8.35E-19 2.41E-19 6.23E-19 4.82E-19
3.18E-19 4.49E-19 3.61E-19 2.01E-19 3.34E-19 1.83E-19 4.66E-19 3.16E-19
7.75E-19 6.15E-19 1.18E-19 2.14E-19 5.88E-19 5.12E-19 2.12E-19 9.27E-19
7.38E-19 5.45E-19 1.46E-19 4.29E-19 7.41E-19 3.53E-19 1.51E-16 8.55E-13
1.27E-10 8.42E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 10 max resid (incl. the buffer)= 8.42422E-07
Non-SCF case, kpt 11 ( -0.37500 -0.37500 0.12500), residuals and eigenvalues=
5.40E-19 1.95E-19 1.73E-19 2.21E-19 6.31E-19 8.71E-20 2.19E-19 2.35E-19
1.48E-19 5.29E-19 5.86E-19 5.86E-19 1.81E-19 2.22E-19 1.93E-19 1.58E-19
2.45E-19 2.50E-19 6.19E-19 1.78E-19 4.91E-19 3.59E-19 2.45E-19 5.52E-19
3.01E-19 4.41E-19 4.00E-19 2.24E-19 2.95E-19 5.82E-19 5.87E-19 5.51E-19
3.33E-19 1.16E-19 6.48E-19 1.42E-19 4.25E-19 2.95E-19 6.18E-19 2.47E-19
5.11E-19 2.94E-19 3.94E-19 6.02E-19 7.79E-19 4.53E-19 7.38E-17 4.83E-13
4.75E-11 2.78E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 11 max resid (incl. the buffer)= 2.77911E-07
Non-SCF case, kpt 12 ( -0.12500 -0.37500 0.12500), residuals and eigenvalues=
4.28E-19 9.21E-19 9.22E-19 7.01E-19 9.58E-19 9.73E-19 4.07E-19 5.07E-19
3.73E-19 1.05E-19 1.73E-19 4.60E-19 3.42E-19 9.21E-19 9.00E-19 6.49E-20
3.13E-19 2.70E-19 2.19E-19 7.57E-19 1.67E-19 9.11E-20 1.31E-19 6.83E-20
1.76E-19 9.01E-20 2.08E-19 3.74E-19 2.86E-19 1.11E-19 1.59E-19 8.13E-20
5.61E-19 2.17E-19 8.72E-19 4.18E-19 3.95E-19 2.52E-19 3.60E-19 2.76E-19
5.12E-19 2.43E-19 3.74E-19 2.08E-19 8.72E-19 6.24E-19 7.96E-19 6.41E-15
3.20E-11 1.10E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 12 max resid (incl. the buffer)= 1.10303E-06
Non-SCF case, kpt 13 ( 0.12500 -0.12500 0.12500), residuals and eigenvalues=
5.00E-19 8.44E-20 4.16E-19 2.39E-19 4.05E-19 3.82E-19 2.57E-19 8.08E-19
6.68E-19 2.20E-19 1.45E-19 7.10E-19 2.33E-19 1.16E-19 1.71E-19 1.40E-19
2.32E-19 2.69E-19 1.74E-19 2.34E-19 8.01E-19 6.62E-19 4.80E-19 8.58E-19
7.75E-19 2.94E-19 3.67E-19 4.30E-19 7.22E-19 2.49E-19 7.44E-19 2.41E-19
4.63E-19 2.68E-19 7.84E-19 1.75E-19 7.82E-19 2.29E-19 2.55E-19 1.39E-19
4.75E-19 3.65E-19 6.18E-19 6.64E-19 5.54E-19 3.97E-19 3.97E-19 4.12E-08
6.87E-08 1.32E-04
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6527E-01 -4.2839E-01
-3.8629E-01 -3.8629E-01 -3.0392E-01 -3.0392E-01 -2.9801E-01 8.3122E-02
9.7741E-02 9.7741E-02 1.4333E-01 1.4333E-01 1.6821E-01 1.8079E-01
1.9240E-01 1.9240E-01 2.7895E-01 2.8264E-01 2.8264E-01 3.7033E-01
3.7033E-01 4.4811E-01 4.4811E-01 4.8883E-01 5.4658E-01 5.4658E-01
5.4847E-01 7.7480E-01 8.3718E-01 8.3718E-01 8.7088E-01 8.9669E-01
9.5447E-01 9.5447E-01 9.9397E-01 9.9397E-01 1.0471E+00 1.0532E+00
1.0532E+00 1.0770E+00 1.1302E+00 1.2304E+00 1.2304E+00 1.3242E+00
1.3397E+00 1.3402E+00
prteigrs : nnsclo,ikpt= 40 13 max resid (incl. the buffer)= 1.32025E-04
Non-SCF case, kpt 14 ( 0.37500 -0.12500 0.12500), residuals and eigenvalues=
2.87E-19 9.68E-19 1.78E-19 3.27E-19 2.05E-19 8.91E-20 3.86E-19 5.93E-19
3.24E-19 4.91E-19 5.00E-19 5.75E-19 1.90E-19 4.09E-19 9.74E-19 5.55E-19
8.54E-19 8.44E-19 4.43E-19 9.60E-19 7.38E-19 5.21E-19 3.35E-19 6.36E-19
2.26E-19 7.03E-19 4.91E-19 3.23E-19 2.09E-19 3.21E-19 3.18E-19 1.75E-19
8.69E-19 1.40E-19 9.64E-19 1.47E-19 3.46E-19 7.74E-19 2.28E-19 5.35E-19
1.70E-19 2.67E-19 5.11E-19 2.72E-19 7.02E-19 5.29E-19 5.72E-19 1.60E-15
2.01E-11 1.42E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 14 max resid (incl. the buffer)= 1.41655E-06
Non-SCF case, kpt 15 ( -0.37500 -0.12500 0.12500), residuals and eigenvalues=
3.62E-19 8.52E-19 2.73E-19 9.41E-19 4.82E-19 8.84E-19 2.86E-19 1.79E-19
3.85E-19 5.26E-19 8.44E-19 4.45E-19 8.08E-19 5.18E-19 5.15E-19 6.59E-19
4.80E-19 7.70E-19 3.13E-19 3.04E-19 3.51E-19 7.48E-19 3.19E-19 1.98E-19
3.25E-19 3.87E-20 5.69E-19 6.52E-19 2.53E-19 2.32E-19 9.20E-19 2.11E-19
6.13E-19 3.72E-19 6.72E-19 1.28E-19 3.17E-19 1.01E-19 5.63E-19 4.24E-19
1.36E-19 6.63E-19 8.30E-19 1.73E-19 6.14E-19 4.83E-19 7.74E-19 1.23E-15
5.01E-11 3.39E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 15 max resid (incl. the buffer)= 3.38712E-06
Non-SCF case, kpt 16 ( -0.12500 -0.12500 0.12500), residuals and eigenvalues=
2.33E-19 1.05E-19 3.08E-19 6.63E-19 2.30E-19 1.21E-19 2.34E-19 3.16E-19
5.23E-19 8.46E-19 5.22E-19 8.48E-19 8.68E-19 3.35E-19 2.02E-19 2.39E-19
9.36E-19 8.65E-19 8.75E-19 1.83E-19 5.07E-19 3.88E-19 7.84E-19 3.07E-19
4.04E-19 1.50E-19 6.66E-19 1.59E-19 9.66E-19 3.75E-19 1.52E-19 3.00E-19
3.19E-19 4.84E-19 4.32E-19 3.15E-19 3.57E-19 3.45E-19 6.27E-19 9.86E-19
7.21E-19 7.03E-19 8.74E-19 2.30E-19 6.90E-19 7.06E-19 5.17E-19 1.63E-08
1.11E-06 2.28E-06
-2.1011E+00 -1.1520E+00 -1.1520E+00 -1.1520E+00 -9.6527E-01 -4.2839E-01
-3.8629E-01 -3.8629E-01 -3.0392E-01 -3.0392E-01 -2.9801E-01 8.3122E-02
9.7741E-02 9.7741E-02 1.4333E-01 1.4333E-01 1.6821E-01 1.8079E-01
1.9240E-01 1.9240E-01 2.7895E-01 2.8264E-01 2.8264E-01 3.7033E-01
3.7033E-01 4.4811E-01 4.4811E-01 4.8883E-01 5.4658E-01 5.4658E-01
5.4847E-01 7.7480E-01 8.3718E-01 8.3718E-01 8.7088E-01 8.9669E-01
9.5447E-01 9.5447E-01 9.9397E-01 9.9397E-01 1.0471E+00 1.0532E+00
1.0532E+00 1.0770E+00 1.1302E+00 1.2304E+00 1.2304E+00 1.3242E+00
1.3397E+00 1.3397E+00
prteigrs : nnsclo,ikpt= 40 16 max resid (incl. the buffer)= 2.27924E-06
Non-SCF case, kpt 17 ( 0.12500 0.12500 0.37500), residuals and eigenvalues=
4.80E-19 7.06E-19 8.23E-19 4.83E-19 4.08E-19 8.98E-19 2.10E-19 2.07E-19
7.20E-19 3.14E-19 1.04E-19 1.54E-19 2.93E-19 7.55E-19 1.45E-19 1.66E-19
1.65E-19 2.60E-19 1.07E-19 1.08E-19 4.70E-19 5.25E-19 4.92E-19 1.87E-19
1.62E-19 2.56E-19 7.17E-19 3.71E-19 1.75E-19 2.14E-19 2.38E-19 3.12E-19
4.72E-19 4.01E-19 1.38E-19 3.74E-19 4.52E-19 7.13E-19 5.72E-19 2.55E-19
1.13E-19 3.67E-19 6.99E-19 5.35E-19 4.12E-19 6.96E-19 4.85E-19 1.61E-15
3.31E-11 5.90E-07
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 17 max resid (incl. the buffer)= 5.89679E-07
Non-SCF case, kpt 18 ( 0.37500 0.12500 0.37500), residuals and eigenvalues=
4.51E-19 6.32E-19 8.16E-19 5.46E-19 6.44E-19 9.43E-19 1.01E-19 1.77E-19
7.59E-19 5.08E-19 3.89E-19 9.85E-19 1.75E-19 2.03E-19 3.01E-19 5.09E-19
8.46E-19 4.48E-19 8.99E-19 5.28E-19 2.10E-19 8.99E-19 2.77E-19 6.13E-19
8.42E-19 3.31E-19 3.13E-19 2.35E-19 3.01E-19 3.97E-19 1.14E-19 8.03E-19
6.18E-20 2.24E-19 7.06E-19 3.98E-19 3.52E-19 1.06E-19 1.36E-19 9.32E-19
5.46E-19 8.86E-19 8.66E-19 8.61E-19 2.61E-19 8.05E-19 4.81E-17 1.40E-12
6.36E-11 1.67E-06
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 18 max resid (incl. the buffer)= 1.67181E-06
Non-SCF case, kpt 19 ( -0.37500 0.12500 0.37500), residuals and eigenvalues=
2.14E-19 8.47E-19 2.40E-19 2.64E-19 1.84E-19 3.93E-19 7.48E-19 1.19E-19
2.13E-19 7.76E-19 2.82E-19 3.43E-19 7.51E-19 4.14E-19 8.56E-19 3.19E-19
9.51E-19 3.05E-19 6.31E-19 4.19E-19 5.40E-19 5.19E-19 9.37E-19 7.16E-19
5.66E-19 6.21E-19 2.55E-19 4.31E-19 3.00E-19 2.02E-19 1.79E-19 4.66E-19
4.03E-19 1.28E-19 2.55E-19 7.96E-19 8.41E-19 5.56E-19 1.74E-19 2.55E-19
2.38E-19 5.73E-19 2.94E-19 3.99E-19 5.38E-19 4.06E-19 3.54E-18 1.05E-13
1.71E-11 1.87E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 19 max resid (incl. the buffer)= 1.87126E-07
Non-SCF case, kpt 20 ( -0.12500 0.12500 0.37500), residuals and eigenvalues=
1.98E-19 3.66E-19 5.36E-19 6.77E-19 3.15E-19 5.56E-19 6.39E-19 3.40E-19
4.26E-19 3.16E-19 3.76E-19 3.92E-19 6.44E-19 2.84E-19 2.99E-19 2.76E-19
5.20E-19 2.67E-19 7.33E-19 8.33E-19 7.72E-19 2.50E-19 6.62E-19 7.92E-19
9.97E-19 3.23E-19 9.81E-19 2.31E-19 2.97E-19 8.33E-19 3.24E-19 4.36E-19
4.39E-19 8.04E-19 1.50E-19 3.83E-19 9.34E-19 1.00E-19 9.27E-19 6.95E-19
7.79E-19 9.11E-19 8.74E-19 7.34E-19 3.94E-19 6.62E-19 9.28E-19 1.95E-14
1.29E-11 4.42E-06
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3680E+00
prteigrs : nnsclo,ikpt= 40 20 max resid (incl. the buffer)= 4.41511E-06
Non-SCF case, kpt 21 ( 0.12500 0.37500 0.37500), residuals and eigenvalues=
9.74E-19 4.04E-19 2.50E-19 4.52E-19 3.71E-19 9.05E-19 3.72E-19 9.85E-19
1.05E-19 5.08E-19 8.56E-19 8.55E-20 3.05E-19 6.94E-19 1.26E-19 4.71E-19
2.32E-19 8.46E-19 2.23E-19 4.45E-19 1.38E-19 3.47E-19 5.75E-20 7.22E-20
1.52E-19 6.01E-19 6.72E-19 4.55E-19 6.05E-19 2.83E-19 4.37E-20 9.97E-19
2.06E-19 1.97E-19 2.34E-19 5.86E-19 6.39E-19 8.53E-19 3.45E-19 4.99E-19
4.52E-19 5.16E-19 7.12E-19 4.28E-19 8.63E-19 4.60E-19 2.71E-16 2.09E-13
2.63E-11 1.99E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 21 max resid (incl. the buffer)= 1.99033E-07
Non-SCF case, kpt 22 ( 0.37500 0.37500 0.37500), residuals and eigenvalues=
3.13E-19 4.87E-19 5.01E-19 5.58E-19 7.63E-20 8.29E-19 8.97E-19 1.88E-19
9.05E-19 8.75E-19 5.73E-19 7.91E-19 9.64E-19 4.61E-19 1.72E-19 7.70E-19
2.22E-19 2.81E-19 1.11E-19 1.60E-19 2.81E-19 5.32E-19 9.01E-19 1.87E-19
3.44E-19 9.01E-19 9.99E-19 1.97E-19 8.97E-19 2.26E-19 7.45E-19 4.21E-19
2.52E-19 7.02E-19 3.94E-19 2.92E-19 8.76E-19 1.87E-19 4.90E-19 2.60E-19
3.70E-19 8.54E-19 9.16E-19 3.41E-19 8.53E-19 6.54E-19 1.06E-17 7.76E-12
6.51E-09 3.61E-08
-2.1011E+00 -1.1529E+00 -1.1529E+00 -1.1529E+00 -9.6315E-01 -3.9555E-01
-3.8172E-01 -3.8172E-01 -3.1236E-01 -3.1236E-01 -3.0264E-01 4.0994E-02
6.4737E-02 6.4737E-02 7.0916E-02 8.1931E-02 8.1931E-02 2.0575E-01
2.0575E-01 2.1479E-01 3.3995E-01 3.4129E-01 3.4129E-01 4.7363E-01
4.7363E-01 5.0361E-01 5.0968E-01 5.0968E-01 5.7491E-01 5.7491E-01
6.2817E-01 7.3342E-01 7.6942E-01 7.6942E-01 8.1084E-01 8.5761E-01
8.7131E-01 8.7131E-01 9.3672E-01 9.3672E-01 9.7645E-01 1.0813E+00
1.1218E+00 1.1218E+00 1.1835E+00 1.1835E+00 1.2287E+00 1.2752E+00
1.3192E+00 1.3192E+00
prteigrs : nnsclo,ikpt= 40 22 max resid (incl. the buffer)= 3.60702E-08
Non-SCF case, kpt 23 ( -0.37500 0.37500 0.37500), residuals and eigenvalues=
5.51E-19 4.41E-19 2.54E-19 5.61E-19 7.08E-19 2.59E-19 8.21E-19 7.87E-19
1.30E-19 2.52E-19 1.10E-19 9.23E-19 4.87E-19 2.29E-19 8.34E-20 5.22E-19
1.18E-19 5.99E-19 1.88E-19 5.91E-19 1.24E-19 6.66E-19 1.38E-19 7.19E-20
2.68E-19 1.13E-19 8.37E-20 7.88E-19 2.81E-19 5.85E-19 2.08E-19 2.33E-19
5.05E-19 5.23E-19 4.13E-19 1.91E-19 1.63E-19 2.07E-19 4.14E-19 7.39E-19
6.60E-19 5.58E-19 6.39E-19 8.01E-19 4.61E-19 4.52E-19 5.74E-16 4.26E-12
1.54E-08 9.39E-08
-2.1011E+00 -1.1529E+00 -1.1529E+00 -1.1529E+00 -9.6315E-01 -3.9555E-01
-3.8172E-01 -3.8172E-01 -3.1236E-01 -3.1236E-01 -3.0264E-01 4.0994E-02
6.4737E-02 6.4737E-02 7.0916E-02 8.1931E-02 8.1931E-02 2.0575E-01
2.0575E-01 2.1479E-01 3.3995E-01 3.4129E-01 3.4129E-01 4.7363E-01
4.7363E-01 5.0361E-01 5.0968E-01 5.0968E-01 5.7491E-01 5.7491E-01
6.2817E-01 7.3342E-01 7.6942E-01 7.6942E-01 8.1084E-01 8.5761E-01
8.7131E-01 8.7131E-01 9.3672E-01 9.3672E-01 9.7645E-01 1.0813E+00
1.1218E+00 1.1218E+00 1.1835E+00 1.1835E+00 1.2287E+00 1.2752E+00
1.3192E+00 1.3192E+00
prteigrs : nnsclo,ikpt= 40 23 max resid (incl. the buffer)= 9.38771E-08
Non-SCF case, kpt 24 ( -0.12500 0.37500 0.37500), residuals and eigenvalues=
2.88E-19 8.70E-19 6.98E-19 9.10E-20 2.11E-19 2.24E-19 3.53E-19 9.55E-19
1.73E-19 6.10E-19 2.53E-19 7.87E-19 2.13E-19 1.80E-19 4.73E-19 4.95E-19
1.93E-19 5.30E-19 1.72E-19 1.52E-19 2.73E-19 8.66E-19 5.74E-19 3.97E-19
3.28E-19 4.33E-19 5.11E-19 3.22E-19 3.70E-19 5.82E-19 8.17E-19 1.41E-19
3.52E-19 6.17E-19 3.37E-19 8.25E-19 6.20E-19 3.24E-19 2.36E-19 1.02E-19
3.02E-19 6.65E-19 9.28E-19 3.91E-19 3.40E-19 7.41E-19 2.30E-17 1.14E-13
3.20E-11 2.28E-06
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 24 max resid (incl. the buffer)= 2.28225E-06
Non-SCF case, kpt 25 ( 0.12500 -0.37500 0.37500), residuals and eigenvalues=
5.75E-19 3.96E-19 6.21E-19 2.84E-19 6.49E-19 9.74E-19 4.55E-19 1.48E-19
9.74E-19 4.88E-19 6.33E-19 3.68E-19 2.34E-19 2.35E-19 6.01E-19 1.92E-19
2.44E-19 2.68E-19 8.15E-19 8.71E-19 6.00E-19 2.46E-19 2.68E-19 4.44E-19
5.68E-19 4.31E-20 2.84E-19 4.65E-19 4.25E-19 5.65E-19 4.19E-19 7.28E-19
5.95E-19 8.00E-19 9.26E-19 9.52E-19 5.27E-19 1.65E-19 1.70E-19 9.12E-19
2.87E-19 4.28E-19 2.43E-19 3.47E-19 1.95E-19 3.61E-19 9.97E-18 9.12E-14
4.34E-11 1.64E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 25 max resid (incl. the buffer)= 1.64258E-07
Non-SCF case, kpt 26 ( 0.37500 -0.37500 0.37500), residuals and eigenvalues=
5.35E-19 5.73E-19 9.75E-19 5.41E-19 1.75E-19 2.83E-19 9.09E-19 9.29E-19
6.19E-19 3.23E-19 3.07E-19 7.52E-19 4.14E-19 9.92E-19 3.36E-19 3.38E-19
4.25E-19 6.95E-19 7.59E-19 3.14E-19 6.61E-19 7.39E-19 3.46E-19 8.26E-19
6.83E-19 1.60E-19 6.29E-19 2.37E-19 5.46E-19 3.89E-19 2.23E-19 1.20E-19
4.54E-19 2.39E-19 3.42E-19 7.73E-19 8.97E-19 3.98E-19 1.86E-19 4.50E-19
8.06E-19 5.45E-19 9.33E-19 4.89E-19 7.43E-19 3.99E-19 1.16E-15 3.12E-11
2.74E-07 1.62E-06
-2.1011E+00 -1.1529E+00 -1.1529E+00 -1.1529E+00 -9.6315E-01 -3.9555E-01
-3.8172E-01 -3.8172E-01 -3.1236E-01 -3.1236E-01 -3.0264E-01 4.0994E-02
6.4737E-02 6.4737E-02 7.0916E-02 8.1931E-02 8.1931E-02 2.0575E-01
2.0575E-01 2.1479E-01 3.3995E-01 3.4129E-01 3.4129E-01 4.7363E-01
4.7363E-01 5.0361E-01 5.0968E-01 5.0968E-01 5.7491E-01 5.7491E-01
6.2817E-01 7.3342E-01 7.6942E-01 7.6942E-01 8.1084E-01 8.5761E-01
8.7131E-01 8.7131E-01 9.3672E-01 9.3672E-01 9.7645E-01 1.0813E+00
1.1218E+00 1.1218E+00 1.1835E+00 1.1835E+00 1.2287E+00 1.2752E+00
1.3192E+00 1.3192E+00
prteigrs : nnsclo,ikpt= 40 26 max resid (incl. the buffer)= 1.61905E-06
Non-SCF case, kpt 27 ( -0.37500 -0.37500 0.37500), residuals and eigenvalues=
4.44E-19 4.22E-19 4.58E-19 9.56E-19 2.40E-19 9.00E-19 1.03E-19 1.47E-19
4.61E-19 2.13E-19 2.34E-19 1.44E-19 4.49E-19 1.53E-19 9.95E-19 1.69E-19
4.83E-19 2.57E-19 7.68E-19 8.35E-19 6.23E-19 2.76E-19 1.99E-19 9.76E-19
3.21E-19 8.59E-19 3.11E-19 7.88E-19 3.94E-19 9.99E-19 7.47E-19 4.75E-19
5.76E-19 9.25E-19 5.35E-19 1.78E-19 9.62E-19 8.38E-19 9.01E-19 1.19E-19
5.16E-19 8.45E-19 5.19E-19 6.69E-19 5.32E-19 5.90E-19 6.75E-17 4.04E-12
3.09E-08 5.08E-08
-2.1011E+00 -1.1529E+00 -1.1529E+00 -1.1529E+00 -9.6315E-01 -3.9555E-01
-3.8172E-01 -3.8172E-01 -3.1236E-01 -3.1236E-01 -3.0264E-01 4.0994E-02
6.4737E-02 6.4737E-02 7.0916E-02 8.1931E-02 8.1931E-02 2.0575E-01
2.0575E-01 2.1479E-01 3.3995E-01 3.4129E-01 3.4129E-01 4.7363E-01
4.7363E-01 5.0361E-01 5.0968E-01 5.0968E-01 5.7491E-01 5.7491E-01
6.2817E-01 7.3342E-01 7.6942E-01 7.6942E-01 8.1084E-01 8.5761E-01
8.7131E-01 8.7131E-01 9.3672E-01 9.3672E-01 9.7645E-01 1.0813E+00
1.1218E+00 1.1218E+00 1.1835E+00 1.1835E+00 1.2287E+00 1.2752E+00
1.3192E+00 1.3192E+00
prteigrs : nnsclo,ikpt= 40 27 max resid (incl. the buffer)= 5.08322E-08
Non-SCF case, kpt 28 ( -0.12500 -0.37500 0.37500), residuals and eigenvalues=
1.91E-19 3.22E-19 2.09E-19 4.62E-19 8.17E-19 5.19E-19 1.33E-19 2.59E-19
5.23E-19 3.60E-19 7.01E-19 1.85E-19 3.32E-19 2.32E-19 1.95E-19 2.47E-19
1.90E-19 5.35E-19 2.90E-19 4.70E-19 2.18E-19 3.26E-19 2.10E-19 3.52E-19
3.59E-19 6.36E-19 2.47E-19 5.98E-19 7.45E-19 2.46E-19 8.88E-19 7.07E-19
9.66E-20 7.77E-19 1.90E-19 2.29E-19 4.36E-19 2.58E-19 4.39E-19 5.59E-19
1.81E-19 5.52E-19 6.61E-19 4.13E-19 6.90E-19 3.24E-19 3.50E-19 4.07E-15
4.04E-12 1.60E-08
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 28 max resid (incl. the buffer)= 1.60153E-08
Non-SCF case, kpt 29 ( 0.12500 -0.12500 0.37500), residuals and eigenvalues=
2.63E-19 2.57E-19 2.25E-19 3.67E-19 3.31E-19 6.51E-19 4.43E-19 4.24E-19
9.08E-19 5.20E-19 2.56E-19 4.26E-19 1.72E-19 2.23E-19 3.59E-19 2.31E-19
4.02E-19 7.25E-19 3.18E-19 2.46E-19 8.03E-20 1.05E-19 1.96E-19 5.84E-19
1.09E-19 1.52E-19 7.49E-20 7.79E-19 5.54E-19 1.67E-19 3.20E-19 6.96E-20
7.85E-19 6.99E-20 2.60E-19 2.53E-19 6.18E-19 8.48E-19 7.22E-19 2.35E-19
5.14E-19 4.06E-19 8.43E-19 3.00E-19 6.84E-19 8.54E-19 3.93E-19 3.31E-14
1.11E-10 1.97E-05
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3681E+00
prteigrs : nnsclo,ikpt= 40 29 max resid (incl. the buffer)= 1.97194E-05
Non-SCF case, kpt 30 ( 0.37500 -0.12500 0.37500), residuals and eigenvalues=
1.40E-19 1.62E-19 3.33E-19 3.11E-19 1.93E-19 5.21E-19 3.27E-19 5.09E-19
7.25E-19 1.29E-19 5.00E-19 7.81E-19 4.21E-19 6.06E-19 8.66E-19 8.82E-19
8.62E-19 4.16E-19 1.04E-19 7.08E-19 5.08E-19 6.26E-19 8.10E-20 2.08E-19
1.54E-19 3.41E-19 2.64E-19 6.62E-19 8.28E-20 8.49E-20 6.05E-19 8.75E-19
5.44E-19 6.80E-19 6.26E-19 7.69E-19 8.73E-19 3.56E-19 5.30E-19 3.45E-19
3.34E-19 1.99E-19 6.22E-19 5.07E-19 2.53E-19 9.92E-19 8.86E-17 1.88E-12
1.89E-10 6.20E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 30 max resid (incl. the buffer)= 6.19856E-07
Non-SCF case, kpt 31 ( -0.37500 -0.12500 0.37500), residuals and eigenvalues=
9.73E-19 7.86E-20 8.41E-19 7.19E-20 3.65E-19 5.80E-19 7.50E-19 6.99E-19
5.74E-19 4.16E-19 5.25E-19 1.63E-19 7.60E-19 4.34E-19 2.91E-19 2.94E-19
6.57E-19 1.48E-19 6.17E-19 4.64E-19 2.53E-19 3.11E-19 6.18E-19 1.99E-19
2.66E-19 3.80E-19 5.94E-19 2.87E-19 8.40E-19 5.05E-19 2.39E-19 4.23E-19
6.20E-19 2.81E-19 1.53E-19 5.16E-19 1.10E-19 2.47E-19 2.59E-19 4.31E-19
3.62E-19 6.84E-19 5.72E-19 5.45E-19 7.85E-19 9.07E-19 3.76E-17 1.80E-13
4.52E-11 1.99E-07
-2.1011E+00 -1.1530E+00 -1.1530E+00 -1.1519E+00 -9.6379E-01 -4.1229E-01
-3.9234E-01 -3.8377E-01 -3.0502E-01 -2.9663E-01 -2.9221E-01 4.4643E-02
5.7329E-02 6.4187E-02 9.6354E-02 1.0366E-01 1.2900E-01 1.6942E-01
1.7458E-01 2.1048E-01 3.2281E-01 3.2493E-01 3.3482E-01 3.9654E-01
4.7630E-01 5.1702E-01 5.3187E-01 5.4845E-01 5.5798E-01 5.8152E-01
6.3531E-01 7.2093E-01 7.3089E-01 7.8618E-01 8.0281E-01 8.0825E-01
8.3542E-01 8.8848E-01 9.9725E-01 1.0124E+00 1.0215E+00 1.0843E+00
1.1098E+00 1.1403E+00 1.1432E+00 1.1756E+00 1.2017E+00 1.2605E+00
1.2867E+00 1.3285E+00
prteigrs : nnsclo,ikpt= 40 31 max resid (incl. the buffer)= 1.98639E-07
Non-SCF case, kpt 32 ( -0.12500 -0.12500 0.37500), residuals and eigenvalues=
4.85E-19 2.11E-19 2.28E-19 6.96E-19 3.63E-19 1.85E-19 6.04E-19 8.70E-19
2.76E-19 2.36E-19 1.46E-19 4.85E-19 2.76E-19 3.93E-19 6.68E-19 8.55E-20
1.60E-19 3.23E-19 9.37E-19 8.48E-19 6.84E-19 9.02E-19 6.32E-19 2.15E-19
5.11E-19 8.53E-20 5.85E-19 2.22E-19 5.25E-19 3.52E-19 2.50E-19 1.92E-19
1.33E-19 2.08E-19 1.05E-19 1.45E-19 6.78E-19 1.30E-19 8.84E-20 2.18E-19
8.51E-19 3.51E-19 3.06E-19 2.80E-19 1.70E-19 4.68E-19 9.56E-19 9.23E-15
2.74E-10 4.30E-05
-2.1011E+00 -1.1530E+00 -1.1520E+00 -1.1520E+00 -9.6445E-01 -4.2870E-01
-3.8534E-01 -3.8330E-01 -3.0544E-01 -2.9908E-01 -2.8841E-01 5.3393E-02
8.6036E-02 9.8739E-02 1.0182E-01 1.1042E-01 1.5414E-01 1.7033E-01
1.7292E-01 1.8159E-01 2.8401E-01 3.2178E-01 3.2252E-01 3.6985E-01
4.3097E-01 4.9438E-01 5.0117E-01 5.3810E-01 5.4990E-01 5.6693E-01
6.0100E-01 7.2281E-01 7.8098E-01 8.1285E-01 8.4309E-01 8.4379E-01
9.2950E-01 9.3668E-01 9.5547E-01 9.8796E-01 9.8845E-01 1.0581E+00
1.0857E+00 1.1107E+00 1.1548E+00 1.1835E+00 1.1874E+00 1.2522E+00
1.3111E+00 1.3681E+00
prteigrs : nnsclo,ikpt= 40 32 max resid (incl. the buffer)= 4.30336E-05
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.28156106
2 2.20670 7.30899763
3 1.41465 4.59018627
4 1.41465 4.59018624
5 1.41465 4.59018624
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 5.992978802990185
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372
0.00000 0.00000 0.87372 0.00000 0.00000 0.11627 0.00000 0.00000
0.00000 0.00000 0.00000 0.88079 0.00000 0.00000 0.08201 0.00000
0.00000 0.00000 0.00000 0.00000 0.87372 0.00000 0.00000 0.11627
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94313 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96637 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94313 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY
0.70711 0.00000 0.00000 -0.00000 0.00000 0.05936 0.00000 0.00000 0.00000 0.00000
0.00000 0.70711 0.00000 -0.00000 0.00000 0.00000 0.05936 0.00000 0.00000 0.00000
0.00000 0.00000 0.82648 0.00000 0.00000 0.00000 0.00000 0.16598 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.70711 0.00000 0.00000 0.00000 0.00000 0.05936 0.00000
0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 0.00000 0.00000 0.00000 0.16598
0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000 0.00000 0.00000 0.00000
0.00000 0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000 0.00000 0.00000
0.00000 0.00000 0.16598 0.00000 0.00000 0.00000 0.00000 0.03840 0.00000 0.00000
0.00000 0.00000 0.00000 0.05936 0.00000 0.00000 0.00000 0.00000 0.01041 0.00000
0.00000 0.00000 0.00000 0.00000 0.16598 0.00000 0.00000 0.00000 0.00000 0.03840
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
(This is PAW atomic orbital occupations)
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
== Occupation matrix for correlated orbitals:
Up component only...
0.22002 0.00000 0.00000 -0.00000 0.00000
0.00000 0.22002 0.00000 -0.00000 0.00000
0.00000 0.00000 0.20950 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.22002 0.00000
0.00000 0.00000 0.00000 0.00000 0.20950
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
outkss: Not allowed options found !
Program does not stop but _KSS file will not be created...
outkss: see the log file for more information.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.477E-08; max= 13.203E-05
0.1250 0.1250 0.1250 1 9.33373E-06 kpt; spin; max resid(k); each band:
2.06E-19 1.40E-19 8.26E-19 8.35E-19 1.46E-19 2.85E-19 9.35E-19 6.78E-19
2.96E-19 4.30E-19 2.18E-19 2.60E-19 2.03E-19 2.41E-19 6.71E-19 3.92E-19
9.55E-19 1.88E-19 2.13E-19 2.30E-19 4.16E-19 7.71E-19 8.11E-19 5.28E-19
8.70E-19 4.11E-19 1.49E-19 9.86E-19 2.34E-19 7.75E-19 3.44E-19 7.43E-19
7.57E-19 2.71E-19 5.57E-19 1.25E-19 8.00E-19 2.29E-19 1.14E-19 3.65E-19
6.58E-19 3.55E-19 7.23E-19 7.28E-19 8.56E-19 2.73E-19 4.94E-19 1.59E-08
2.73E-07 9.33E-06
0.3750 0.1250 0.1250 1 2.38027E-06 kpt; spin; max resid(k); each band:
4.57E-19 1.04E-19 1.65E-19 3.14E-19 4.95E-19 1.86E-19 6.03E-19 1.01E-19
2.64E-19 2.17E-19 6.16E-19 8.10E-19 1.89E-19 7.40E-19 4.56E-19 3.16E-19
2.40E-19 6.57E-19 2.31E-19 2.53E-19 2.70E-19 5.64E-19 4.86E-19 2.64E-19
2.01E-19 5.65E-19 8.00E-19 3.69E-19 5.26E-19 3.68E-19 7.51E-19 1.65E-19
4.03E-19 3.78E-19 8.14E-19 9.28E-19 7.63E-19 7.01E-19 6.67E-19 9.76E-20
6.38E-19 2.12E-19 3.34E-19 2.68E-19 9.35E-19 9.62E-19 6.44E-19 4.39E-15
8.64E-12 2.38E-06
-0.3750 0.1250 0.1250 1 1.07380E-06 kpt; spin; max resid(k); each band:
4.61E-19 2.73E-19 3.18E-19 2.83E-19 9.81E-19 2.16E-19 9.04E-19 1.50E-19
4.86E-19 4.59E-19 8.57E-19 6.02E-19 2.44E-19 2.35E-19 3.94E-19 6.53E-19
3.64E-19 9.82E-19 2.54E-19 1.05E-19 1.87E-19 2.71E-19 4.02E-19 2.05E-19
6.49E-19 5.46E-19 2.39E-19 2.28E-19 3.12E-19 7.71E-19 4.68E-19 1.77E-19
8.20E-19 1.32E-19 8.41E-19 8.22E-19 6.20E-19 2.49E-19 2.17E-19 3.51E-19
1.30E-19 2.64E-19 7.82E-19 5.55E-19 6.39E-19 9.78E-19 6.90E-19 6.12E-16
2.06E-12 1.07E-06
-0.1250 0.1250 0.1250 1 7.30168E-05 kpt; spin; max resid(k); each band:
2.23E-19 3.58E-19 1.61E-19 7.66E-19 1.62E-19 3.45E-19 8.14E-20 3.67E-19
1.50E-19 4.09E-19 1.11E-19 4.12E-19 3.06E-19 1.93E-19 4.40E-19 6.65E-19
4.76E-19 4.20E-19 2.88E-19 3.17E-19 8.93E-19 8.62E-19 7.57E-19 2.93E-19
7.51E-19 5.73E-19 7.43E-20 6.95E-19 6.48E-19 3.49E-19 1.04E-19 4.57E-19
7.51E-19 1.06E-19 6.92E-19 3.09E-19 2.82E-19 2.97E-19 6.37E-19 3.97E-19
6.43E-19 3.27E-19 1.17E-19 4.27E-19 6.23E-19 8.78E-19 7.91E-19 1.39E-08
1.15E-07 7.30E-05
0.1250 0.3750 0.1250 1 1.23848E-06 kpt; spin; max resid(k); each band:
5.00E-19 5.92E-19 2.40E-19 3.36E-19 1.93E-19 2.47E-19 3.19E-19 5.99E-19
8.69E-19 5.33E-19 1.23E-19 7.90E-19 7.45E-19 4.24E-19 8.19E-19 2.85E-19
2.77E-19 5.54E-19 1.73E-19 5.05E-19 4.22E-19 7.67E-19 9.31E-19 5.93E-19
5.86E-19 8.60E-19 7.53E-19 9.11E-20 3.80E-19 7.63E-19 1.27E-19 4.69E-19
9.32E-19 1.52E-19 1.20E-19 5.61E-19 3.81E-19 1.51E-19 3.57E-19 4.30E-19
3.09E-19 3.95E-19 6.75E-19 2.25E-19 9.69E-19 5.58E-19 4.23E-19 4.10E-15
3.32E-11 1.24E-06
0.3750 0.3750 0.1250 1 3.16750E-07 kpt; spin; max resid(k); each band:
2.70E-19 3.12E-19 1.57E-19 4.10E-19 2.62E-19 1.80E-19 9.81E-19 2.46E-19
9.22E-19 3.25E-19 1.99E-19 2.60E-19 9.61E-19 2.61E-19 1.29E-19 5.04E-19
6.90E-19 1.96E-19 2.25E-19 4.28E-19 4.00E-19 5.02E-19 3.54E-19 3.64E-19
1.67E-19 9.57E-19 4.08E-19 1.48E-19 5.88E-19 8.76E-19 7.49E-19 6.44E-19
3.17E-19 6.77E-19 2.41E-19 7.17E-19 1.50E-19 9.12E-19 3.10E-19 5.47E-19
2.85E-19 5.51E-19 7.57E-19 8.30E-19 3.24E-19 3.22E-19 1.81E-17 1.16E-13
4.20E-11 3.17E-07
-0.3750 0.3750 0.1250 1 3.88057E-07 kpt; spin; max resid(k); each band:
4.50E-19 3.10E-19 3.29E-19 5.96E-19 6.29E-19 1.11E-19 6.42E-19 8.35E-19
6.88E-19 5.34E-19 8.65E-19 5.65E-19 2.32E-19 2.49E-19 1.85E-19 3.84E-19
9.89E-19 9.14E-19 3.21E-19 4.05E-19 3.52E-19 8.64E-19 5.13E-19 4.60E-19
5.84E-19 1.87E-19 2.38E-19 4.15E-19 9.86E-20 1.78E-19 2.94E-19 9.86E-19
3.80E-19 2.44E-19 2.08E-19 1.77E-19 3.46E-19 8.07E-20 3.40E-19 8.51E-19
3.64E-19 3.95E-19 2.58E-19 8.72E-19 9.12E-19 5.75E-19 4.45E-17 2.99E-13
7.76E-12 3.88E-07
-0.1250 0.3750 0.1250 1 2.80678E-06 kpt; spin; max resid(k); each band:
9.02E-19 4.11E-19 3.10E-19 1.52E-19 2.09E-19 6.06E-19 2.67E-19 7.13E-19
3.16E-19 7.59E-19 4.97E-19 3.60E-19 2.52E-19 2.00E-19 3.58E-19 6.94E-19
2.10E-19 2.96E-19 1.41E-19 1.66E-19 2.15E-19 4.70E-19 2.33E-19 6.05E-19
3.51E-19 2.39E-19 1.91E-19 1.97E-19 2.10E-19 3.80E-19 3.28E-19 1.01E-19
9.94E-19 2.15E-19 2.45E-19 2.22E-19 6.51E-19 1.66E-19 2.67E-19 5.28E-19
9.12E-19 8.96E-19 5.32E-19 9.18E-19 3.83E-19 5.08E-19 2.92E-19 1.11E-15
2.17E-11 2.81E-06
0.1250 -0.3750 0.1250 1 2.87205E-06 kpt; spin; max resid(k); each band:
2.36E-19 2.82E-19 4.20E-19 4.07E-19 4.80E-19 4.90E-19 1.13E-19 5.50E-19
7.94E-19 6.55E-19 4.65E-19 1.81E-19 2.77E-19 5.02E-19 7.65E-19 5.16E-19
4.60E-19 5.43E-19 3.50E-19 6.43E-19 5.21E-19 4.23E-19 1.96E-19 2.33E-19
7.28E-19 2.61E-19 3.73E-19 8.41E-20 3.46E-19 2.07E-19 6.20E-19 1.39E-19
3.58E-19 7.37E-20 7.15E-19 6.21E-19 3.30E-19 9.63E-19 3.32E-19 2.86E-19
3.63E-19 5.41E-19 8.68E-19 4.28E-19 6.49E-19 3.61E-19 9.61E-19 4.98E-15
4.82E-11 2.87E-06
0.3750 -0.3750 0.1250 1 8.42422E-07 kpt; spin; max resid(k); each band:
7.47E-19 5.40E-19 6.82E-19 1.79E-19 2.41E-19 3.05E-19 5.06E-19 9.33E-20
3.09E-19 5.65E-19 5.25E-19 1.79E-19 7.78E-19 4.35E-19 4.38E-19 2.19E-19
4.76E-19 5.54E-19 4.68E-19 2.64E-19 8.35E-19 2.41E-19 6.23E-19 4.82E-19
3.18E-19 4.49E-19 3.61E-19 2.01E-19 3.34E-19 1.83E-19 4.66E-19 3.16E-19
7.75E-19 6.15E-19 1.18E-19 2.14E-19 5.88E-19 5.12E-19 2.12E-19 9.27E-19
7.38E-19 5.45E-19 1.46E-19 4.29E-19 7.41E-19 3.53E-19 1.51E-16 8.55E-13
1.27E-10 8.42E-07
-0.3750 -0.3750 0.1250 1 2.77911E-07 kpt; spin; max resid(k); each band:
5.40E-19 1.95E-19 1.73E-19 2.21E-19 6.31E-19 8.71E-20 2.19E-19 2.35E-19
1.48E-19 5.29E-19 5.86E-19 5.86E-19 1.81E-19 2.22E-19 1.93E-19 1.58E-19
2.45E-19 2.50E-19 6.19E-19 1.78E-19 4.91E-19 3.59E-19 2.45E-19 5.52E-19
3.01E-19 4.41E-19 4.00E-19 2.24E-19 2.95E-19 5.82E-19 5.87E-19 5.51E-19
3.33E-19 1.16E-19 6.48E-19 1.42E-19 4.25E-19 2.95E-19 6.18E-19 2.47E-19
5.11E-19 2.94E-19 3.94E-19 6.02E-19 7.79E-19 4.53E-19 7.38E-17 4.83E-13
4.75E-11 2.78E-07
-0.1250 -0.3750 0.1250 1 1.10303E-06 kpt; spin; max resid(k); each band:
4.28E-19 9.21E-19 9.22E-19 7.01E-19 9.58E-19 9.73E-19 4.07E-19 5.07E-19
3.73E-19 1.05E-19 1.73E-19 4.60E-19 3.42E-19 9.21E-19 9.00E-19 6.49E-20
3.13E-19 2.70E-19 2.19E-19 7.57E-19 1.67E-19 9.11E-20 1.31E-19 6.83E-20
1.76E-19 9.01E-20 2.08E-19 3.74E-19 2.86E-19 1.11E-19 1.59E-19 8.13E-20
5.61E-19 2.17E-19 8.72E-19 4.18E-19 3.95E-19 2.52E-19 3.60E-19 2.76E-19
5.12E-19 2.43E-19 3.74E-19 2.08E-19 8.72E-19 6.24E-19 7.96E-19 6.41E-15
3.20E-11 1.10E-06
0.1250 -0.1250 0.1250 1 1.32025E-04 kpt; spin; max resid(k); each band:
5.00E-19 8.44E-20 4.16E-19 2.39E-19 4.05E-19 3.82E-19 2.57E-19 8.08E-19
6.68E-19 2.20E-19 1.45E-19 7.10E-19 2.33E-19 1.16E-19 1.71E-19 1.40E-19
2.32E-19 2.69E-19 1.74E-19 2.34E-19 8.01E-19 6.62E-19 4.80E-19 8.58E-19
7.75E-19 2.94E-19 3.67E-19 4.30E-19 7.22E-19 2.49E-19 7.44E-19 2.41E-19
4.63E-19 2.68E-19 7.84E-19 1.75E-19 7.82E-19 2.29E-19 2.55E-19 1.39E-19
4.75E-19 3.65E-19 6.18E-19 6.64E-19 5.54E-19 3.97E-19 3.97E-19 4.12E-08
6.87E-08 1.32E-04
0.3750 -0.1250 0.1250 1 1.41655E-06 kpt; spin; max resid(k); each band:
2.87E-19 9.68E-19 1.78E-19 3.27E-19 2.05E-19 8.91E-20 3.86E-19 5.93E-19
3.24E-19 4.91E-19 5.00E-19 5.75E-19 1.90E-19 4.09E-19 9.74E-19 5.55E-19
8.54E-19 8.44E-19 4.43E-19 9.60E-19 7.38E-19 5.21E-19 3.35E-19 6.36E-19
2.26E-19 7.03E-19 4.91E-19 3.23E-19 2.09E-19 3.21E-19 3.18E-19 1.75E-19
8.69E-19 1.40E-19 9.64E-19 1.47E-19 3.46E-19 7.74E-19 2.28E-19 5.35E-19
1.70E-19 2.67E-19 5.11E-19 2.72E-19 7.02E-19 5.29E-19 5.72E-19 1.60E-15
2.01E-11 1.42E-06
-0.3750 -0.1250 0.1250 1 3.38712E-06 kpt; spin; max resid(k); each band:
3.62E-19 8.52E-19 2.73E-19 9.41E-19 4.82E-19 8.84E-19 2.86E-19 1.79E-19
3.85E-19 5.26E-19 8.44E-19 4.45E-19 8.08E-19 5.18E-19 5.15E-19 6.59E-19
4.80E-19 7.70E-19 3.13E-19 3.04E-19 3.51E-19 7.48E-19 3.19E-19 1.98E-19
3.25E-19 3.87E-20 5.69E-19 6.52E-19 2.53E-19 2.32E-19 9.20E-19 2.11E-19
6.13E-19 3.72E-19 6.72E-19 1.28E-19 3.17E-19 1.01E-19 5.63E-19 4.24E-19
1.36E-19 6.63E-19 8.30E-19 1.73E-19 6.14E-19 4.83E-19 7.74E-19 1.23E-15
5.01E-11 3.39E-06
-0.1250 -0.1250 0.1250 1 2.27924E-06 kpt; spin; max resid(k); each band:
2.33E-19 1.05E-19 3.08E-19 6.63E-19 2.30E-19 1.21E-19 2.34E-19 3.16E-19
5.23E-19 8.46E-19 5.22E-19 8.48E-19 8.68E-19 3.35E-19 2.02E-19 2.39E-19
9.36E-19 8.65E-19 8.75E-19 1.83E-19 5.07E-19 3.88E-19 7.84E-19 3.07E-19
4.04E-19 1.50E-19 6.66E-19 1.59E-19 9.66E-19 3.75E-19 1.52E-19 3.00E-19
3.19E-19 4.84E-19 4.32E-19 3.15E-19 3.57E-19 3.45E-19 6.27E-19 9.86E-19
7.21E-19 7.03E-19 8.74E-19 2.30E-19 6.90E-19 7.06E-19 5.17E-19 1.63E-08
1.11E-06 2.28E-06
0.1250 0.1250 0.3750 1 5.89679E-07 kpt; spin; max resid(k); each band:
4.80E-19 7.06E-19 8.23E-19 4.83E-19 4.08E-19 8.98E-19 2.10E-19 2.07E-19
7.20E-19 3.14E-19 1.04E-19 1.54E-19 2.93E-19 7.55E-19 1.45E-19 1.66E-19
1.65E-19 2.60E-19 1.07E-19 1.08E-19 4.70E-19 5.25E-19 4.92E-19 1.87E-19
1.62E-19 2.56E-19 7.17E-19 3.71E-19 1.75E-19 2.14E-19 2.38E-19 3.12E-19
4.72E-19 4.01E-19 1.38E-19 3.74E-19 4.52E-19 7.13E-19 5.72E-19 2.55E-19
1.13E-19 3.67E-19 6.99E-19 5.35E-19 4.12E-19 6.96E-19 4.85E-19 1.61E-15
3.31E-11 5.90E-07
0.3750 0.1250 0.3750 1 1.67181E-06 kpt; spin; max resid(k); each band:
4.51E-19 6.32E-19 8.16E-19 5.46E-19 6.44E-19 9.43E-19 1.01E-19 1.77E-19
7.59E-19 5.08E-19 3.89E-19 9.85E-19 1.75E-19 2.03E-19 3.01E-19 5.09E-19
8.46E-19 4.48E-19 8.99E-19 5.28E-19 2.10E-19 8.99E-19 2.77E-19 6.13E-19
8.42E-19 3.31E-19 3.13E-19 2.35E-19 3.01E-19 3.97E-19 1.14E-19 8.03E-19
6.18E-20 2.24E-19 7.06E-19 3.98E-19 3.52E-19 1.06E-19 1.36E-19 9.32E-19
5.46E-19 8.86E-19 8.66E-19 8.61E-19 2.61E-19 8.05E-19 4.81E-17 1.40E-12
6.36E-11 1.67E-06
-0.3750 0.1250 0.3750 1 1.87126E-07 kpt; spin; max resid(k); each band:
2.14E-19 8.47E-19 2.40E-19 2.64E-19 1.84E-19 3.93E-19 7.48E-19 1.19E-19
2.13E-19 7.76E-19 2.82E-19 3.43E-19 7.51E-19 4.14E-19 8.56E-19 3.19E-19
9.51E-19 3.05E-19 6.31E-19 4.19E-19 5.40E-19 5.19E-19 9.37E-19 7.16E-19
5.66E-19 6.21E-19 2.55E-19 4.31E-19 3.00E-19 2.02E-19 1.79E-19 4.66E-19
4.03E-19 1.28E-19 2.55E-19 7.96E-19 8.41E-19 5.56E-19 1.74E-19 2.55E-19
2.38E-19 5.73E-19 2.94E-19 3.99E-19 5.38E-19 4.06E-19 3.54E-18 1.05E-13
1.71E-11 1.87E-07
-0.1250 0.1250 0.3750 1 4.41511E-06 kpt; spin; max resid(k); each band:
1.98E-19 3.66E-19 5.36E-19 6.77E-19 3.15E-19 5.56E-19 6.39E-19 3.40E-19
4.26E-19 3.16E-19 3.76E-19 3.92E-19 6.44E-19 2.84E-19 2.99E-19 2.76E-19
5.20E-19 2.67E-19 7.33E-19 8.33E-19 7.72E-19 2.50E-19 6.62E-19 7.92E-19
9.97E-19 3.23E-19 9.81E-19 2.31E-19 2.97E-19 8.33E-19 3.24E-19 4.36E-19
4.39E-19 8.04E-19 1.50E-19 3.83E-19 9.34E-19 1.00E-19 9.27E-19 6.95E-19
7.79E-19 9.11E-19 8.74E-19 7.34E-19 3.94E-19 6.62E-19 9.28E-19 1.95E-14
1.29E-11 4.42E-06
0.1250 0.3750 0.3750 1 1.99033E-07 kpt; spin; max resid(k); each band:
9.74E-19 4.04E-19 2.50E-19 4.52E-19 3.71E-19 9.05E-19 3.72E-19 9.85E-19
1.05E-19 5.08E-19 8.56E-19 8.55E-20 3.05E-19 6.94E-19 1.26E-19 4.71E-19
2.32E-19 8.46E-19 2.23E-19 4.45E-19 1.38E-19 3.47E-19 5.75E-20 7.22E-20
1.52E-19 6.01E-19 6.72E-19 4.55E-19 6.05E-19 2.83E-19 4.37E-20 9.97E-19
2.06E-19 1.97E-19 2.34E-19 5.86E-19 6.39E-19 8.53E-19 3.45E-19 4.99E-19
4.52E-19 5.16E-19 7.12E-19 4.28E-19 8.63E-19 4.60E-19 2.71E-16 2.09E-13
2.63E-11 1.99E-07
0.3750 0.3750 0.3750 1 3.60702E-08 kpt; spin; max resid(k); each band:
3.13E-19 4.87E-19 5.01E-19 5.58E-19 7.63E-20 8.29E-19 8.97E-19 1.88E-19
9.05E-19 8.75E-19 5.73E-19 7.91E-19 9.64E-19 4.61E-19 1.72E-19 7.70E-19
2.22E-19 2.81E-19 1.11E-19 1.60E-19 2.81E-19 5.32E-19 9.01E-19 1.87E-19
3.44E-19 9.01E-19 9.99E-19 1.97E-19 8.97E-19 2.26E-19 7.45E-19 4.21E-19
2.52E-19 7.02E-19 3.94E-19 2.92E-19 8.76E-19 1.87E-19 4.90E-19 2.60E-19
3.70E-19 8.54E-19 9.16E-19 3.41E-19 8.53E-19 6.54E-19 1.06E-17 7.76E-12
6.51E-09 3.61E-08
-0.3750 0.3750 0.3750 1 9.38771E-08 kpt; spin; max resid(k); each band:
5.51E-19 4.41E-19 2.54E-19 5.61E-19 7.08E-19 2.59E-19 8.21E-19 7.87E-19
1.30E-19 2.52E-19 1.10E-19 9.23E-19 4.87E-19 2.29E-19 8.34E-20 5.22E-19
1.18E-19 5.99E-19 1.88E-19 5.91E-19 1.24E-19 6.66E-19 1.38E-19 7.19E-20
2.68E-19 1.13E-19 8.37E-20 7.88E-19 2.81E-19 5.85E-19 2.08E-19 2.33E-19
5.05E-19 5.23E-19 4.13E-19 1.91E-19 1.63E-19 2.07E-19 4.14E-19 7.39E-19
6.60E-19 5.58E-19 6.39E-19 8.01E-19 4.61E-19 4.52E-19 5.74E-16 4.26E-12
1.54E-08 9.39E-08
-0.1250 0.3750 0.3750 1 2.28225E-06 kpt; spin; max resid(k); each band:
2.88E-19 8.70E-19 6.98E-19 9.10E-20 2.11E-19 2.24E-19 3.53E-19 9.55E-19
1.73E-19 6.10E-19 2.53E-19 7.87E-19 2.13E-19 1.80E-19 4.73E-19 4.95E-19
1.93E-19 5.30E-19 1.72E-19 1.52E-19 2.73E-19 8.66E-19 5.74E-19 3.97E-19
3.28E-19 4.33E-19 5.11E-19 3.22E-19 3.70E-19 5.82E-19 8.17E-19 1.41E-19
3.52E-19 6.17E-19 3.37E-19 8.25E-19 6.20E-19 3.24E-19 2.36E-19 1.02E-19
3.02E-19 6.65E-19 9.28E-19 3.91E-19 3.40E-19 7.41E-19 2.30E-17 1.14E-13
3.20E-11 2.28E-06
0.1250 -0.3750 0.3750 1 1.64258E-07 kpt; spin; max resid(k); each band:
5.75E-19 3.96E-19 6.21E-19 2.84E-19 6.49E-19 9.74E-19 4.55E-19 1.48E-19
9.74E-19 4.88E-19 6.33E-19 3.68E-19 2.34E-19 2.35E-19 6.01E-19 1.92E-19
2.44E-19 2.68E-19 8.15E-19 8.71E-19 6.00E-19 2.46E-19 2.68E-19 4.44E-19
5.68E-19 4.31E-20 2.84E-19 4.65E-19 4.25E-19 5.65E-19 4.19E-19 7.28E-19
5.95E-19 8.00E-19 9.26E-19 9.52E-19 5.27E-19 1.65E-19 1.70E-19 9.12E-19
2.87E-19 4.28E-19 2.43E-19 3.47E-19 1.95E-19 3.61E-19 9.97E-18 9.12E-14
4.34E-11 1.64E-07
0.3750 -0.3750 0.3750 1 1.61905E-06 kpt; spin; max resid(k); each band:
5.35E-19 5.73E-19 9.75E-19 5.41E-19 1.75E-19 2.83E-19 9.09E-19 9.29E-19
6.19E-19 3.23E-19 3.07E-19 7.52E-19 4.14E-19 9.92E-19 3.36E-19 3.38E-19
4.25E-19 6.95E-19 7.59E-19 3.14E-19 6.61E-19 7.39E-19 3.46E-19 8.26E-19
6.83E-19 1.60E-19 6.29E-19 2.37E-19 5.46E-19 3.89E-19 2.23E-19 1.20E-19
4.54E-19 2.39E-19 3.42E-19 7.73E-19 8.97E-19 3.98E-19 1.86E-19 4.50E-19
8.06E-19 5.45E-19 9.33E-19 4.89E-19 7.43E-19 3.99E-19 1.16E-15 3.12E-11
2.74E-07 1.62E-06
-0.3750 -0.3750 0.3750 1 5.08322E-08 kpt; spin; max resid(k); each band:
4.44E-19 4.22E-19 4.58E-19 9.56E-19 2.40E-19 9.00E-19 1.03E-19 1.47E-19
4.61E-19 2.13E-19 2.34E-19 1.44E-19 4.49E-19 1.53E-19 9.95E-19 1.69E-19
4.83E-19 2.57E-19 7.68E-19 8.35E-19 6.23E-19 2.76E-19 1.99E-19 9.76E-19
3.21E-19 8.59E-19 3.11E-19 7.88E-19 3.94E-19 9.99E-19 7.47E-19 4.75E-19
5.76E-19 9.25E-19 5.35E-19 1.78E-19 9.62E-19 8.38E-19 9.01E-19 1.19E-19
5.16E-19 8.45E-19 5.19E-19 6.69E-19 5.32E-19 5.90E-19 6.75E-17 4.04E-12
3.09E-08 5.08E-08
-0.1250 -0.3750 0.3750 1 1.60153E-08 kpt; spin; max resid(k); each band:
1.91E-19 3.22E-19 2.09E-19 4.62E-19 8.17E-19 5.19E-19 1.33E-19 2.59E-19
5.23E-19 3.60E-19 7.01E-19 1.85E-19 3.32E-19 2.32E-19 1.95E-19 2.47E-19
1.90E-19 5.35E-19 2.90E-19 4.70E-19 2.18E-19 3.26E-19 2.10E-19 3.52E-19
3.59E-19 6.36E-19 2.47E-19 5.98E-19 7.45E-19 2.46E-19 8.88E-19 7.07E-19
9.66E-20 7.77E-19 1.90E-19 2.29E-19 4.36E-19 2.58E-19 4.39E-19 5.59E-19
1.81E-19 5.52E-19 6.61E-19 4.13E-19 6.90E-19 3.24E-19 3.50E-19 4.07E-15
4.04E-12 1.60E-08
0.1250 -0.1250 0.3750 1 1.97194E-05 kpt; spin; max resid(k); each band:
2.63E-19 2.57E-19 2.25E-19 3.67E-19 3.31E-19 6.51E-19 4.43E-19 4.24E-19
9.08E-19 5.20E-19 2.56E-19 4.26E-19 1.72E-19 2.23E-19 3.59E-19 2.31E-19
4.02E-19 7.25E-19 3.18E-19 2.46E-19 8.03E-20 1.05E-19 1.96E-19 5.84E-19
1.09E-19 1.52E-19 7.49E-20 7.79E-19 5.54E-19 1.67E-19 3.20E-19 6.96E-20
7.85E-19 6.99E-20 2.60E-19 2.53E-19 6.18E-19 8.48E-19 7.22E-19 2.35E-19
5.14E-19 4.06E-19 8.43E-19 3.00E-19 6.84E-19 8.54E-19 3.93E-19 3.31E-14
1.11E-10 1.97E-05
0.3750 -0.1250 0.3750 1 6.19856E-07 kpt; spin; max resid(k); each band:
1.40E-19 1.62E-19 3.33E-19 3.11E-19 1.93E-19 5.21E-19 3.27E-19 5.09E-19
7.25E-19 1.29E-19 5.00E-19 7.81E-19 4.21E-19 6.06E-19 8.66E-19 8.82E-19
8.62E-19 4.16E-19 1.04E-19 7.08E-19 5.08E-19 6.26E-19 8.10E-20 2.08E-19
1.54E-19 3.41E-19 2.64E-19 6.62E-19 8.28E-20 8.49E-20 6.05E-19 8.75E-19
5.44E-19 6.80E-19 6.26E-19 7.69E-19 8.73E-19 3.56E-19 5.30E-19 3.45E-19
3.34E-19 1.99E-19 6.22E-19 5.07E-19 2.53E-19 9.92E-19 8.86E-17 1.88E-12
1.89E-10 6.20E-07
-0.3750 -0.1250 0.3750 1 1.98639E-07 kpt; spin; max resid(k); each band:
9.73E-19 7.86E-20 8.41E-19 7.19E-20 3.65E-19 5.80E-19 7.50E-19 6.99E-19
5.74E-19 4.16E-19 5.25E-19 1.63E-19 7.60E-19 4.34E-19 2.91E-19 2.94E-19
6.57E-19 1.48E-19 6.17E-19 4.64E-19 2.53E-19 3.11E-19 6.18E-19 1.99E-19
2.66E-19 3.80E-19 5.94E-19 2.87E-19 8.40E-19 5.05E-19 2.39E-19 4.23E-19
6.20E-19 2.81E-19 1.53E-19 5.16E-19 1.10E-19 2.47E-19 2.59E-19 4.31E-19
3.62E-19 6.84E-19 5.72E-19 5.45E-19 7.85E-19 9.07E-19 3.76E-17 1.80E-13
4.52E-11 1.99E-07
-0.1250 -0.1250 0.3750 1 4.30336E-05 kpt; spin; max resid(k); each band:
4.85E-19 2.11E-19 2.28E-19 6.96E-19 3.63E-19 1.85E-19 6.04E-19 8.70E-19
2.76E-19 2.36E-19 1.46E-19 4.85E-19 2.76E-19 3.93E-19 6.68E-19 8.55E-20
1.60E-19 3.23E-19 9.37E-19 8.48E-19 6.84E-19 9.02E-19 6.32E-19 2.15E-19
5.11E-19 8.53E-20 5.85E-19 2.22E-19 5.25E-19 3.52E-19 2.50E-19 1.92E-19
1.33E-19 2.08E-19 1.05E-19 1.45E-19 6.78E-19 1.30E-19 8.84E-20 2.18E-19
8.51E-19 3.51E-19 3.06E-19 2.80E-19 1.70E-19 4.68E-19 9.56E-19 9.23E-15
2.74E-10 4.30E-05
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file tucrpa_O_DS2_EIG
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33969 1.33971
kpt# 2, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800
kpt# 3, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
kpt# 4, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33969 1.34006
kpt# 5, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
kpt# 6, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 7, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 8, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800
kpt# 9, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800
kpt# 10, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 11, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.1250 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 12, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
kpt# 13, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33968 1.34021
kpt# 14, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800
kpt# 15, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.1250 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36800
kpt# 16, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.1250 (reduced coord)
-2.10113 -1.15203 -1.15202 -1.15202 -0.96527 -0.42839 -0.38629 -0.38629
-0.30392 -0.30392 -0.29801 0.08312 0.09774 0.09774 0.14333 0.14333
0.16821 0.18079 0.19240 0.19240 0.27895 0.28264 0.28264 0.37033
0.37033 0.44811 0.44811 0.48883 0.54658 0.54658 0.54847 0.77480
0.83718 0.83718 0.87088 0.89669 0.95447 0.95447 0.99397 0.99397
1.04714 1.05324 1.05324 1.07697 1.13021 1.23036 1.23036 1.32423
1.33969 1.33969
kpt# 17, nband= 50, wtk= 0.03125, kpt= 0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36799
kpt# 18, nband= 50, wtk= 0.03125, kpt= 0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 19, nband= 50, wtk= 0.03125, kpt= -0.3750 0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 20, nband= 50, wtk= 0.03125, kpt= -0.1250 0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36801
kpt# 21, nband= 50, wtk= 0.03125, kpt= 0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 22, nband= 50, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31919 1.31920
kpt# 23, nband= 50, wtk= 0.03125, kpt= -0.3750 0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
kpt# 24, nband= 50, wtk= 0.03125, kpt= -0.1250 0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 25, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 26, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
kpt# 27, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.3750 0.3750 (reduced coord)
-2.10106 -1.15291 -1.15290 -1.15290 -0.96315 -0.39555 -0.38172 -0.38172
-0.31236 -0.31236 -0.30264 0.04099 0.06474 0.06474 0.07092 0.08193
0.08193 0.20575 0.20575 0.21479 0.33995 0.34129 0.34129 0.47363
0.47363 0.50361 0.50968 0.50968 0.57491 0.57491 0.62817 0.73342
0.76942 0.76942 0.81084 0.85761 0.87131 0.87131 0.93672 0.93672
0.97645 1.08132 1.12182 1.12182 1.18354 1.18354 1.22868 1.27517
1.31920 1.31920
kpt# 28, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.3750 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 29, nband= 50, wtk= 0.03125, kpt= 0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36806
kpt# 30, nband= 50, wtk= 0.03125, kpt= 0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 31, nband= 50, wtk= 0.03125, kpt= -0.3750 -0.1250 0.3750 (reduced coord)
-2.10109 -1.15297 -1.15295 -1.15193 -0.96379 -0.41229 -0.39234 -0.38377
-0.30502 -0.29663 -0.29221 0.04464 0.05733 0.06419 0.09635 0.10366
0.12900 0.16942 0.17458 0.21048 0.32281 0.32493 0.33482 0.39654
0.47630 0.51702 0.53187 0.54845 0.55798 0.58152 0.63531 0.72093
0.73089 0.78618 0.80281 0.80825 0.83542 0.88848 0.99725 1.01238
1.02147 1.08430 1.10976 1.14033 1.14323 1.17559 1.20166 1.26051
1.28674 1.32850
kpt# 32, nband= 50, wtk= 0.03125, kpt= -0.1250 -0.1250 0.3750 (reduced coord)
-2.10111 -1.15303 -1.15198 -1.15198 -0.96445 -0.42870 -0.38534 -0.38330
-0.30544 -0.29908 -0.28841 0.05339 0.08604 0.09874 0.10182 0.11042
0.15414 0.17033 0.17292 0.18159 0.28401 0.32178 0.32252 0.36985
0.43097 0.49438 0.50117 0.53810 0.54990 0.56693 0.60100 0.72281
0.78098 0.81285 0.84309 0.84379 0.92950 0.93668 0.95547 0.98796
0.98845 1.05808 1.08573 1.11074 1.15478 1.18353 1.18740 1.25216
1.31110 1.36812
Total charge density [el/Bohr^3]
Maximum= 1.9659E+00 at reduced coord. 0.0000 0.0000 0.0000
Next maximum= 1.8758E+00 at reduced coord. 0.9667 0.0000 0.0000
Minimum= 6.0943E-03 at reduced coord. 0.5000 0.5000 0.0000
Next minimum= 6.0943E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01
================================================================================
== DATASET 3 ==================================================================
- nproc = 32
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
cRPA Calculation: The calculation of the polarisability is constrained (ucrpa/=0)
.Using single precision arithmetic ; gwpc = 4
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/V.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02290427
mmax= 910
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 744 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20669967
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.22443E-03 BB= 0.85283E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.81361893
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 1337 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
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 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 32
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.03125
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.03125
3) -3.75000000E-01 1.25000000E-01 1.25000000E-01 0.03125
4) -1.25000000E-01 1.25000000E-01 1.25000000E-01 0.03125
5) 1.25000000E-01 3.75000000E-01 1.25000000E-01 0.03125
6) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.03125
7) -3.75000000E-01 3.75000000E-01 1.25000000E-01 0.03125
8) -1.25000000E-01 3.75000000E-01 1.25000000E-01 0.03125
9) 1.25000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
10) 3.75000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
11) -3.75000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
12) -1.25000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
13) 1.25000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
14) 3.75000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
15) -3.75000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
16) -1.25000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
17) 1.25000000E-01 1.25000000E-01 3.75000000E-01 0.03125
18) 3.75000000E-01 1.25000000E-01 3.75000000E-01 0.03125
19) -3.75000000E-01 1.25000000E-01 3.75000000E-01 0.03125
20) -1.25000000E-01 1.25000000E-01 3.75000000E-01 0.03125
21) 1.25000000E-01 3.75000000E-01 3.75000000E-01 0.03125
22) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.03125
23) -3.75000000E-01 3.75000000E-01 3.75000000E-01 0.03125
24) -1.25000000E-01 3.75000000E-01 3.75000000E-01 0.03125
25) 1.25000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
26) 3.75000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
27) -3.75000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
28) -1.25000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
29) 1.25000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
30) 3.75000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
31) -3.75000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
32) -1.25000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
Together with 1 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 36
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
3) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
6) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
7) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.03125
8) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
9) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
10) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.03125
11) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
12) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
13) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
14) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.03125
15) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.03125
16) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
17) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
18) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.03125
19) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
20) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01563
21) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
22) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.03125
23) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
24) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
25) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
26) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.03125
27) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
28) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
29) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
30) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.03125
31) -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.03125
32) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
33) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
34) -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.03125
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.01563
36) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
Together with 1 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
******************************************
DFT+U Method used: FLL
******************************************
=======================================================================
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
(it is assumed that the wavefunction for the first reference
energy in PAW atomic data is an atomic eigenvalue)
Max value of the radius in atomic data file = 201.3994
Max value of the mesh in atomic data file = 910
PAW radius is = 2.2000
PAW value of the mesh for integration is = 587
Integral of atomic wavefunction until rpaw = 0.9861
For an atomic wfn truncated at rmax = 201.3994
The norm of the wfn is = 1.0000
The bare interaction (no renormalization) = 24.1825 eV
The bare interaction (for a renorm. wfn ) = 24.1825 eV
For an atomic wfn truncated at rmax = 2.2000
The norm of the wfn is = 0.9861
The bare interaction (no renormalization) = 24.0109 eV
The bare interaction (for a renorm. wfn ) = 24.6930 eV
=======================================================================
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 6
Number of (l,m,n) elements ..................... 18
Number of (i,j) elements (packed form) ......... 21
Max L+1 leading to non-zero Gaunt .............. 5
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
lmn2_size ...................................... 171
lmnmix_sz ...................................... 171
Size of radial mesh ............................ 910
Size of radial mesh for partial waves........... 910
Size of radial mesh for [pseudo] core density... 910
Size of radial mesh for pseudo valence density.. 910
No of Q-points for tcorespl and tvalespl ....... 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 1
L on which U is applied ........................ 1
Use Local Exact exchange ....................... 0
Number of (i,j) elements for PAW+U or EXX ..... 3
Number of projectors on which U or EXX acts .... 2
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 2
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -2.38787323E+01
1/q d(tNcore(q))/dq for q=0 ..................... -8.36241024E-01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -5.81436255E+02
Core-core Fock energy .......................... -3.47490679E+01
XC energy for the core density .................. -3.29033210E+01
Radius of the PAW sphere ........................ 2.20000000E+00
Compensation charge radius (if >rshp, g(r)=0) ... 2.02290427E+00
Value of the U parameter [eV] ................... 0.00000000E+00
Value of the J parameter [eV] ................... 0.00000000E+00
******************************
**** Atom type 2 ****
******************************
Number of (n,l) elements ....................... 6
Number of (l,m,n) elements ..................... 18
Number of (i,j) elements (packed form) ......... 21
Max L+1 leading to non-zero Gaunt .............. 5
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
lmn2_size ...................................... 171
lmnmix_sz ...................................... 171
Size of radial mesh ............................ 1500
Size of radial mesh for partial waves........... 1500
Size of radial mesh for [pseudo] core density... 1500
Size of radial mesh for pseudo valence density.. 1500
No of Q-points for tcorespl and tvalespl ....... 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 2
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 2
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -3.50169981E+01
1/q d(tNcore(q))/dq for q=0 ..................... -1.90902080E+01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -8.44725503E+02
Core-core Fock energy .......................... -9.79515177E+01
XC energy for the core density .................. -9.52281397E+01
Radius of the PAW sphere ........................ 2.20669967E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.81361893E+00
Sigma parameter in gaussian shape function ...... 1.81361893E+00
******************************
**** Atom type 3 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 2001
Size of radial mesh for partial waves........... 2001
Size of radial mesh for [pseudo] core density... 2001
Size of radial mesh for pseudo valence density.. 2001
No of Q-points for tcorespl and tvalespl ....... 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 2
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 2
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -4.77231787E+00
1/q d(tNcore(q))/dq for q=0 ..................... -6.31259309E-03
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -1.54482914E+02
Core-core Fock energy .......................... -4.69825338E+00
XC energy for the core density .................. -4.22468657E+00
Radius of the PAW sphere ........................ 1.41465230E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.20231231E+00
Sigma parameter in gaussian shape function ...... 1.20231231E+00
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 23
- Remaining bands to be divided among processors nbcw = 27
- Number of bands treated by each node ~0
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 5.992978802990185
Compensation charge over fine fft grid = 5.993710080159959
Total number of electrons per unit cell = 41.0000 (Spherical mesh), 41.0007 (FFT mesh)
average of density, n = 0.107123
r_s = 1.3062
omega_plasma = 31.5717 [eV]
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
-0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 -0.00000
-0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 -0.00000 0.87372
0.00000 -0.00000 0.87372 0.00000 0.00000 0.11627 0.00000 0.00000
0.00000 -0.00000 0.00000 0.88079 -0.00000 0.00000 0.08201 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.87372 0.00000 0.00000 0.11627
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94313 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96637 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94313 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=1 ONLY
1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000
0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421
-0.03421 0.00000 0.00000 0.18118 0.00000 0.00000
0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 1
== Occupation matrix for correlated orbitals:
Up component only...
0.97585 0.00000 0.00000
0.00000 0.97585 0.00000
0.00000 0.00000 0.97585
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
2 0.000 -26.934 -5.704 -0.338 -0.338 -0.343 -0.343 -7.560 -8.336
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 5.1879
dielectric constant without local fields = 5.4513
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 31.16 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.193 -0.000 0.000 -0.001 0.001 -0.001 0.001 -0.001 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.193 -0.000 0.000 -0.001 0.001 -0.001 0.001 -0.001 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = (-0.250000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.299 -4.832 -3.900 -4.833 -3.904 -4.832 -3.899 -1.084 -1.124
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -4.832 -29.268 -9.354 -0.996 -1.265 -1.000 -1.266 -9.533 -8.603
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 43.74 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.523 0.082 -0.174 -2.379 -2.379 -2.378 -2.379 -0.041 0.319
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 0.082 -25.408 -4.768 -0.313 -0.313 -0.313 -0.323 -5.831 -7.673
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 52.73 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.500000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.053 -3.099 -5.059 -7.989 -6.541 -7.990 -6.542 -0.951 -0.919
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -3.099 -25.019 -7.336 -1.155 -1.046 -1.155 -1.054 -5.021 -6.980
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.695 0.448 -0.318 -6.010 -6.009 -6.009 -6.011 0.005 0.454
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 0.448 -22.246 -2.378 -0.070 -0.071 -0.066 -0.084 -3.868 -5.767
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 43.96 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.250000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.300 -3.905 -4.833 -4.831 -3.901 -4.831 -3.902 -1.125 -1.083
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -3.905 -28.451 -9.353 -1.259 -1.300 -1.261 -1.305 -7.113 -8.971
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 43.75 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.000000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -4.364 -4.363 -2.707 -2.087 -2.706 -2.085 -1.162 -1.162
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
2 -4.364 -30.472 -10.203 -1.190 -1.376 -1.195 -1.380 -9.048 -9.767
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 8 q = ( 0.000000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.523 -2.379 -2.379 0.082 -0.174 -2.378 -2.379 -0.041 -0.041
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -2.379 -28.936 -8.197 -0.313 0.067 -1.419 -1.421 -6.669 -7.424
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 52.67 [%]
--------------------------------------------------------------------------------
q-point number 9 q = (-0.250000, 0.500000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.052 -7.989 -6.538 -3.096 -5.059 -7.990 -6.546 -0.951 -1.424
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -7.989 -32.187 -12.794 -1.152 -0.922 -3.325 -3.168 -6.544 -5.914
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -2.087 -2.706 -2.087 -2.706 -4.363 -4.363 -0.300 0.209
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -2.087 -27.123 -7.303 -0.277 -0.049 -1.372 -1.383 -5.117 -6.841
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 11 q = ( 0.500000, 0.500000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -28.927 -5.441 -8.247 -5.436 -8.247 -10.088 -8.275 -1.599 -1.058
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -5.441 -26.504 -11.098 -0.804 -1.066 -3.023 -2.564 -3.677 -4.825
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 11 : 39.43 [%]
--------------------------------------------------------------------------------
q-point number 12 q = ( 0.500000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -1.473 -2.893 -5.289 -6.517 -7.372 -7.374 -0.390 0.233
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -1.473 -23.794 -5.107 -0.040 0.032 -1.141 -1.160 -3.460 -5.095
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 12 : 42.15 [%]
--------------------------------------------------------------------------------
q-point number 13 q = ( 0.250000, 0.500000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.051 -6.540 -7.991 -3.090 -5.057 -7.993 -6.542 -1.423 -0.946
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -6.540 -30.094 -12.792 -1.034 -1.106 -3.168 -2.852 -4.969 -6.300
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 13 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 14 q = (-0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -2.706 -2.087 -2.087 -2.706 -4.363 -4.363 0.209 -0.300
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
2 -2.706 -27.333 -7.303 -0.049 0.443 -1.198 -1.196 -6.894 -6.252
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 14 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 15 q = ( 0.000000, 0.500000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -7.371 -7.372 -1.471 -2.893 -6.518 -5.293 -1.085 -1.084
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -7.371 -32.548 -13.579 -1.139 -0.986 -3.318 -3.116 -6.292 -6.835
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 15 : 42.17 [%]
--------------------------------------------------------------------------------
q-point number 16 q = ( 0.000000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.695 -6.010 -6.009 0.448 -0.318 -6.010 -6.010 0.005 0.005
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
2 -6.010 -31.743 -12.398 -0.070 0.454 -3.336 -3.339 -5.515 -6.139
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 16 : 43.95 [%]
--------------------------------------------------------------------------------
q-point number 17 q = (-0.250000, 0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.300 -4.831 -3.899 -3.904 -4.832 -4.832 -3.904 -1.125 -1.427
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
2 -4.831 -29.266 -9.353 -1.258 -1.000 -1.002 -1.264 -7.851 -7.078
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 17 : 43.74 [%]
--------------------------------------------------------------------------------
q-point number 18 q = ( 0.250000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -5.290 -6.517 -1.473 -2.893 -7.372 -7.373 -0.391 0.250
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -5.290 -29.375 -11.569 -0.040 0.233 -3.111 -3.122 -4.253 -5.606
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 18 : 42.16 [%]
--------------------------------------------------------------------------------
q-point number 19 q = ( 0.500000, 0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.051 -3.096 -5.058 -6.536 -7.990 -7.993 -6.541 -1.424 -1.101
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -3.096 -25.017 -7.335 -1.034 -1.163 -1.158 -1.050 -4.208 -5.941
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 19 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 20 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -27.244 -4.305 -6.750 -4.304 -6.750 -9.378 -9.381 -0.624 0.182
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -4.305 -25.794 -9.719 0.123 0.181 -2.882 -2.901 -2.968 -4.048
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 20 : 40.32 [%]
--------------------------------------------------------------------------------
q-point number 21 q = ( 0.250000, 0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.300 -3.903 -4.833 -3.899 -4.831 -4.833 -3.903 -1.426 -1.122
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
2 -3.903 -28.448 -9.352 -1.289 -1.266 -1.264 -1.302 -5.875 -7.610
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 21 : 43.75 [%]
--------------------------------------------------------------------------------
q-point number 22 q = ( 0.000000, 0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -4.363 -4.363 -2.086 -2.706 -2.707 -2.088 -1.262 -1.262
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -4.363 -30.469 -10.202 -1.367 -1.195 -1.198 -1.377 -7.504 -8.205
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 22 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 23 q = (-0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -2.706 -2.084 -4.365 -4.364 -2.707 -2.086 -1.163 -1.262
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -2.706 -27.333 -7.305 -1.190 -1.195 0.439 -0.051 -8.890 -7.984
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 23 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 24 q = ( 0.500000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -1.475 -2.893 -7.370 -7.372 -6.518 -5.290 -1.085 -0.983
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
2 -1.475 -23.796 -5.106 -1.141 -1.151 0.035 -0.052 -4.630 -6.685
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 24 : 42.15 [%]
--------------------------------------------------------------------------------
q-point number 25 q = ( 0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.894 -2.088 -2.707 -4.362 -4.362 -2.706 -2.087 -1.262 -1.161
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -2.088 -27.124 -7.305 -1.368 -1.377 -0.049 -0.286 -6.617 -8.530
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 25 : 46.94 [%]
--------------------------------------------------------------------------------
q-point number 26 q = ( 0.000000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.523 -2.379 -2.378 -2.379 -2.378 -0.174 0.081 -1.364 -1.364
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -2.379 -28.935 -8.199 -1.411 -1.418 0.063 -0.319 -8.459 -9.204
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 26 : 52.67 [%]
--------------------------------------------------------------------------------
q-point number 27 q = (-0.250000,-0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.051 -7.994 -6.542 -7.990 -6.536 -3.094 -5.059 -3.672 -3.216
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
2 -7.994 -32.187 -12.797 -3.320 -3.176 -1.167 -0.919 -11.035 -9.807
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 27 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 28 q = ( 0.500000,-0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -28.928 -5.436 -8.249 -10.082 -8.281 -5.445 -8.247 -2.820 -3.417
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -5.436 -26.498 -11.109 -3.015 -2.553 -0.809 -1.069 -6.033 -8.307
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 28 : 39.43 [%]
--------------------------------------------------------------------------------
q-point number 29 q = ( 0.250000,-0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -24.052 -6.538 -7.990 -7.990 -6.547 -3.097 -5.057 -3.213 -3.666
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -6.538 -30.089 -12.801 -3.160 -2.849 -1.044 -1.106 -8.146 -10.136
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 29 : 40.81 [%]
--------------------------------------------------------------------------------
q-point number 30 q = ( 0.000000,-0.250000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -7.374 -7.372 -6.516 -5.290 -1.474 -2.893 -3.622 -3.619
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
2 -7.374 -32.546 -13.586 -3.311 -3.120 -1.155 -0.985 -10.312 -10.955
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 30 : 42.17 [%]
--------------------------------------------------------------------------------
q-point number 31 q = (-0.250000, 0.500000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -28.930 -10.085 -8.283 -5.442 -8.246 -5.443 -8.245 -2.832 -3.013
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
2 -10.085 -33.537 -14.723 -3.022 -3.425 -3.018 -3.421 -7.723 -6.811
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 31 : 39.43 [%]
--------------------------------------------------------------------------------
q-point number 32 q = ( 0.500000, 0.500000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -31.683 -7.004 -10.333 -7.015 -10.331 -7.002 -10.336 -3.085 -2.958
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
2 -7.004 -27.135 -13.318 -2.218 -2.951 -2.203 -2.966 -4.634 -5.798
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 32 : 38.56 [%]
--------------------------------------------------------------------------------
q-point number 33 q = ( 0.000000, 0.500000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -27.244 -9.377 -9.383 -4.306 -6.750 -4.302 -6.749 -2.871 -2.869
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
2 -9.377 -33.370 -15.447 -2.886 -3.320 -2.881 -3.319 -7.345 -7.675
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 33 : 40.30 [%]
--------------------------------------------------------------------------------
q-point number 34 q = (-0.250000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.221 -6.519 -5.292 -7.371 -7.370 -1.472 -2.893 -3.622 -3.275
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
2 -6.519 -31.129 -11.573 -3.311 -3.323 0.028 0.674 -10.367 -9.191
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 34 : 42.16 [%]
--------------------------------------------------------------------------------
q-point number 35 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -27.242 -4.297 -6.751 -9.376 -9.384 -4.303 -6.751 -2.860 -3.315
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -4.297 -25.787 -9.725 -2.880 -2.884 0.132 0.175 -5.693 -7.929
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 35 : 40.32 [%]
--------------------------------------------------------------------------------
q-point number 36 q = ( 0.000000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
Reconstruct in full BZ
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.694 -6.010 -6.010 -6.009 -6.011 0.448 -0.318 -3.731 -3.731
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
2 -6.010 -31.737 -12.405 -3.329 -3.341 -0.075 0.453 -9.740 -10.370
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 36 : 43.96 [%]
================================================================================
== DATASET 4 ==================================================================
- nproc = 32
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
cRPA Calculation: Calculation of the screened Coulomb interaction (ucrpa/=0)
.Using single precision arithmetic ; gwpc = 4
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/V.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/V.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02290427
mmax= 910
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 744 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/Sr.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20669967
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.22443E-03 BB= 0.85283E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.81361893
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 1337 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file ../../../Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
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 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 32
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.03125
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.03125
3) -3.75000000E-01 1.25000000E-01 1.25000000E-01 0.03125
4) -1.25000000E-01 1.25000000E-01 1.25000000E-01 0.03125
5) 1.25000000E-01 3.75000000E-01 1.25000000E-01 0.03125
6) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.03125
7) -3.75000000E-01 3.75000000E-01 1.25000000E-01 0.03125
8) -1.25000000E-01 3.75000000E-01 1.25000000E-01 0.03125
9) 1.25000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
10) 3.75000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
11) -3.75000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
12) -1.25000000E-01 -3.75000000E-01 1.25000000E-01 0.03125
13) 1.25000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
14) 3.75000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
15) -3.75000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
16) -1.25000000E-01 -1.25000000E-01 1.25000000E-01 0.03125
17) 1.25000000E-01 1.25000000E-01 3.75000000E-01 0.03125
18) 3.75000000E-01 1.25000000E-01 3.75000000E-01 0.03125
19) -3.75000000E-01 1.25000000E-01 3.75000000E-01 0.03125
20) -1.25000000E-01 1.25000000E-01 3.75000000E-01 0.03125
21) 1.25000000E-01 3.75000000E-01 3.75000000E-01 0.03125
22) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.03125
23) -3.75000000E-01 3.75000000E-01 3.75000000E-01 0.03125
24) -1.25000000E-01 3.75000000E-01 3.75000000E-01 0.03125
25) 1.25000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
26) 3.75000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
27) -3.75000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
28) -1.25000000E-01 -3.75000000E-01 3.75000000E-01 0.03125
29) 1.25000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
30) 3.75000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
31) -3.75000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
32) -1.25000000E-01 -1.25000000E-01 3.75000000E-01 0.03125
Together with 1 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 36
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
3) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
4) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
6) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.03125
7) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.03125
8) 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.03125
9) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
10) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.03125
11) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
12) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.03125
13) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.03125
14) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.03125
15) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.03125
16) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
17) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
18) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.03125
19) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
20) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01563
21) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 0.03125
22) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.03125
23) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
24) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
25) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.03125
26) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.03125
27) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
28) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
29) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.03125
30) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.03125
31) -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.03125
32) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
33) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.01563
34) -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.03125
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.01563
36) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.01563
Together with 1 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 30x 30x 30
total number of points = 27000
******************************************
DFT+U Method used: FLL
******************************************
=======================================================================
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
(it is assumed that the wavefunction for the first reference
energy in PAW atomic data is an atomic eigenvalue)
Max value of the radius in atomic data file = 201.3994
Max value of the mesh in atomic data file = 910
PAW radius is = 2.2000
PAW value of the mesh for integration is = 587
Integral of atomic wavefunction until rpaw = 0.9861
For an atomic wfn truncated at rmax = 201.3994
The norm of the wfn is = 1.0000
The bare interaction (no renormalization) = 24.1825 eV
The bare interaction (for a renorm. wfn ) = 24.1825 eV
For an atomic wfn truncated at rmax = 2.2000
The norm of the wfn is = 0.9861
The bare interaction (no renormalization) = 24.0109 eV
The bare interaction (for a renorm. wfn ) = 24.6930 eV
=======================================================================
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 6
Number of (l,m,n) elements ..................... 18
Number of (i,j) elements (packed form) ......... 21
Max L+1 leading to non-zero Gaunt .............. 5
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
lmn2_size ...................................... 171
lmnmix_sz ...................................... 171
Size of radial mesh ............................ 910
Size of radial mesh for partial waves........... 910
Size of radial mesh for [pseudo] core density... 910
Size of radial mesh for pseudo valence density.. 910
No of Q-points for tcorespl and tvalespl ....... 300
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 1
L on which U is applied ........................ 1
Use Local Exact exchange ....................... 0
Number of (i,j) elements for PAW+U or EXX ..... 3
Number of projectors on which U or EXX acts .... 2
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -2.38787323E+01
1/q d(tNcore(q))/dq for q=0 ..................... -8.36241024E-01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -5.81436255E+02
Core-core Fock energy .......................... -3.47490679E+01
XC energy for the core density .................. -3.29033210E+01
Radius of the PAW sphere ........................ 2.20000000E+00
Compensation charge radius (if >rshp, g(r)=0) ... 2.02290427E+00
Value of the U parameter [eV] ................... 0.00000000E+00
Value of the J parameter [eV] ................... 0.00000000E+00
******************************
**** Atom type 2 ****
******************************
Number of (n,l) elements ....................... 6
Number of (l,m,n) elements ..................... 18
Number of (i,j) elements (packed form) ......... 21
Max L+1 leading to non-zero Gaunt .............. 5
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
lmn2_size ...................................... 171
lmnmix_sz ...................................... 171
Size of radial mesh ............................ 1500
Size of radial mesh for partial waves........... 1500
Size of radial mesh for [pseudo] core density... 1500
Size of radial mesh for pseudo valence density.. 1500
No of Q-points for tcorespl and tvalespl ....... 300
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 2
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -3.50169981E+01
1/q d(tNcore(q))/dq for q=0 ..................... -1.90902080E+01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -8.44725503E+02
Core-core Fock energy .......................... -9.79515177E+01
XC energy for the core density .................. -9.52281397E+01
Radius of the PAW sphere ........................ 2.20669967E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.81361893E+00
Sigma parameter in gaussian shape function ...... 1.81361893E+00
******************************
**** Atom type 3 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 2001
Size of radial mesh for partial waves........... 2001
Size of radial mesh for [pseudo] core density... 2001
Size of radial mesh for pseudo valence density.. 2001
No of Q-points for tcorespl and tvalespl ....... 300
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 2
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ..................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -4.77231787E+00
1/q d(tNcore(q))/dq for q=0 ..................... -6.31259309E-03
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -1.54482914E+02
Core-core Fock energy .......................... -4.69825338E+00
XC energy for the core density .................. -4.22468657E+00
Radius of the PAW sphere ........................ 1.41465230E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.20231231E+00
Sigma parameter in gaussian shape function ...... 1.20231231E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 5.992978802990185
Compensation charge over fine fft grid = 5.993710080159959
Total number of electrons per unit cell = 41.0000 (Spherical mesh), 41.0007 (FFT mesh)
average of density, n = 0.107123
r_s = 1.3062
omega_plasma = 31.5717 [eV]
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52901 0.07215 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07215 0.02108 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 -1.07571 0.00000 0.00000 0.26166 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.26166 0.00000 0.00000 0.16980 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07746 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07738 ...
... only 12 components have been written...
Atom # 5
0.59758 -1.75345 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
-1.75345 5.20994 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.30103 0.00000 0.00000 0.87372 0.00000 0.00000
-0.00000 0.00000 0.00000 -0.30242 0.00000 0.00000 0.88079 -0.00000
-0.00000 0.00000 0.00000 0.00000 -0.30103 0.00000 -0.00000 0.87372
0.00000 -0.00000 0.87372 0.00000 0.00000 0.11627 0.00000 0.00000
0.00000 -0.00000 0.00000 0.88079 -0.00000 0.00000 0.08201 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.87372 0.00000 0.00000 0.11627
Augmentation waves occupancies Rhoij:
Atom # 1
1.99247 -0.06313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06313 1.04593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70711 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82648 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.70711 ...
... only 12 components have been written...
Atom # 5
1.97791 0.02387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02387 0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94313 0.00000 0.00000 0.05969 0.00000 0.00000
0.00000 0.00000 0.00000 1.96637 0.00000 0.00000 0.07003 0.00000
0.00000 0.00000 0.00000 0.00000 1.94313 0.00000 0.00000 0.05969
0.00000 0.00000 0.05969 0.00000 0.00000 0.00192 0.00000 0.00000
0.00000 0.00000 0.00000 0.07003 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00192
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=1 ONLY
1.99540 0.00000 0.00000 -0.03421 0.00000 0.00000
0.00000 1.99540 0.00000 0.00000 -0.03421 0.00000
0.00000 0.00000 1.99540 0.00000 0.00000 -0.03421
-0.03421 0.00000 0.00000 0.18118 0.00000 0.00000
0.00000 -0.03421 0.00000 0.00000 0.18118 0.00000
0.00000 0.00000 -0.03421 0.00000 0.00000 0.18118
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 1
== Occupation matrix for correlated orbitals:
Up component only...
0.97585 0.00000 0.00000
0.00000 0.97585 0.00000
0.00000 0.00000 0.97585
Reconstruct in full BZ
Reconstruct in full BZ
==== Calculation of the screened interaction ====
Read K and Q mesh
Read wannier in iBZ
== cRPA Calculation of Interaction for atom 1
==Calculation of the bare interaction V m==
Diagonal bare interaction
1 16.012
2 16.012
3 16.012
U'=U(m1,m2,m1,m2) for the bare interaction
- 1 2 3
1 16.012 14.872 14.872
2 14.872 16.012 14.872
3 14.872 14.872 16.012
Hubbard bare interaction U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 15.2521 -0.0000
(Hubbard bare interaction U=1/(2l+1) \sum U(m1,m1,m1,m1)= 16.0123 0.0000)
Hund coupling J=U(m1,m1,m2,m2) for the bare interaction
- 1 2 3
1 16.012 0.481 0.477
2 0.481 16.012 0.477
3 0.477 0.477 16.012
bare interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.8586 0.0000
Hund coupling J2=U(m1,m2,m2,m1) for the bare interaction
- 1 2 3
1 16.012 0.481 0.477
2 0.481 16.012 0.477
3 0.477 0.477 16.012
== Calculation of the screened interaction on the correlated orbital U m ==
= Start loop over frequency
--- For frequency w = 1 -------------
Diagonal cRPA interaction
1 3.418
2 3.418
3 3.418
U'=U(m1,m2,m1,m2) for the cRPA interaction
- 1 2 3
1 3.418 2.418 2.418
2 2.418 3.418 2.418
3 2.418 2.418 3.418
Hubbard cRPA interaction for w = 1, U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 2.7512 -0.0000
(Hubbard cRPA interaction for w = 1, U=1/(2l+1) \sum U(m1,m1,m1,m1)= 3.4175 -0.0000)
Hund coupling J=U(m1,m1,m2,m2) for the cRPA interaction
- 1 2 3
1 3.418 0.432 0.428
2 0.432 3.418 0.429
3 0.428 0.429 3.418
cRPA interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.7630 0.0000
Hund coupling J2=U(m1,m2,m2,m1) for the cRPA interaction
- 1 2 3
1 3.418 0.432 0.428
2 0.432 3.418 0.429
3 0.428 0.429 3.418
-------------------------------------------------------------
Average U and J as a function of frequency
-------------------------------------------------------------
omega U(omega) J(omega)
0.000 2.7512 -0.0000 0.7630 0.0000
-------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
dmatpuopt 1
dmftbandf1 0
dmftbandf2 23
dmftbandf3 0
dmftbandf4 0
dmftbandi1 0
dmftbandi2 21
dmftbandi3 0
dmftbandi4 0
dmft_solv1 5
dmft_solv2 0
dmft_solv3 5
dmft_solv4 5
ecut1 1.20000000E+01 Hartree
ecut2 1.20000000E+01 Hartree
ecut3 1.19824785E+01 Hartree
ecut4 1.19824785E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.86788191E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 2.99561963E+01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 1.19824785E+01 Hartree
ecutwfn4 1.19824785E+01 Hartree
etotal1 -1.5192840910E+02
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -1.7315122311E-11 -2.7704836483E-10 -1.4218340559E-10
3.2081435476E-10 3.1329557509E-10 -2.2851391654E-10
2.6243868941E-10 -1.0432123470E-10 -2.1050366607E-10
-1.1754694392E-10 1.6612692954E-10 1.3574841305E-10
-4.4839097794E-10 -9.8052905103E-11 4.4545257515E-10
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 312
freqremax1 0.00000000E+00 Hartree
freqremax2 0.00000000E+00 Hartree
freqremax3 3.67493254E-01 Hartree
freqremax4 0.00000000E+00 Hartree
freqspmax1 0.00000000E+00 Hartree
freqspmax2 0.00000000E+00 Hartree
freqspmax3 0.00000000E+00 Hartree
freqspmax4 3.67493254E-01 Hartree
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 2
gwcalctyp4 2
- gwpara1 2
- gwpara2 2
- gwpara3 1
- gwpara4 1
iscf1 17
iscf2 -2
iscf3 17
iscf4 17
ixc 7
jdtset 1 2 3 4
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
1.25000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
1.25000000E-01 -1.25000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90420000E+01
kssform 3
lpawu1 2 -1 -1
lpawu2 2 -1 -1
lpawu3 1 -1 -1
lpawu4 1 -1 -1
P mkmem 1
mqgrid1 0
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nkpt 32
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npwwfn1 0
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optforces1 2
optforces2 0
optforces3 2
optforces4 2
- paral_atom1 1
- paral_atom2 0
- paral_atom3 0
- paral_atom4 0
pawecutdg 2.00000000E+01 Hartree
pawoptosc 1
pawprtvol 3
prtvol 10
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 1
strten1 2.0903026309E-03 2.0903026065E-03 2.0903025948E-03
-9.6004689079E-13 -1.1232907869E-12 -4.0754352304E-12
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolvrs1 1.00000000E-13
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-15
tolvrs4 1.00000000E-15
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-18
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 3.67493254E-03 Hartree
typat 1 2 3 3 3
ucrpa 1
ucrpa_bands1 -1 -1
ucrpa_bands2 -1 -1
ucrpa_bands3 21 23
ucrpa_bands4 -1 -1
usedmft1 0
usedmft2 1
usedmft3 0
usedmft4 0
usepawu1 1
usepawu2 10
usepawu3 1
usepawu4 1
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 8.00000
================================================================================
- 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] Screened Coulomb interaction calculations: cRPA implementation and applications
- to dynamical screening and self-consistency in uranium dioxide and cerium
- B. Amadon, T. Applencourt and F. Bruneval Phys. Rev. B 89, 125110 (2014).
- Comment : Describes the cRPA implementation of the screened Coulomb interaction in PAW
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#amadon2014
-
- [2] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment : to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [3] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment : DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [4] 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
-
- [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/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- [6] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment : the third 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/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- [7] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
- DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2005
-
- Proc. 0 individual time (sec): cpu= 262.5 wall= 541.8
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8463.7 wall= 17332.4
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