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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t22/t22.abi
- output file -> t22.abo
- root for input files -> t22i
- root for output files -> t22o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 186 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.059 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 2
mpw = 186 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.482 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.127 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 1.785 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.405 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 2
mpw = 186 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.968 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.116 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 2
mpw = 186 nfft = 4096 nkpt = 2
================================================================================
P This job should need less than 1.968 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.116 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.368 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.368 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 8 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.368 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 9 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.368 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 10 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 200 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.368 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
amu 2.80855000E+01
bdgw6 1 7
bdgw7 1 7
bdgw8 1 7
bdgw9 1 7
bdgw10 1 7
cd_frqim_method1 1
cd_frqim_method2 1
cd_frqim_method3 1
cd_frqim_method4 1
cd_frqim_method5 1
cd_frqim_method6 1
cd_frqim_method7 2
cd_frqim_method8 3
cd_frqim_method9 4
cd_frqim_method10 5
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 1.00000000E+06
diemac5 1.00000000E+06
diemac6 1.00000000E+06
diemac7 1.00000000E+06
diemac8 1.00000000E+06
diemac9 1.00000000E+06
diemac10 1.00000000E+06
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 1.50000000E+00 Hartree
ecuteps5 1.50000000E+00 Hartree
ecuteps6 1.50000000E+00 Hartree
ecuteps7 1.50000000E+00 Hartree
ecuteps8 1.50000000E+00 Hartree
ecuteps9 1.50000000E+00 Hartree
ecuteps10 1.50000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 0.00000000E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 6.00000000E+00 Hartree
ecutsigx7 6.00000000E+00 Hartree
ecutsigx8 6.00000000E+00 Hartree
ecutsigx9 6.00000000E+00 Hartree
ecutsigx10 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 0.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
ecutwfn6 6.00000000E+00 Hartree
ecutwfn7 6.00000000E+00 Hartree
ecutwfn8 6.00000000E+00 Hartree
ecutwfn9 6.00000000E+00 Hartree
ecutwfn10 6.00000000E+00 Hartree
- fftalg 512
freqim_alpha1 5.00000000E+00
freqim_alpha2 5.00000000E+00
freqim_alpha3 5.00000000E+00
freqim_alpha4 5.00000000E+00
freqim_alpha5 6.00000000E+00
freqim_alpha6 5.00000000E+00
freqim_alpha7 5.00000000E+00
freqim_alpha8 5.00000000E+00
freqim_alpha9 5.00000000E+00
freqim_alpha10 5.00000000E+00
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getden7 0
getden8 0
getden9 0
getden10 0
getscr1 0
getscr2 0
getscr3 0
getscr4 0
getscr5 0
getscr6 5
getscr7 4
getscr8 4
getscr9 4
getscr10 4
getwfk1 0
getwfk2 0
getwfk3 0
getwfk4 2
getwfk5 2
getwfk6 3
getwfk7 3
getwfk8 3
getwfk9 3
getwfk10 3
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 2
gwcalctyp5 2
gwcalctyp6 2
gwcalctyp7 2
gwcalctyp8 2
gwcalctyp9 2
gwcalctyp10 2
gw_frqim_inzgrid1 0
gw_frqim_inzgrid2 0
gw_frqim_inzgrid3 0
gw_frqim_inzgrid4 1
gw_frqim_inzgrid5 0
gw_frqim_inzgrid6 0
gw_frqim_inzgrid7 0
gw_frqim_inzgrid8 0
gw_frqim_inzgrid9 0
gw_frqim_inzgrid10 0
gw_frqre_inzgrid1 0
gw_frqre_inzgrid2 0
gw_frqre_inzgrid3 0
gw_frqre_inzgrid4 1
gw_frqre_inzgrid5 0
gw_frqre_inzgrid6 0
gw_frqre_inzgrid7 0
gw_frqre_inzgrid8 0
gw_frqre_inzgrid9 0
gw_frqre_inzgrid10 0
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 3
gw_icutcoul8 3
gw_icutcoul9 3
gw_icutcoul10 3
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf8 7
iscf9 7
iscf10 7
istwfk3 0 1 0 1 0 1
istwfk6 0 1 0 1 0 1
istwfk7 0 1 0 1 0 1
istwfk8 0 1 0 1 0 1
istwfk9 0 1 0 1 0 1
istwfk10 0 1 0 1 0 1
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt2 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt3 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt5 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt6 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt8 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt9 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt10 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw7 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw8 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw10 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 2 -2 -2 2 -2 -2 2 2
kptrlen 2.03600000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 6
P mkmem4 2
P mkmem5 2
P mkmem6 6
P mkmem7 6
P mkmem8 6
P mkmem9 6
P mkmem10 6
natom 2
nband1 10
nband2 22
nband3 22
nband4 20
nband5 20
nband6 20
nband7 20
nband8 20
nband9 20
nband10 20
nbdbuf1 2
nbdbuf2 2
nbdbuf3 2
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf8 0
nbdbuf9 0
nbdbuf10 0
ndtset 10
nfreqim1 -1
nfreqim2 -1
nfreqim3 -1
nfreqim4 8
nfreqim5 8
nfreqim6 -1
nfreqim7 -1
nfreqim8 -1
nfreqim9 -1
nfreqim10 -1
nfreqre1 -1
nfreqre2 -1
nfreqre3 -1
nfreqre4 8
nfreqre5 8
nfreqre6 -1
nfreqre7 -1
nfreqre8 -1
nfreqre9 -1
nfreqre10 -1
ngfft 16 16 16
nkpt1 2
nkpt2 2
nkpt3 6
nkpt4 2
nkpt5 2
nkpt6 6
nkpt7 6
nkpt8 6
nkpt9 6
nkpt10 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 0
nkptgw5 0
nkptgw6 1
nkptgw7 1
nkptgw8 1
nkptgw9 1
nkptgw10 1
npweps1 0
npweps2 0
npweps3 0
npweps4 15
npweps5 15
npweps6 15
npweps7 15
npweps8 15
npweps9 15
npweps10 15
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 0
npwsigx5 0
npwsigx6 169
npwsigx7 169
npwsigx8 169
npwsigx9 169
npwsigx10 169
npwwfn1 0
npwwfn2 0
npwwfn3 0
npwwfn4 169
npwwfn5 169
npwwfn6 169
npwwfn7 169
npwwfn8 169
npwwfn9 169
npwwfn10 169
nstep1 10
nstep2 20
nstep3 20
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nstep8 30
nstep9 30
nstep10 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 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
occ5 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 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
occ7 2.000000 2.000000 2.000000 2.000000 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
occ8 2.000000 2.000000 2.000000 2.000000 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
occ9 2.000000 2.000000 2.000000 2.000000 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
occ10 2.000000 2.000000 2.000000 2.000000 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
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 3
optdriver5 3
optdriver6 4
optdriver7 4
optdriver8 4
optdriver9 4
optdriver10 4
optforces 0
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 0.00000000E+00 Hartree
ppmfrq4 9.55482460E-01 Hartree
ppmfrq5 9.55482460E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
ppmfrq7 9.55482460E-01 Hartree
ppmfrq8 9.55482460E-01 Hartree
ppmfrq9 9.55482460E-01 Hartree
ppmfrq10 9.55482460E-01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk7 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk8 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk9 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk10 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma1 0
symsigma2 0
symsigma3 0
symsigma4 0
symsigma5 0
symsigma6 1
symsigma7 1
symsigma8 1
symsigma9 1
symsigma10 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-21
tolwfr3 1.00000000E-21
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr8 0.00000000E+00
tolwfr9 0.00000000E+00
tolwfr10 0.00000000E+00
typat 1 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk4 0.25000 0.75000
wtk5 0.25000 0.75000
wtk6 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk7 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk8 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk9 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk10 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
xangst -6.7337799793E-01 -6.7337799793E-01 -6.7337799793E-01
6.7337799793E-01 6.7337799793E-01 6.7337799793E-01
xcart -1.2725000000E+00 -1.2725000000E+00 -1.2725000000E+00
1.2725000000E+00 1.2725000000E+00 1.2725000000E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.01580
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 184.500 184.482
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8523401422180 -8.852E+00 1.562E-03 3.137E+00
ETOT 2 -8.8575570593280 -5.217E-03 6.563E-07 8.452E-02
ETOT 3 -8.8576347815909 -7.772E-05 2.833E-06 1.618E-03
ETOT 4 -8.8576357116690 -9.301E-07 5.064E-08 6.252E-06
ETOT 5 -8.8576357166067 -4.938E-09 2.938E-10 6.712E-09
ETOT 6 -8.8576357166126 -5.929E-12 2.255E-13 6.794E-11
ETOT 7 -8.8576357166126 -3.197E-14 2.664E-15 5.147E-13
ETOT 8 -8.8576357166127 -1.776E-14 1.956E-17 1.033E-15
ETOT 9 -8.8576357166126 1.599E-14 4.830E-20 3.296E-18
At SCF step 9 vres2 = 3.30E-18 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.18209953E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.18209953E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.18209953E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0900000, 5.0900000, ]
- [ 5.0900000, 0.0000000, 5.0900000, ]
- [ 5.0900000, 5.0900000, 0.0000000, ]
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6374446E+02
convergence: {deltae: 1.599E-14, res2: 3.296E-18, residm: 4.830E-20, diffor: 0.000E+00, }
etotal : -8.85763572E+00
entropy : 0.00000000E+00
fermie : 1.94676080E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.18209953E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.18209953E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -7.18209953E-05, ]
pressure_GPa: 2.1130E+00
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.83631902
2 2.00000 1.83631902
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.417E-21; max= 48.296E-21
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.67337799793077 -0.67337799793077 -0.67337799793077
2 0.67337799793077 0.67337799793077 0.67337799793077
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
= 5.387023983446 5.387023983446 5.387023983446 angstroms
prteigrs : about to open file t22o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.19468 Average Vxc (hartree)= -0.35562
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.19307 0.07658 0.19468 0.19468 0.29844 0.35310 0.35310 0.47650
0.49519 0.49519
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.03805856091424E+00
hartree : 5.39649150366708E-01
xc : -3.54883054546962E+00
Ewald energy : -8.46648022654903E+00
psp_core : 8.69853998687012E-02
local_psp : -2.44100254913976E+00
non_local_psp : 1.93398449339613E+00
total_energy : -8.85763571661264E+00
total_energy_eV : -2.41028525576793E+02
band_energy : 2.75747740423263E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.18209953E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.18209953E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.18209953E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.1130E+00 GPa]
- sigma(1 1)= -2.11304628E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.11304628E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.11304628E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.01580
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t22o_DS2_EIG
Non-SCF case, kpt 1 ( -0.25000 0.00000 0.00000), residuals and eigenvalues=
3.37E-23 9.04E-23 7.14E-23 7.30E-22 7.59E-23 8.90E-22 6.00E-22 4.42E-22
1.82E-22 8.88E-22 3.19E-23 1.23E-22 6.34E-22 8.74E-23 1.21E-22 6.76E-22
7.38E-22 5.34E-22 4.98E-22 3.43E-22 4.28E-15 2.36E-16
-1.9307E-01 7.6583E-02 1.9468E-01 1.9468E-01 2.9844E-01 3.5310E-01
3.5310E-01 4.7650E-01 4.9519E-01 4.9519E-01 5.4751E-01 6.5522E-01
7.7375E-01 7.7375E-01 8.9372E-01 8.9424E-01 8.9424E-01 9.5668E-01
1.1544E+00 1.1544E+00 1.2194E+00 1.2194E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0900000, 5.0900000, ]
- [ 5.0900000, 0.0000000, 5.0900000, ]
- [ 5.0900000, 5.0900000, 0.0000000, ]
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6374446E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.648E-22, diffor: 0.000E+00, }
etotal : -8.85763572E+00
entropy : 0.00000000E+00
fermie : 1.94676080E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.83631902
2 2.00000 1.83631902
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.084E-23; max= 96.480E-23
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
cartesian coordinates (angstrom) at end:
1 -0.67337799793077 -0.67337799793077 -0.67337799793077
2 0.67337799793077 0.67337799793077 0.67337799793077
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
= 5.387023983446 5.387023983446 5.387023983446 angstroms
prteigrs : about to open file t22o_DS2_EIG
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 22, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.19307 0.07658 0.19468 0.19468 0.29844 0.35310 0.35310 0.47650
0.49519 0.49519 0.54751 0.65522 0.77375 0.77375 0.89372 0.89424
0.89424 0.95668 1.15437 1.15437 1.21940 1.21940
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 6, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.01580
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t22o_DS3_EIG
Non-SCF case, kpt 1 ( -0.25000 0.00000 0.25000), residuals and eigenvalues=
2.50E-22 1.25E-22 4.78E-22 1.19E-22 5.43E-23 9.39E-22 2.41E-22 1.14E-22
3.12E-22 1.07E-22 5.66E-22 7.05E-22 2.86E-22 3.75E-23 3.02E-22 1.34E-22
3.65E-22 9.23E-22 3.73E-22 5.98E-22 8.09E-22 7.29E-12
-1.4596E-01 1.9739E-02 7.9735E-02 1.7287E-01 3.1215E-01 4.0106E-01
4.1417E-01 4.4805E-01 4.6689E-01 5.8019E-01 6.8936E-01 7.1760E-01
7.1884E-01 8.4183E-01 8.7537E-01 8.7554E-01 9.2943E-01 1.0261E+00
1.0359E+00 1.1277E+00 1.1364E+00 1.1847E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
prteigrs : nnsclo,ikpt= 20 6 max resid (excl. the buffer)= 3.33709E-10
scprqt: WARNING -
nstep= 20 was not enough non-SCF iterations to converge;
maximum residual= 3.337E-10 exceeds tolwfr= 1.000E-21
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0900000, 5.0900000, ]
- [ 5.0900000, 0.0000000, 5.0900000, ]
- [ 5.0900000, 5.0900000, 0.0000000, ]
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6374446E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 3.337E-10, diffor: 0.000E+00, }
etotal : -8.85763572E+00
entropy : 0.00000000E+00
fermie : 1.94676080E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.83631902
2 2.00000 1.83631902
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.809E-13; max= 33.371E-11
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
cartesian coordinates (angstrom) at end:
1 -0.67337799793077 -0.67337799793077 -0.67337799793077
2 0.67337799793077 0.67337799793077 0.67337799793077
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
= 5.387023983446 5.387023983446 5.387023983446 angstroms
prteigrs : about to open file t22o_DS3_EIG
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 22, wtk= 0.37500, kpt= -0.2500 0.0000 0.2500 (reduced coord)
-0.14596 0.01974 0.07974 0.17287 0.31215 0.40106 0.41417 0.44805
0.46689 0.58019 0.68936 0.71760 0.71884 0.84183 0.87537 0.87554
0.92943 1.02611 1.03593 1.12770 1.13642 1.18465
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 2
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
2) -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.75000
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 16
- Number of bands treated by each node ~16
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 3.714286E+00 0.000000E+00
3 8.666667E+00 0.000000E+00
4 1.560000E+01 0.000000E+00
5 2.600000E+01 0.000000E+00
6 4.333333E+01 0.000000E+00
7 7.800000E+01 0.000000E+00
8 1.820000E+02 0.000000E+00
9 0.000000E+00 3.250000E+00
10 0.000000E+00 7.428571E+00
11 0.000000E+00 1.300000E+01
12 0.000000E+00 2.080000E+01
13 0.000000E+00 3.250000E+01
14 0.000000E+00 5.200000E+01
15 0.000000E+00 9.100000E+01
16 0.000000E+00 2.080000E+02
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
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 -16.925 4.726 -0.104 0.489 0.104 -0.489 -0.104 0.489
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
-0.000 0.001 -0.001 -0.003 0.003 -0.003 0.003 -0.001 0.001
2 0.000 -23.033 8.467 -0.846 1.200 0.846 -1.200 -0.846 1.200
0.001 -8.499 6.988 2.351 -1.967 -2.351 1.967 2.351 -1.967
chi0(G,G') at the 3 th omega 8.6667 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 2.900 -2.972 0.608 1.420 -0.608 -1.420 0.608 1.420
0.000 -5.946 1.813 -0.301 0.130 0.301 -0.130 -0.301 0.130
chi0(G,G') at the 4 th omega 15.6000 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 8.375 -11.298 -5.823 2.999 5.823 -2.999 -5.823 2.999
0.000 -12.644 6.701 1.248 -1.061 -1.248 1.061 1.248 -1.061
chi0(G,G') at the 5 th omega 26.0000 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 -7.365 -10.228 0.071 -0.137 -0.071 0.137 0.071 -0.137
0.000 -12.438 -7.802 2.189 1.374 -2.189 -1.374 2.189 1.374
chi0(G,G') at the 6 th omega 43.3333 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 2.666 -0.126 0.009 -0.115 -0.009 0.115 0.009 -0.115
0.000 -0.023 0.002 -0.000 0.001 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 7 th omega 78.0000 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 0.676 -0.048 -0.001 -0.029 0.001 0.029 -0.001 -0.029
0.000 -0.004 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 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 0.117 -0.009 -0.000 -0.005 0.000 0.005 -0.000 -0.005
0.000 -0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [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 -15.108 3.791 -0.036 0.435 0.036 -0.435 -0.036 0.435
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [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 -11.553 2.390 0.058 0.347 -0.058 -0.347 0.058 0.347
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [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 -7.969 1.343 0.068 0.274 -0.068 -0.274 0.068 0.274
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [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 -4.936 0.669 0.042 0.190 -0.042 -0.190 0.042 0.190
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [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 -2.689 0.296 0.019 0.111 -0.019 -0.111 0.019 0.111
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [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 -1.240 0.116 0.007 0.053 -0.007 -0.053 0.007 0.053
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [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 -0.442 0.037 0.002 0.019 -0.002 -0.019 0.002 0.019
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 22.7437
dielectric constant without local fields = 23.6018
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 52.53 [%]
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
0.044 0.005 -0.005 -0.014 0.014 -0.014 0.014 -0.005 0.005
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
0.044 0.005 -0.005 -0.014 0.014 -0.014 0.014 -0.005 0.005
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.003 0.006 -0.006 -0.018 0.018 -0.018 0.018 -0.006 0.006
-0.007 -0.002 0.002 0.005 -0.005 0.005 -0.005 0.002 -0.002
1 2 3 4 5 6 7 8 9
0.003 0.006 -0.006 -0.018 0.018 -0.018 0.018 -0.006 0.006
-0.007 -0.002 0.002 0.005 -0.005 0.005 -0.005 0.002 -0.002
Upper and lower wings at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.102 0.038 -0.038 -0.113 0.113 -0.113 0.113 -0.038 0.038
-0.052 -0.008 0.008 0.025 -0.025 0.025 -0.025 0.008 -0.008
1 2 3 4 5 6 7 8 9
-0.102 0.038 -0.038 -0.113 0.113 -0.113 0.113 -0.038 0.038
-0.052 -0.008 0.008 0.025 -0.025 0.025 -0.025 0.008 -0.008
Upper and lower wings at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-1.808 0.088 -0.088 -0.264 0.264 -0.264 0.264 -0.088 0.088
-2.850 -0.314 0.314 0.942 -0.942 0.942 -0.942 0.314 -0.314
1 2 3 4 5 6 7 8 9
-1.808 0.088 -0.088 -0.264 0.264 -0.264 0.264 -0.088 0.088
-2.850 -0.314 0.314 0.942 -0.942 0.942 -0.942 0.314 -0.314
Upper and lower wings at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.130 -0.049 0.049 0.147 -0.147 0.147 -0.147 0.049 -0.049
-0.113 0.019 -0.019 -0.058 0.058 -0.058 0.058 -0.019 0.019
1 2 3 4 5 6 7 8 9
2.130 -0.049 0.049 0.147 -0.147 0.147 -0.147 0.049 -0.049
-0.113 0.019 -0.019 -0.058 0.058 -0.058 0.058 -0.019 0.019
Upper and lower wings at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.219 -0.009 0.009 0.026 -0.026 0.026 -0.026 0.009 -0.009
-0.007 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
1.219 -0.009 0.009 0.026 -0.026 0.026 -0.026 0.009 -0.009
-0.007 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.057 -0.002 0.002 0.006 -0.006 0.006 -0.006 0.002 -0.002
-0.002 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
1.057 -0.002 0.002 0.006 -0.006 0.006 -0.006 0.002 -0.002
-0.002 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.010 -0.000 0.000 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 0.000
1 2 3 4 5 6 7 8 9
1.010 -0.000 0.000 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 0.000
Upper and lower wings at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
0.080 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-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
0.080 0.007 -0.007 -0.020 0.020 -0.020 0.020 -0.007 0.007
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
0.196 0.010 -0.010 -0.030 0.030 -0.030 0.030 -0.010 0.010
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
0.196 0.010 -0.010 -0.030 0.030 -0.030 0.030 -0.010 0.010
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
0.381 0.011 -0.011 -0.033 0.033 -0.033 0.033 -0.011 0.011
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
0.381 0.011 -0.011 -0.033 0.033 -0.033 0.033 -0.011 0.011
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
0.591 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
-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
0.591 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
0.771 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
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
0.771 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
0.894 0.003 -0.003 -0.010 0.010 -0.010 0.010 -0.003 0.003
-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
0.894 0.003 -0.003 -0.010 0.010 -0.010 0.010 -0.003 0.003
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
0.962 0.001 -0.001 -0.004 0.004 -0.004 0.004 -0.001 0.001
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
0.962 0.001 -0.001 -0.004 0.004 -0.004 0.004 -0.001 0.001
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 16 th omega 0.0000 208.0000 [eV]
1 2 3 4 5 6 7 8 9
0.993 0.000 -0.000 -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 0.000
1 2 3 4 5 6 7 8 9
0.993 0.000 -0.000 -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 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.524 -3.058 4.061 -2.760 -3.555 2.760 3.555 -2.760 -3.555
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
2 -3.058 -11.713 3.588 0.169 -0.166 -0.169 0.166 0.169 -0.166
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -19.080 -3.311 4.357 -4.183 -3.648 4.183 3.648 -4.183 -3.648
-3.563 6.729 -2.862 -1.304 -0.596 1.304 0.596 -1.304 -0.596
2 -3.311 -14.811 4.705 0.273 -0.083 -0.273 0.083 0.273 -0.083
6.729 -18.135 7.159 2.048 0.996 -2.048 -0.996 2.048 0.996
chi0(G,G') at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 18.902 0.224 -11.800 5.709 2.489 -5.709 -2.489 5.709 2.489
-15.305 -1.308 2.548 -4.039 -3.511 4.039 3.511 -4.039 -3.511
2 0.224 4.085 -7.265 0.529 -1.084 -0.529 1.084 0.529 -1.084
-1.308 -6.305 5.020 -0.530 0.789 0.530 -0.789 -0.530 0.789
chi0(G,G') at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 11.521 2.046 -2.089 2.013 1.598 -2.013 -1.598 2.013 1.598
-5.475 -0.552 0.124 0.177 -1.968 -0.177 1.968 0.177 -1.968
2 2.046 -0.252 -2.911 -1.168 0.460 1.168 -0.460 -1.168 0.460
-0.552 -4.961 0.945 -0.072 0.508 0.072 -0.508 -0.072 0.508
chi0(G,G') at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.045 1.079 -0.630 0.296 0.717 -0.296 -0.717 0.296 0.717
-0.133 -0.226 0.007 0.097 -0.009 -0.097 0.009 0.097 -0.009
2 1.079 -1.150 -0.548 0.390 -2.323 -0.390 2.323 0.390 -2.323
-0.226 -3.301 -0.018 0.179 -0.373 -0.179 0.373 0.179 -0.373
chi0(G,G') at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.871 0.401 -0.145 0.076 0.274 -0.076 -0.274 0.076 0.274
-0.009 -0.004 0.002 -0.001 -0.003 0.001 0.003 -0.001 -0.003
2 0.401 2.477 -0.122 -0.024 -0.121 0.024 0.121 -0.024 -0.121
-0.004 -0.022 0.002 0.000 0.001 -0.000 -0.001 0.000 0.001
chi0(G,G') at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.250 0.105 -0.044 0.025 0.077 -0.025 -0.077 0.025 0.077
-0.002 -0.001 0.001 -0.000 -0.001 0.000 0.001 -0.000 -0.001
2 0.105 0.578 -0.039 -0.006 -0.023 0.006 0.023 -0.006 -0.023
-0.001 -0.003 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.045 0.018 -0.008 0.005 0.014 -0.005 -0.014 0.005 0.014
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.018 0.098 -0.007 -0.001 -0.004 0.001 0.004 -0.001 -0.004
-0.000 -0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
1 -12.405 -2.868 3.337 -2.375 -2.984 2.375 2.984 -2.375 -2.984
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
2 -2.868 -10.469 2.973 0.101 -0.079 -0.101 0.079 0.101 -0.079
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
1 -8.393 -2.243 2.063 -1.497 -2.133 1.497 2.133 -1.497 -2.133
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -2.243 -8.135 1.902 0.055 0.009 -0.055 -0.009 0.055 0.009
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.881 -1.487 1.078 -0.776 -1.322 0.776 1.322 -0.776 -1.322
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -1.487 -5.780 1.028 0.043 0.061 -0.043 -0.061 0.043 0.061
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.558 -0.870 0.517 -0.358 -0.729 0.358 0.729 -0.358 -0.729
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.870 -3.719 0.496 0.032 0.072 -0.032 -0.072 0.032 0.072
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.222 -0.451 0.232 -0.153 -0.360 0.153 0.360 -0.153 -0.360
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.451 -2.107 0.219 0.020 0.056 -0.020 -0.056 0.020 0.056
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.517 -0.202 0.095 -0.059 -0.155 0.059 0.155 -0.059 -0.155
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.202 -1.004 0.088 0.010 0.032 -0.010 -0.032 0.010 0.032
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.175 -0.071 0.031 -0.019 -0.053 0.019 0.053 -0.019 -0.053
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.071 -0.365 0.029 0.004 0.013 -0.004 -0.013 0.004 0.013
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 74.30 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.800 -3.499 0.525 0.525 -3.499 3.280 3.280 -3.280 -3.280
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.499 -13.723 3.151 -0.199 -0.220 0.257 0.078 -0.257 -0.078
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -20.215 -4.024 1.227 1.227 -4.024 4.126 4.126 -4.126 -4.126
-16.067 -0.250 4.521 4.521 -0.250 4.529 4.529 -4.529 -4.529
2 -4.024 -16.655 4.288 -1.370 -0.328 0.143 -0.102 -0.143 0.102
-0.250 -11.200 6.369 0.766 0.768 -0.169 -0.073 0.169 0.073
chi0(G,G') at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 17.654 0.763 4.577 4.577 0.763 -4.053 -4.053 4.053 4.053
-9.267 -1.262 -0.772 -0.772 -1.262 2.924 2.924 -2.924 -2.924
2 0.763 -2.790 0.933 4.408 -0.375 -0.059 -0.352 0.059 0.352
-1.262 -4.078 1.370 -1.293 -0.130 0.352 0.361 -0.352 -0.361
chi0(G,G') at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.559 1.374 -1.344 -1.344 1.374 -2.094 -2.094 2.094 2.094
-2.055 -1.873 1.379 1.379 -1.873 0.053 0.053 -0.053 -0.053
2 1.374 0.335 -4.906 -1.620 -3.004 0.518 -2.619 -0.518 2.619
-1.873 -7.229 2.548 0.451 -0.377 -0.674 -0.053 0.674 0.053
chi0(G,G') at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.802 0.594 -0.481 -0.481 0.594 -0.498 -0.498 0.498 0.498
-0.098 -0.361 -0.015 -0.015 -0.361 -0.080 -0.080 0.080 0.080
2 0.594 -3.010 -0.775 0.299 -2.343 -0.959 0.648 0.959 -0.648
-0.361 -7.203 -0.532 0.278 -0.958 -0.514 -0.928 0.514 0.928
chi0(G,G') at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.573 0.294 -0.097 -0.097 0.294 -0.118 -0.118 0.118 0.118
-0.007 -0.003 0.001 0.001 -0.003 0.002 0.002 -0.002 -0.002
2 0.294 2.758 -0.141 0.013 -0.135 0.044 0.105 -0.044 -0.105
-0.003 -0.025 0.002 -0.000 0.001 -0.000 -0.001 0.000 0.001
chi0(G,G') at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.168 0.080 -0.028 -0.028 0.080 -0.036 -0.036 0.036 0.036
-0.002 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000
2 0.080 0.651 -0.046 0.002 -0.025 0.010 0.023 -0.010 -0.023
-0.001 -0.004 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.030 0.014 -0.005 -0.005 0.014 -0.007 -0.007 0.007 0.007
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.014 0.111 -0.009 0.000 -0.004 0.002 0.004 -0.002 -0.004
-0.000 -0.001 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
1 -11.658 -3.025 0.638 0.638 -3.025 2.620 2.620 -2.620 -2.620
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.025 -12.174 2.644 -0.253 -0.151 0.109 0.044 -0.109 -0.044
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
1 -6.962 -2.100 0.602 0.602 -2.100 1.605 1.605 -1.605 -1.605
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.100 -9.425 1.820 -0.115 -0.012 -0.011 -0.030 0.011 0.030
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.700 -1.285 0.438 0.438 -1.285 0.859 0.859 -0.859 -0.859
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -1.285 -6.665 1.077 -0.027 0.063 -0.050 -0.083 0.050 0.083
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.836 -0.714 0.258 0.258 -0.714 0.420 0.420 -0.420 -0.420
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.714 -4.264 0.556 -0.004 0.078 -0.048 -0.089 0.048 0.089
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.850 -0.359 0.130 0.130 -0.359 0.191 0.191 -0.191 -0.191
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.359 -2.402 0.256 -0.002 0.061 -0.032 -0.065 0.032 0.065
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.353 -0.157 0.056 0.056 -0.157 0.078 0.078 -0.078 -0.078
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.157 -1.139 0.104 -0.002 0.034 -0.017 -0.035 0.017 0.035
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.119 -0.054 0.019 0.019 -0.054 0.026 0.026 -0.026 -0.026
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.054 -0.413 0.034 -0.001 0.014 -0.006 -0.014 0.006 0.014
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 75.12 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.918 -3.217 -0.181 -3.217 -0.181 0.181 3.217 -0.181 -3.217
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.217 -15.709 3.371 -0.409 0.448 0.366 0.150 -0.366 -0.150
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -20.640 -5.120 -1.244 -5.120 -1.244 1.244 5.120 -1.244 -5.120
-11.647 0.188 -2.806 0.188 -2.806 2.806 -0.188 -2.806 0.188
2 -5.120 -18.526 2.940 0.194 0.337 0.875 0.207 -0.875 -0.207
0.188 -8.089 3.668 3.521 -1.039 1.162 -1.480 -1.162 1.480
chi0(G,G') at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 19.851 5.736 3.071 5.736 3.071 -3.071 -5.736 3.071 5.736
-3.782 -1.574 -0.426 -1.574 -0.426 0.426 1.574 -0.426 -1.574
2 5.736 -3.443 1.062 2.759 1.129 -2.624 -1.531 2.624 1.531
-1.574 -3.446 0.639 -0.460 -0.435 0.574 0.458 -0.574 -0.458
chi0(G,G') at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.986 1.613 -1.373 1.613 -1.373 1.373 -1.613 -1.373 1.613
-1.096 -0.982 1.224 -0.982 1.224 -1.224 0.982 1.224 -0.982
2 1.613 5.832 -9.181 0.452 0.363 2.953 -3.833 -2.953 3.833
-0.982 -8.436 3.506 0.147 0.690 -2.061 0.797 2.061 -0.797
chi0(G,G') at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.870 0.534 -0.114 0.534 -0.114 0.114 -0.534 -0.114 0.534
-0.028 -0.067 -0.009 -0.067 -0.009 0.009 0.067 -0.009 -0.067
2 0.534 -4.451 -3.420 2.808 -1.583 0.130 0.512 -0.130 -0.512
-0.067 -8.863 -2.041 1.421 0.237 -0.137 -1.094 0.137 1.094
chi0(G,G') at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.282 0.154 -0.047 0.154 -0.047 0.047 -0.154 -0.047 0.154
-0.004 -0.002 0.000 -0.002 0.000 -0.000 0.002 0.000 -0.002
2 0.154 2.869 -0.150 -0.052 -0.091 -0.010 0.123 0.010 -0.123
-0.002 -0.025 0.002 0.000 0.001 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.084 0.044 -0.013 0.044 -0.013 0.013 -0.044 -0.013 0.044
-0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.044 0.696 -0.051 -0.013 -0.024 0.000 0.026 -0.000 -0.026
-0.000 -0.004 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.015 0.008 -0.002 0.008 -0.002 0.002 -0.008 -0.002 0.008
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.008 0.120 -0.009 -0.002 -0.004 0.000 0.004 -0.000 -0.004
-0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
1 -8.280 -2.569 -0.102 -2.569 -0.102 0.102 2.569 -0.102 -2.569
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.569 -13.877 2.758 -0.183 0.300 0.270 0.060 -0.270 -0.060
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
1 -4.422 -1.569 0.071 -1.569 0.071 -0.071 1.569 0.071 -1.569
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 -1.569 -10.676 1.940 0.000 0.229 0.092 -0.049 -0.092 0.049
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.127 -0.859 0.120 -0.859 0.120 -0.120 0.859 0.120 -0.859
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 -0.859 -7.485 1.179 0.069 0.204 0.006 -0.107 -0.006 0.107
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.990 -0.441 0.092 -0.441 0.092 -0.092 0.441 0.092 -0.441
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.441 -4.738 0.620 0.068 0.153 -0.011 -0.107 0.011 0.107
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.442 -0.211 0.052 -0.211 0.052 -0.052 0.211 0.052 -0.211
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.211 -2.639 0.287 0.045 0.091 -0.007 -0.076 0.007 0.076
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.180 -0.089 0.024 -0.089 0.024 -0.024 0.089 0.024 -0.089
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.089 -1.239 0.116 0.023 0.044 -0.003 -0.041 0.003 0.041
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.060 -0.030 0.008 -0.030 0.008 -0.008 0.030 0.008 -0.030
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.030 -0.447 0.038 0.008 0.016 -0.001 -0.016 0.001 0.016
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 79.02 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.461 -3.845 -1.995 -3.845 -1.995 1.995 3.845 -1.995 -3.845
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -3.845 -12.921 2.002 0.267 0.209 0.142 0.176 -0.142 -0.176
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -21.961 -3.909 -2.768 -3.909 -2.768 2.768 3.909 -2.768 -3.909
-8.828 1.815 -0.916 1.815 -0.916 0.916 -1.815 -0.916 1.815
2 -3.909 -15.079 2.136 0.733 0.053 0.319 -0.255 -0.319 0.255
1.815 -11.431 1.941 1.915 -0.270 0.388 -3.398 -0.388 3.398
chi0(G,G') at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.344 -0.051 -0.221 -0.051 -0.221 0.221 0.051 -0.221 -0.051
-10.160 -1.788 -1.721 -1.788 -1.721 1.721 1.788 -1.721 -1.788
2 -0.051 -6.171 0.093 1.880 -0.488 -0.564 0.730 0.564 -0.730
-1.788 -3.950 1.081 -0.182 0.360 0.635 -0.391 -0.635 0.391
chi0(G,G') at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 14.463 3.869 6.026 3.869 6.026 -6.026 -3.869 6.026 3.869
-4.017 -1.878 1.470 -1.878 1.470 -1.470 1.878 1.470 -1.878
2 3.869 4.722 -2.736 -0.285 2.160 -2.656 -2.769 2.656 2.769
-1.878 -5.738 1.776 -0.539 0.853 -0.500 1.094 0.500 -1.094
chi0(G,G') at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.578 1.425 -1.159 1.425 -1.159 1.159 -1.425 -1.159 1.425
-0.315 -0.181 -0.021 -0.181 -0.021 0.021 0.181 -0.021 -0.181
2 1.425 -1.295 -1.329 2.349 -1.896 0.454 -0.654 -0.454 0.654
-0.181 -3.099 -0.262 0.769 -0.289 -0.218 -0.311 0.218 0.311
chi0(G,G') at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.175 0.404 0.019 0.404 0.019 -0.019 -0.404 0.019 0.404
-0.012 -0.004 -0.001 -0.004 -0.001 0.001 0.004 -0.001 -0.004
2 0.404 2.679 -0.134 -0.067 -0.053 0.001 0.115 -0.001 -0.115
-0.004 -0.024 0.001 0.001 0.000 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.331 0.108 0.010 0.108 0.010 -0.010 -0.108 0.010 0.108
-0.003 -0.001 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001
2 0.108 0.625 -0.041 -0.014 -0.015 0.000 0.020 -0.000 -0.020
-0.001 -0.004 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.059 0.019 0.002 0.019 0.002 -0.002 -0.019 0.002 0.019
-0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.019 0.107 -0.007 -0.002 -0.003 -0.000 0.003 0.000 -0.003
-0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
1 -14.745 -3.280 -1.792 -3.280 -1.792 1.792 3.280 -1.792 -3.280
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.280 -11.412 1.652 0.292 0.094 0.179 0.046 -0.179 -0.046
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
1 -9.985 -2.408 -1.149 -2.408 -1.149 1.149 2.408 -1.149 -2.408
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.408 -8.860 1.178 0.218 0.078 0.133 -0.016 -0.133 0.016
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.924 -1.564 -0.568 -1.564 -0.568 0.568 1.564 -0.568 -1.564
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -1.564 -6.291 0.742 0.138 0.095 0.067 -0.049 -0.067 0.049
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.191 -0.908 -0.235 -0.908 -0.235 0.235 0.908 -0.235 -0.908
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.908 -4.043 0.413 0.082 0.083 0.025 -0.057 -0.025 0.057
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.560 -0.469 -0.087 -0.469 -0.087 0.087 0.469 -0.087 -0.469
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.469 -2.287 0.203 0.047 0.053 0.007 -0.046 -0.007 0.046
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.670 -0.209 -0.030 -0.209 -0.030 0.030 0.209 -0.030 -0.209
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.209 -1.088 0.086 0.023 0.026 0.002 -0.027 -0.002 0.027
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.229 -0.073 -0.009 -0.073 -0.009 0.009 0.073 -0.009 -0.073
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.073 -0.395 0.029 0.009 0.009 0.000 -0.011 -0.000 0.011
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 74.28 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000,-0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -19.147 -3.837 -1.919 -4.130 -3.525 3.525 4.130 -1.919 -3.837
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.837 -11.192 2.305 0.373 -0.170 -0.447 0.186 -0.361 0.026
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 3.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -25.007 -4.987 -3.669 -4.627 -4.041 4.041 4.627 -3.669 -4.987
-18.946 -2.822 -1.980 0.049 -3.099 3.099 -0.049 -1.980 -2.822
2 -4.987 -13.378 2.859 0.403 -0.448 0.183 0.167 -0.275 -0.086
-2.822 -7.797 4.132 0.914 -1.447 0.327 -1.615 0.937 -1.819
chi0(G,G') at the 3 th omega 8.6667 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.553 -2.798 4.497 1.111 -2.856 2.856 -1.111 4.497 -2.798
-8.246 -0.769 -2.387 -2.548 -1.151 1.151 2.548 -2.387 -0.769
2 -2.798 -5.607 -0.607 -0.276 -0.959 0.982 0.374 3.230 -1.345
-0.769 -3.009 1.247 0.277 0.496 0.297 -0.323 -1.309 0.327
chi0(G,G') at the 4 th omega 15.6000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 15.789 3.262 2.326 1.923 7.178 -7.178 -1.923 2.326 3.262
-6.482 -1.848 0.993 -1.285 -1.018 1.018 1.285 0.993 -1.848
2 3.262 -0.963 -1.674 -0.550 2.938 -1.660 -1.837 0.518 1.341
-1.848 -3.748 0.855 0.094 0.972 -0.109 0.745 0.050 -0.469
chi0(G,G') at the 5 th omega 26.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.672 0.542 -0.754 1.396 1.324 -1.324 -1.396 -0.754 0.542
-0.496 -0.648 0.008 -0.198 0.343 -0.343 0.198 0.008 -0.648
2 0.542 -3.166 -0.799 0.180 -0.701 -2.351 0.180 -0.294 -3.060
-0.648 -3.513 -0.133 -0.177 0.611 -0.764 0.146 -0.013 -1.182
chi0(G,G') at the 6 th omega 43.3333 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.466 0.484 -0.043 0.401 0.228 -0.228 -0.401 -0.043 0.484
-0.014 -0.004 -0.000 -0.004 -0.002 0.002 0.004 -0.000 -0.004
2 0.484 2.358 -0.114 -0.064 -0.058 0.034 0.100 0.001 -0.145
-0.004 -0.021 0.001 0.001 0.000 -0.000 -0.001 -0.000 0.002
chi0(G,G') at the 7 th omega 78.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.406 0.126 -0.009 0.109 0.068 -0.068 -0.109 -0.009 0.126
-0.003 -0.001 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.001
2 0.126 0.543 -0.034 -0.013 -0.013 0.006 0.018 0.000 -0.024
-0.001 -0.003 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 182.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.072 0.022 -0.001 0.019 0.012 -0.012 -0.019 -0.001 0.022
-0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.022 0.092 -0.006 -0.002 -0.002 0.001 0.003 0.000 -0.004
-0.000 -0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 3.2500 [eV]
1 2 3 4 5 6 7 8 9
1 -15.883 -3.360 -1.491 -3.433 -2.988 2.988 3.433 -1.491 -3.360
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.360 -9.803 1.772 0.340 -0.123 -0.234 0.080 -0.218 0.062
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 7.4286 [eV]
1 2 3 4 5 6 7 8 9
1 -10.848 -2.479 -0.698 -2.475 -2.115 2.115 2.475 -0.698 -2.479
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.479 -7.551 1.144 0.237 -0.023 -0.111 -0.009 -0.094 0.084
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 13.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.648 -1.646 -0.218 -1.605 -1.299 1.299 1.605 -0.218 -1.646
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 -1.646 -5.358 0.672 0.142 0.034 -0.053 -0.047 -0.038 0.091
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.8000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.700 -0.984 -0.035 -0.933 -0.704 0.704 0.933 -0.035 -0.984
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.984 -3.454 0.357 0.081 0.046 -0.028 -0.053 -0.014 0.082
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 32.5000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.853 -0.522 0.010 -0.481 -0.339 0.339 0.481 0.010 -0.522
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.522 -1.963 0.171 0.044 0.036 -0.016 -0.042 -0.005 0.059
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 52.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.807 -0.236 0.011 -0.213 -0.143 0.143 0.213 0.011 -0.236
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.236 -0.938 0.072 0.021 0.020 -0.009 -0.024 -0.002 0.033
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 91.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.278 -0.083 0.005 -0.074 -0.048 0.048 0.074 0.005 -0.083
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.083 -0.342 0.024 0.008 0.008 -0.003 -0.010 -0.000 0.013
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 74.68 [%]
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 2, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 2
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
2) -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.75000
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 16
- Number of bands treated by each node ~16
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 1.428571E+01 0.000000E+00
3 2.857143E+01 0.000000E+00
4 4.285714E+01 0.000000E+00
5 5.714286E+01 0.000000E+00
6 7.142857E+01 0.000000E+00
7 8.571429E+01 0.000000E+00
8 1.000000E+02 0.000000E+00
9 0.000000E+00 2.794799E+00
10 0.000000E+00 6.791276E+00
11 0.000000E+00 1.250612E+01
12 0.000000E+00 2.067816E+01
13 0.000000E+00 3.236393E+01
14 0.000000E+00 4.907422E+01
15 0.000000E+00 7.296942E+01
16 0.000000E+00 1.071388E+02
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
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 -16.925 4.726 -0.104 0.489 0.104 -0.489 -0.104 0.489
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 2 th omega 14.2857 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 -12.821 4.872 4.129 0.845 -4.129 -0.845 4.129 0.845
0.000 -6.662 1.617 0.630 -0.055 -0.630 0.055 0.630 -0.055
chi0(G,G') at the 3 th omega 28.5714 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 10.389 0.492 -0.031 -0.782 0.031 0.782 -0.031 -0.782
-0.000 -1.036 -0.046 -0.172 0.311 0.172 -0.311 -0.172 0.311
chi0(G,G') at the 4 th omega 42.8571 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 2.746 -0.128 0.010 -0.119 -0.010 0.119 0.010 -0.119
0.000 -0.024 0.002 -0.000 0.001 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 5 th omega 57.1429 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 1.347 -0.085 -0.001 -0.059 0.001 0.059 -0.001 -0.059
0.000 -0.010 0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 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 0.817 -0.056 -0.002 -0.036 0.002 0.036 -0.002 -0.036
0.000 -0.005 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 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 0.552 -0.040 -0.001 -0.024 0.001 0.024 -0.001 -0.024
0.000 -0.004 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 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 0.400 -0.030 -0.001 -0.017 0.001 0.017 -0.001 -0.017
0.000 -0.003 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [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 -15.494 3.975 -0.051 0.447 0.051 -0.447 -0.051 0.447
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [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 -12.057 2.562 0.051 0.357 -0.051 -0.357 0.051 0.357
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [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 -8.230 1.410 0.070 0.280 -0.070 -0.280 0.070 0.280
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [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 -4.970 0.676 0.043 0.192 -0.043 -0.192 0.043 0.192
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [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 -2.706 0.298 0.019 0.112 -0.019 -0.112 0.019 0.112
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [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 -1.372 0.130 0.008 0.058 -0.008 -0.058 0.008 0.058
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [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 -0.670 0.058 0.003 0.029 -0.003 -0.029 0.003 0.029
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 22.7437
dielectric constant without local fields = 23.6018
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 52.53 [%]
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
0.044 0.005 -0.005 -0.014 0.014 -0.014 0.014 -0.005 0.005
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
0.044 0.005 -0.005 -0.014 0.014 -0.014 0.014 -0.005 0.005
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-1.381 0.006 -0.006 -0.017 0.017 -0.017 0.017 -0.006 0.006
-0.221 -0.015 0.015 0.046 -0.046 0.046 -0.046 0.015 -0.015
1 2 3 4 5 6 7 8 9
-1.381 0.006 -0.006 -0.017 0.017 -0.017 0.017 -0.006 0.006
-0.221 -0.015 0.015 0.046 -0.046 0.046 -0.046 0.015 -0.015
Upper and lower wings at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.828 -0.046 0.046 0.137 -0.137 0.137 -0.137 0.046 -0.046
-0.088 0.002 -0.002 -0.007 0.007 -0.007 0.007 -0.002 0.002
1 2 3 4 5 6 7 8 9
1.828 -0.046 0.046 0.137 -0.137 0.137 -0.137 0.046 -0.046
-0.088 0.002 -0.002 -0.007 0.007 -0.007 0.007 -0.002 0.002
Upper and lower wings at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.225 -0.009 0.009 0.027 -0.027 0.027 -0.027 0.009 -0.009
-0.007 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
1.225 -0.009 0.009 0.027 -0.027 0.027 -0.027 0.009 -0.009
-0.007 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.113 -0.004 0.004 0.013 -0.013 0.013 -0.013 0.004 -0.004
-0.003 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
1.113 -0.004 0.004 0.013 -0.013 0.013 -0.013 0.004 -0.004
-0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.069 -0.002 0.002 0.007 -0.007 0.007 -0.007 0.002 -0.002
-0.002 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
1.069 -0.002 0.002 0.007 -0.007 0.007 -0.007 0.002 -0.002
-0.002 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.047 -0.002 0.002 0.005 -0.005 0.005 -0.005 0.002 -0.002
-0.001 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
1.047 -0.002 0.002 0.005 -0.005 0.005 -0.005 0.002 -0.002
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.034 -0.001 0.001 0.004 -0.004 0.004 -0.004 0.001 -0.001
-0.001 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
1.034 -0.001 0.001 0.004 -0.004 0.004 -0.004 0.001 -0.001
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
0.072 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
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
0.072 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
0.176 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
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
0.176 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
0.365 0.011 -0.011 -0.033 0.033 -0.033 0.033 -0.011 0.011
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
0.365 0.011 -0.011 -0.033 0.033 -0.033 0.033 -0.011 0.011
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
0.589 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
-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
0.589 0.010 -0.010 -0.029 0.029 -0.029 0.029 -0.010 0.010
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
0.770 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
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
0.770 0.006 -0.006 -0.019 0.019 -0.019 0.019 -0.006 0.006
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
0.883 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
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
0.883 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
0.943 0.002 -0.002 -0.006 0.006 -0.006 0.006 -0.002 0.002
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
0.943 0.002 -0.002 -0.006 0.006 -0.006 0.006 -0.002 0.002
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 16 th omega 0.0000 107.1388 [eV]
1 2 3 4 5 6 7 8 9
0.972 0.001 -0.001 -0.003 0.003 -0.003 0.003 -0.001 0.001
-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
0.972 0.001 -0.001 -0.003 0.003 -0.003 0.003 -0.001 0.001
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.524 -3.058 4.061 -2.760 -3.555 2.760 3.555 -2.760 -3.555
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
2 -3.058 -11.713 3.588 0.169 -0.166 -0.169 0.166 0.169 -0.166
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.481 -0.353 -4.354 2.919 2.737 -2.919 -2.737 2.919 2.737
-3.398 -3.157 0.062 0.608 -0.916 -0.608 0.916 0.608 -0.916
2 -0.353 -3.414 -6.257 0.857 1.688 -0.857 -1.688 0.857 1.688
-3.157 -14.411 0.623 1.852 0.567 -1.852 -0.567 1.852 0.567
chi0(G,G') at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.433 1.823 -0.347 0.154 0.951 -0.154 -0.951 0.154 0.951
-0.075 -0.426 0.001 -0.015 -0.030 0.015 0.030 -0.015 -0.030
2 1.823 24.074 -0.090 1.116 0.701 -1.116 -0.701 1.116 0.701
-0.426 -11.163 -0.086 -0.205 0.271 0.205 -0.271 -0.205 0.271
chi0(G,G') at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.893 0.412 -0.148 0.078 0.281 -0.078 -0.281 0.078 0.281
-0.010 -0.004 0.002 -0.001 -0.003 0.001 0.003 -0.001 -0.003
2 0.412 2.563 -0.124 -0.025 -0.127 0.025 0.127 -0.025 -0.127
-0.004 -0.023 0.002 0.000 0.001 -0.000 -0.001 0.000 0.001
chi0(G,G') at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.479 0.207 -0.082 0.046 0.148 -0.046 -0.148 0.046 0.148
-0.005 -0.002 0.001 -0.001 -0.001 0.001 0.001 -0.001 -0.001
2 0.207 1.180 -0.072 -0.012 -0.050 0.012 0.050 -0.012 -0.050
-0.002 -0.008 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.300 0.127 -0.052 0.030 0.093 -0.030 -0.093 0.030 0.093
-0.003 -0.001 0.001 -0.000 -0.001 0.000 0.001 -0.000 -0.001
2 0.127 0.702 -0.046 -0.007 -0.028 0.007 0.028 -0.007 -0.028
-0.001 -0.004 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.206 0.086 -0.036 0.021 0.063 -0.021 -0.063 0.021 0.063
-0.002 -0.001 0.000 -0.000 -0.001 0.000 0.001 -0.000 -0.001
2 0.086 0.470 -0.032 -0.005 -0.018 0.005 0.018 -0.005 -0.018
-0.001 -0.003 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.151 0.063 -0.026 0.016 0.046 -0.016 -0.046 0.016 0.046
-0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.063 0.339 -0.024 -0.003 -0.013 0.003 0.013 -0.003 -0.013
-0.000 -0.002 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
1 -12.846 -2.917 3.482 -2.468 -3.082 2.468 3.082 -2.468 -3.082
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
2 -2.917 -10.728 3.097 0.112 -0.091 -0.112 0.091 0.112 -0.091
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
1 -8.944 -2.344 2.231 -1.617 -2.252 1.617 2.252 -1.617 -2.252
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -2.344 -8.464 2.044 0.058 -0.001 -0.058 0.001 0.058 -0.001
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
1 -5.109 -1.542 1.137 -0.820 -1.378 0.820 1.378 -0.820 -1.378
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -1.542 -5.953 1.083 0.043 0.059 -0.043 -0.059 0.043 0.059
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
1 -2.581 -0.876 0.523 -0.362 -0.735 0.362 0.735 -0.362 -0.735
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.876 -3.743 0.501 0.032 0.072 -0.032 -0.072 0.032 0.072
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
1 -1.231 -0.454 0.234 -0.154 -0.363 0.154 0.363 -0.154 -0.363
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.454 -2.120 0.221 0.020 0.056 -0.020 -0.056 0.020 0.056
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.576 -0.224 0.106 -0.067 -0.173 0.067 0.173 -0.067 -0.173
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.224 -1.107 0.098 0.011 0.034 -0.011 -0.034 0.011 0.034
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
1 -0.270 -0.108 0.049 -0.030 -0.082 0.030 0.082 -0.030 -0.082
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.108 -0.550 0.045 0.005 0.019 -0.005 -0.019 0.005 0.019
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 74.30 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.800 -3.499 0.525 0.525 -3.499 3.280 3.280 -3.280 -3.280
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.499 -13.723 3.151 -0.199 -0.220 0.257 0.078 -0.257 -0.078
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.516 0.413 0.309 0.309 0.413 -3.166 -3.166 3.166 3.166
-1.778 -1.600 0.868 0.868 -1.600 0.947 0.947 -0.947 -0.947
2 0.413 -12.524 -2.154 5.177 0.569 -0.679 -0.166 0.679 0.166
-1.600 -8.779 2.245 1.168 2.023 0.677 0.673 -0.677 -0.673
chi0(G,G') at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.544 0.988 -0.338 -0.338 0.988 -0.361 -0.361 0.361 0.361
-0.062 -0.177 0.011 0.011 -0.177 -0.022 -0.022 0.022 0.022
2 0.988 13.543 -0.571 -0.333 1.489 -1.326 -0.877 1.326 0.877
-0.177 -6.822 -0.290 0.055 -1.003 0.572 -0.044 -0.572 0.044
chi0(G,G') at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.587 0.303 -0.100 -0.100 0.303 -0.121 -0.121 0.121 0.121
-0.007 -0.003 0.001 0.001 -0.003 0.002 0.002 -0.002 -0.002
2 0.303 2.852 -0.144 0.014 -0.141 0.046 0.109 -0.046 -0.109
-0.003 -0.026 0.002 -0.000 0.001 -0.000 -0.001 0.000 0.001
chi0(G,G') at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.318 0.156 -0.053 -0.053 0.156 -0.067 -0.067 0.067 0.067
-0.004 -0.001 0.000 0.000 -0.001 0.001 0.001 -0.001 -0.001
2 0.156 1.324 -0.085 0.004 -0.055 0.021 0.048 -0.021 -0.048
-0.001 -0.009 0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.201 0.096 -0.033 -0.033 0.096 -0.043 -0.043 0.043 0.043
-0.002 -0.001 0.000 0.000 -0.001 0.001 0.001 -0.001 -0.001
2 0.096 0.790 -0.055 0.002 -0.031 0.012 0.028 -0.012 -0.028
-0.001 -0.005 0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.138 0.066 -0.023 -0.023 0.066 -0.030 -0.030 0.030 0.030
-0.002 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000
2 0.066 0.530 -0.038 0.001 -0.020 0.008 0.019 -0.008 -0.019
-0.001 -0.003 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.101 0.048 -0.017 -0.017 0.048 -0.022 -0.022 0.022 0.022
-0.001 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.048 0.382 -0.028 0.001 -0.014 0.006 0.013 -0.006 -0.013
-0.000 -0.002 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
1 -12.267 -3.127 0.631 0.631 -3.127 2.748 2.748 -2.748 -2.748
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.127 -12.482 2.742 -0.262 -0.169 0.131 0.052 -0.131 -0.052
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
1 -7.533 -2.226 0.616 0.616 -2.226 1.732 1.732 -1.732 -1.732
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.226 -9.812 1.932 -0.133 -0.028 0.000 -0.019 -0.000 0.019
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
1 -3.895 -1.339 0.453 0.453 -1.339 0.904 0.904 -0.904 -0.904
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -1.339 -6.867 1.127 -0.031 0.059 -0.049 -0.080 0.049 0.080
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
1 -1.854 -0.720 0.260 0.260 -0.720 0.425 0.425 -0.425 -0.425
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.720 -4.292 0.562 -0.005 0.078 -0.048 -0.090 0.048 0.090
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
1 -0.856 -0.361 0.131 0.131 -0.361 0.192 0.192 -0.192 -0.192
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.361 -2.417 0.258 -0.002 0.061 -0.033 -0.065 0.033 0.065
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.394 -0.175 0.063 0.063 -0.175 0.087 0.087 -0.087 -0.087
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.175 -1.257 0.116 -0.002 0.037 -0.018 -0.038 0.018 0.038
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
1 -0.183 -0.083 0.030 0.030 -0.083 0.040 0.040 -0.040 -0.040
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.083 -0.623 0.053 -0.001 0.020 -0.009 -0.020 0.009 0.020
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 75.12 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.918 -3.217 -0.181 -3.217 -0.181 0.181 3.217 -0.181 -3.217
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.217 -15.709 3.371 -0.409 0.448 0.366 0.150 -0.366 -0.150
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.443 1.411 0.185 1.411 0.185 -0.185 -1.411 0.185 1.411
-0.838 -1.226 0.848 -1.226 0.848 -0.848 1.226 0.848 -1.226
2 1.411 -7.419 0.686 2.984 0.187 -2.253 0.287 2.253 -0.287
-1.226 -8.901 4.331 -0.012 1.233 0.037 1.351 -0.037 -1.351
chi0(G,G') at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.722 0.375 -0.192 0.375 -0.192 0.192 -0.375 -0.192 0.375
-0.028 0.025 0.017 0.025 0.017 -0.017 -0.025 0.017 0.025
2 0.375 13.990 -0.085 1.885 -0.093 0.091 -0.579 -0.091 0.579
0.025 -6.698 -0.501 -1.123 -0.296 -0.040 -0.233 0.040 0.233
chi0(G,G') at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.289 0.158 -0.048 0.158 -0.048 0.048 -0.158 -0.048 0.158
-0.004 -0.002 0.000 -0.002 0.000 -0.000 0.002 0.000 -0.002
2 0.158 2.963 -0.153 -0.054 -0.094 -0.011 0.128 0.011 -0.128
-0.002 -0.026 0.002 0.000 0.001 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.158 0.084 -0.025 0.084 -0.025 0.025 -0.084 -0.025 0.084
-0.002 -0.001 0.000 -0.001 0.000 -0.000 0.001 0.000 -0.001
2 0.084 1.406 -0.093 -0.027 -0.048 -0.001 0.056 0.001 -0.056
-0.001 -0.010 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.100 0.052 -0.015 0.052 -0.015 0.015 -0.052 -0.015 0.052
-0.001 -0.001 0.000 -0.001 0.000 -0.000 0.001 0.000 -0.001
2 0.052 0.844 -0.061 -0.016 -0.029 -0.000 0.032 0.000 -0.032
-0.001 -0.005 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.069 0.036 -0.010 0.036 -0.010 0.010 -0.036 -0.010 0.036
-0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.036 0.568 -0.042 -0.011 -0.020 0.000 0.021 -0.000 -0.021
-0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.051 0.026 -0.008 0.026 -0.008 0.008 -0.026 -0.008 0.026
-0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.026 0.410 -0.031 -0.008 -0.014 0.000 0.015 -0.000 -0.015
-0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
1 -8.805 -2.696 -0.126 -2.696 -0.126 0.126 2.696 -0.126 -2.696
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.696 -14.239 2.860 -0.215 0.319 0.292 0.075 -0.292 -0.075
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
1 -4.862 -1.692 0.054 -1.692 0.054 -0.054 1.692 0.054 -1.692
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 -1.692 -11.125 2.052 -0.018 0.233 0.112 -0.036 -0.112 0.036
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
1 -2.253 -0.902 0.120 -0.902 0.120 -0.120 0.902 0.120 -0.902
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 -0.902 -7.719 1.232 0.067 0.207 0.009 -0.105 -0.009 0.105
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
1 -1.000 -0.445 0.093 -0.445 0.093 -0.093 0.445 0.093 -0.445
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.445 -4.770 0.626 0.068 0.153 -0.011 -0.108 0.011 0.108
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
1 -0.445 -0.212 0.053 -0.212 0.053 -0.053 0.212 0.053 -0.212
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.212 -2.655 0.289 0.045 0.092 -0.007 -0.076 0.007 0.076
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.202 -0.100 0.027 -0.100 0.027 -0.027 0.100 0.027 -0.100
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.100 -1.369 0.130 0.025 0.048 -0.003 -0.044 0.003 0.044
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
1 -0.093 -0.047 0.013 -0.047 0.013 -0.013 0.047 0.013 -0.047
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.047 -0.675 0.059 0.013 0.024 -0.001 -0.023 0.001 0.023
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 79.02 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -17.461 -3.845 -1.995 -3.845 -1.995 1.995 3.845 -1.995 -3.845
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -3.845 -12.921 2.002 0.267 0.209 0.142 0.176 -0.142 -0.176
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 13.249 2.713 3.553 2.713 3.553 -3.553 -2.713 3.553 2.713
-8.122 -3.734 1.144 -3.734 1.144 -1.144 3.734 1.144 -3.734
2 2.713 -4.358 -1.044 3.032 0.972 -0.220 -0.811 0.220 0.811
-3.734 -11.945 3.820 -6.688 2.625 -0.387 -0.474 0.387 0.474
chi0(G,G') at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.444 1.183 -0.178 1.183 -0.178 0.178 -1.183 -0.178 1.183
-0.108 -0.118 -0.003 -0.118 -0.003 0.003 0.118 -0.003 -0.118
2 1.183 15.635 -0.360 0.786 0.453 0.534 1.125 -0.534 -1.125
-0.118 -7.808 -0.087 -0.703 -0.515 0.011 0.027 -0.011 -0.027
chi0(G,G') at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.205 0.415 0.019 0.415 0.019 -0.019 -0.415 0.019 0.415
-0.012 -0.004 -0.001 -0.004 -0.001 0.001 0.004 -0.001 -0.004
2 0.415 2.772 -0.137 -0.070 -0.055 0.001 0.121 -0.001 -0.121
-0.004 -0.025 0.001 0.001 0.000 0.000 -0.001 -0.000 0.001
chi0(G,G') at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.637 0.211 0.016 0.211 0.016 -0.016 -0.211 0.016 0.211
-0.006 -0.002 -0.000 -0.002 -0.000 0.000 0.002 -0.000 -0.002
2 0.211 1.277 -0.077 -0.030 -0.029 0.000 0.045 -0.000 -0.045
-0.002 -0.009 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.397 0.130 0.011 0.130 0.011 -0.011 -0.130 0.011 0.130
-0.004 -0.001 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001
2 0.130 0.760 -0.049 -0.017 -0.018 0.000 0.025 -0.000 -0.025
-0.001 -0.005 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.272 0.089 0.008 0.089 0.008 -0.008 -0.089 0.008 0.089
-0.002 -0.001 -0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001
2 0.089 0.509 -0.034 -0.011 -0.012 -0.000 0.016 0.000 -0.016
-0.001 -0.003 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.199 0.064 0.006 0.064 0.006 -0.006 -0.064 0.006 0.064
-0.002 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.064 0.367 -0.025 -0.008 -0.009 -0.000 0.011 0.000 -0.011
-0.000 -0.002 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
1 -15.289 -3.379 -1.851 -3.379 -1.851 1.851 3.379 -1.851 -3.379
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.379 -11.702 1.711 0.296 0.105 0.179 0.059 -0.179 -0.059
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
1 -10.624 -2.530 -1.243 -2.530 -1.243 1.243 2.530 -1.243 -2.530
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.530 -9.219 1.242 0.230 0.076 0.142 -0.010 -0.142 0.010
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
1 -6.190 -1.623 -0.604 -1.623 -0.604 0.604 1.623 -0.604 -1.623
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -1.623 -6.480 0.772 0.143 0.094 0.072 -0.047 -0.072 0.047
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
1 -3.218 -0.915 -0.238 -0.915 -0.238 0.238 0.915 -0.238 -0.915
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.915 -4.069 0.416 0.083 0.083 0.025 -0.057 -0.025 0.057
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
1 -1.571 -0.472 -0.088 -0.472 -0.088 0.088 0.472 -0.088 -0.472
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.472 -2.301 0.204 0.047 0.053 0.007 -0.046 -0.007 0.046
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.746 -0.232 -0.034 -0.232 -0.034 0.034 0.232 -0.034 -0.232
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.232 -1.200 0.096 0.025 0.029 0.002 -0.029 -0.002 0.029
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
1 -0.352 -0.111 -0.014 -0.111 -0.014 0.014 0.111 -0.014 -0.111
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.111 -0.597 0.045 0.013 0.014 0.001 -0.016 -0.001 0.016
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 74.28 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000,-0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -19.147 -3.837 -1.919 -4.130 -3.525 3.525 4.130 -1.919 -3.837
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.837 -11.192 2.305 0.373 -0.170 -0.447 0.186 -0.361 0.026
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 14.2857 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.253 1.126 2.882 -0.050 1.781 -1.781 0.050 2.882 1.126
-10.092 -1.351 1.229 -2.864 -2.899 2.899 2.864 1.229 -1.351
2 1.126 -5.616 -2.594 0.484 1.353 0.701 0.647 2.142 0.818
-1.351 -4.494 0.932 0.618 -0.609 -0.282 0.018 0.117 0.254
chi0(G,G') at the 3 th omega 28.5714 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.480 1.626 -0.328 1.315 0.463 -0.463 -1.315 -0.328 1.626
-0.195 -0.403 -0.010 -0.046 0.118 -0.118 0.046 -0.010 -0.403
2 1.626 8.156 -0.521 0.755 0.929 0.495 1.377 -0.198 2.054
-0.403 -5.084 -0.017 -0.181 -0.071 -0.211 -0.494 0.062 -0.793
chi0(G,G') at the 4 th omega 42.8571 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.505 0.498 -0.044 0.412 0.233 -0.233 -0.412 -0.044 0.498
-0.015 -0.005 -0.000 -0.004 -0.002 0.002 0.004 -0.000 -0.005
2 0.498 2.442 -0.117 -0.067 -0.060 0.036 0.104 0.001 -0.152
-0.005 -0.023 0.001 0.001 0.000 -0.000 -0.001 -0.000 0.002
chi0(G,G') at the 5 th omega 57.1429 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.787 0.248 -0.020 0.213 0.129 -0.129 -0.213 -0.020 0.248
-0.007 -0.002 -0.000 -0.002 -0.001 0.001 0.002 -0.000 -0.002
2 0.248 1.113 -0.065 -0.028 -0.027 0.013 0.040 0.001 -0.055
-0.002 -0.008 0.001 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 6 th omega 71.4286 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.488 0.152 -0.011 0.132 0.081 -0.081 -0.132 -0.011 0.152
-0.004 -0.001 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.001
2 0.152 0.661 -0.041 -0.016 -0.016 0.007 0.022 0.001 -0.030
-0.001 -0.004 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 7 th omega 85.7143 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.334 0.103 -0.007 0.090 0.056 -0.056 -0.090 -0.007 0.103
-0.003 -0.001 -0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.001
2 0.103 0.442 -0.028 -0.011 -0.010 0.005 0.014 0.000 -0.019
-0.001 -0.003 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 8 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.243 0.075 -0.005 0.065 0.041 -0.041 -0.065 -0.005 0.075
-0.002 -0.001 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.001
2 0.075 0.318 -0.021 -0.008 -0.007 0.003 0.010 0.000 -0.014
-0.001 -0.002 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 2.7948 [eV]
1 2 3 4 5 6 7 8 9
1 -16.500 -3.459 -1.589 -3.551 -3.088 3.088 3.551 -1.589 -3.459
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -3.459 -10.065 1.860 0.349 -0.136 -0.258 0.095 -0.239 0.057
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 10 th omega 0.0000 6.7913 [eV]
1 2 3 4 5 6 7 8 9
1 -11.506 -2.601 -0.793 -2.604 -2.236 2.236 2.604 -0.793 -2.601
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 -2.601 -7.862 1.221 0.252 -0.035 -0.123 -0.000 -0.107 0.082
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 11 th omega 0.0000 12.5061 [eV]
1 2 3 4 5 6 7 8 9
1 -6.927 -1.705 -0.243 -1.666 -1.355 1.355 1.666 -0.243 -1.705
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 -1.705 -5.518 0.702 0.148 0.031 -0.056 -0.045 -0.040 0.091
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 12 th omega 0.0000 20.6782 [eV]
1 2 3 4 5 6 7 8 9
1 -3.731 -0.992 -0.036 -0.940 -0.710 0.710 0.940 -0.036 -0.992
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.992 -3.477 0.361 0.082 0.046 -0.029 -0.054 -0.015 0.082
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 13 th omega 0.0000 32.3639 [eV]
1 2 3 4 5 6 7 8 9
1 -1.866 -0.525 0.009 -0.484 -0.342 0.342 0.484 0.009 -0.525
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.525 -1.975 0.172 0.045 0.036 -0.016 -0.042 -0.005 0.059
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 14 th omega 0.0000 49.0742 [eV]
1 2 3 4 5 6 7 8 9
1 -0.898 -0.262 0.011 -0.237 -0.159 0.159 0.237 0.011 -0.262
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.262 -1.034 0.080 0.023 0.021 -0.009 -0.026 -0.002 0.036
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 72.9694 [eV]
1 2 3 4 5 6 7 8 9
1 -0.426 -0.127 0.007 -0.113 -0.074 0.074 0.113 0.007 -0.127
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
2 -0.127 -0.515 0.037 0.012 0.011 -0.005 -0.014 -0.001 0.019
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 74.68 [%]
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 6, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
mkfilename : getscr/=0, take file _SCR from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
5) -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.18750
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5249 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5606 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.0000 0.5000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 169
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 169
number of bands 20
number of q-points in IBZ 6
number of frequencies 16
number of real frequencies 8
number of imag frequencies 8
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.525
QP_gap : 2.960
Delta_QP_KS: 0.435
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.075 -10.457 -17.007 8.262 0.547 -0.829 -9.521 0.935 -5.140
1 0.000 0.000 0.000 1.607 0.000 0.000 0.879 0.879 0.879
2 6.101 -11.283 -12.655 1.902 0.774 -0.292 -10.873 0.410 6.511
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 6.101 -11.283 -12.655 1.902 0.774 -0.292 -10.873 0.410 6.511
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 6.101 -11.283 -12.655 1.902 0.774 -0.292 -10.873 0.410 6.511
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.626 -10.083 -5.602 -3.356 0.751 -0.332 -9.238 0.845 9.471
5 0.000 0.000 0.000 -0.022 0.000 0.000 -0.016 -0.016 -0.016
6 8.626 -10.083 -5.602 -3.356 0.751 -0.332 -9.238 0.845 9.471
6 0.000 0.000 0.000 -0.022 0.000 0.000 -0.016 -0.016 -0.016
7 8.626 -10.083 -5.602 -3.356 0.751 -0.332 -9.238 0.845 9.471
7 0.000 0.000 0.000 -0.022 0.000 0.000 -0.016 -0.016 -0.016
...
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 6, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
5) -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.18750
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5249 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5606 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.0000 0.5000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 169
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 169
number of bands 20
number of q-points in IBZ 6
number of frequencies 16
number of real frequencies 8
number of imag frequencies 8
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 7, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.525
QP_gap : 2.985
Delta_QP_KS: 0.460
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.075 -10.457 -17.007 5.870 0.704 -0.420 -10.936 -0.479 -6.555
1 0.000 0.000 0.000 1.918 0.000 0.000 1.351 1.351 1.351
2 6.101 -11.283 -12.655 1.900 0.778 -0.286 -10.872 0.411 6.512
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 6.101 -11.283 -12.655 1.900 0.778 -0.286 -10.872 0.411 6.512
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 6.101 -11.283 -12.655 1.900 0.778 -0.286 -10.872 0.411 6.512
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.626 -10.083 -5.602 -3.338 0.762 -0.313 -9.213 0.870 9.497
5 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
6 8.626 -10.083 -5.602 -3.338 0.762 -0.313 -9.213 0.870 9.497
6 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
7 8.626 -10.083 -5.602 -3.338 0.762 -0.313 -9.213 0.870 9.497
7 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
...
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 6, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
5) -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.18750
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5249 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5606 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.0000 0.5000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 169
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 169
number of bands 20
number of q-points in IBZ 6
number of frequencies 16
number of real frequencies 8
number of imag frequencies 8
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 8, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.525
QP_gap : 2.982
Delta_QP_KS: 0.457
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.075 -10.457 -17.007 5.853 0.709 -0.411 -10.951 -0.495 -6.570
1 0.000 0.000 0.000 1.918 0.000 0.000 1.359 1.359 1.359
2 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
5 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
6 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
6 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
7 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
7 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
...
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 2, nkpt: 6, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
5) -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.18750
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5249 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5606 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.0000 0.5000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 169
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 169
number of bands 20
number of q-points in IBZ 6
number of frequencies 16
number of real frequencies 8
number of imag frequencies 8
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.525
QP_gap : 2.982
Delta_QP_KS: 0.457
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.075 -10.457 -17.007 5.853 0.708 -0.411 -10.951 -0.495 -6.570
1 0.000 0.000 0.000 1.918 0.000 0.000 1.359 1.359 1.359
2 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
5 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
6 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
6 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
7 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
7 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
...
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 2, nkpt: 6, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
5) -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.18750
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.37500
4) 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.09375
6) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030332
r_s = 1.9892
omega_plasma = 16.8000 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5249 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.5606 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.0000 0.5000
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 169
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 169
number of bands 20
number of q-points in IBZ 6
number of frequencies 16
number of real frequencies 8
number of imag frequencies 8
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 10, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.525
QP_gap : 2.982
Delta_QP_KS: 0.457
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.075 -10.457 -17.007 5.853 0.708 -0.411 -10.951 -0.495 -6.570
1 0.000 0.000 0.000 1.918 0.000 0.000 1.359 1.359 1.359
2 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 6.101 -11.283 -12.655 1.905 0.782 -0.278 -10.866 0.417 6.518
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
5 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
6 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
6 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
7 8.626 -10.083 -5.602 -3.341 0.767 -0.304 -9.209 0.874 9.501
7 0.000 0.000 0.000 -0.019 0.000 0.000 -0.015 -0.015 -0.015
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
amu 2.80855000E+01
bdgw6 1 7
bdgw7 1 7
bdgw8 1 7
bdgw9 1 7
bdgw10 1 7
cd_frqim_method1 1
cd_frqim_method2 1
cd_frqim_method3 1
cd_frqim_method4 1
cd_frqim_method5 1
cd_frqim_method6 1
cd_frqim_method7 2
cd_frqim_method8 3
cd_frqim_method9 4
cd_frqim_method10 5
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
diemac4 1.00000000E+06
diemac5 1.00000000E+06
diemac6 1.00000000E+06
diemac7 1.00000000E+06
diemac8 1.00000000E+06
diemac9 1.00000000E+06
diemac10 1.00000000E+06
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 1.50000000E+00 Hartree
ecuteps5 1.50000000E+00 Hartree
ecuteps6 1.50000000E+00 Hartree
ecuteps7 1.50000000E+00 Hartree
ecuteps8 1.50000000E+00 Hartree
ecuteps9 1.50000000E+00 Hartree
ecuteps10 1.50000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 0.00000000E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 6.00000000E+00 Hartree
ecutsigx7 6.00000000E+00 Hartree
ecutsigx8 6.00000000E+00 Hartree
ecutsigx9 6.00000000E+00 Hartree
ecutsigx10 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 0.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
ecutwfn6 6.00000000E+00 Hartree
ecutwfn7 6.00000000E+00 Hartree
ecutwfn8 6.00000000E+00 Hartree
ecutwfn9 6.00000000E+00 Hartree
ecutwfn10 6.00000000E+00 Hartree
etotal1 -8.8576357166E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
etotal7 0.0000000000E+00
etotal8 0.0000000000E+00
etotal9 0.0000000000E+00
etotal10 0.0000000000E+00
fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
freqim_alpha1 5.00000000E+00
freqim_alpha2 5.00000000E+00
freqim_alpha3 5.00000000E+00
freqim_alpha4 5.00000000E+00
freqim_alpha5 6.00000000E+00
freqim_alpha6 5.00000000E+00
freqim_alpha7 5.00000000E+00
freqim_alpha8 5.00000000E+00
freqim_alpha9 5.00000000E+00
freqim_alpha10 5.00000000E+00
getden1 0
getden2 1
getden3 1
getden4 0
getden5 0
getden6 0
getden7 0
getden8 0
getden9 0
getden10 0
getscr1 0
getscr2 0
getscr3 0
getscr4 0
getscr5 0
getscr6 5
getscr7 4
getscr8 4
getscr9 4
getscr10 4
getwfk1 0
getwfk2 0
getwfk3 0
getwfk4 2
getwfk5 2
getwfk6 3
getwfk7 3
getwfk8 3
getwfk9 3
getwfk10 3
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 2
gwcalctyp5 2
gwcalctyp6 2
gwcalctyp7 2
gwcalctyp8 2
gwcalctyp9 2
gwcalctyp10 2
gw_frqim_inzgrid1 0
gw_frqim_inzgrid2 0
gw_frqim_inzgrid3 0
gw_frqim_inzgrid4 1
gw_frqim_inzgrid5 0
gw_frqim_inzgrid6 0
gw_frqim_inzgrid7 0
gw_frqim_inzgrid8 0
gw_frqim_inzgrid9 0
gw_frqim_inzgrid10 0
gw_frqre_inzgrid1 0
gw_frqre_inzgrid2 0
gw_frqre_inzgrid3 0
gw_frqre_inzgrid4 1
gw_frqre_inzgrid5 0
gw_frqre_inzgrid6 0
gw_frqre_inzgrid7 0
gw_frqre_inzgrid8 0
gw_frqre_inzgrid9 0
gw_frqre_inzgrid10 0
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 3
gw_icutcoul8 3
gw_icutcoul9 3
gw_icutcoul10 3
iscf1 7
iscf2 -2
iscf3 -2
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf8 7
iscf9 7
iscf10 7
istwfk3 0 1 0 1 0 1
istwfk6 0 1 0 1 0 1
istwfk7 0 1 0 1 0 1
istwfk8 0 1 0 1 0 1
istwfk9 0 1 0 1 0 1
istwfk10 0 1 0 1 0 1
jdtset 1 2 3 4 5 6 7 8 9 10
kpt1 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt2 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt3 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt5 -2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 5.00000000E-01
kpt6 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt7 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt8 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt9 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt10 -2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw7 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw8 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw9 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw10 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 2 -2 -2 2 -2 -2 2 2
kptrlen 2.03600000E+01
P mkmem1 2
P mkmem2 2
P mkmem3 6
P mkmem4 2
P mkmem5 2
P mkmem6 6
P mkmem7 6
P mkmem8 6
P mkmem9 6
P mkmem10 6
natom 2
nband1 10
nband2 22
nband3 22
nband4 20
nband5 20
nband6 20
nband7 20
nband8 20
nband9 20
nband10 20
nbdbuf1 2
nbdbuf2 2
nbdbuf3 2
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf8 0
nbdbuf9 0
nbdbuf10 0
ndtset 10
nfreqim1 -1
nfreqim2 -1
nfreqim3 -1
nfreqim4 8
nfreqim5 8
nfreqim6 -1
nfreqim7 -1
nfreqim8 -1
nfreqim9 -1
nfreqim10 -1
nfreqre1 -1
nfreqre2 -1
nfreqre3 -1
nfreqre4 8
nfreqre5 8
nfreqre6 -1
nfreqre7 -1
nfreqre8 -1
nfreqre9 -1
nfreqre10 -1
ngfft 16 16 16
nkpt1 2
nkpt2 2
nkpt3 6
nkpt4 2
nkpt5 2
nkpt6 6
nkpt7 6
nkpt8 6
nkpt9 6
nkpt10 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 0
nkptgw5 0
nkptgw6 1
nkptgw7 1
nkptgw8 1
nkptgw9 1
nkptgw10 1
npweps1 0
npweps2 0
npweps3 0
npweps4 15
npweps5 15
npweps6 15
npweps7 15
npweps8 15
npweps9 15
npweps10 15
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 0
npwsigx5 0
npwsigx6 169
npwsigx7 169
npwsigx8 169
npwsigx9 169
npwsigx10 169
npwwfn1 0
npwwfn2 0
npwwfn3 0
npwwfn4 169
npwwfn5 169
npwwfn6 169
npwwfn7 169
npwwfn8 169
npwwfn9 169
npwwfn10 169
nstep1 10
nstep2 20
nstep3 20
nstep4 30
nstep5 30
nstep6 30
nstep7 30
nstep8 30
nstep9 30
nstep10 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 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
occ5 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 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
occ7 2.000000 2.000000 2.000000 2.000000 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
occ8 2.000000 2.000000 2.000000 2.000000 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
occ9 2.000000 2.000000 2.000000 2.000000 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
occ10 2.000000 2.000000 2.000000 2.000000 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
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 3
optdriver5 3
optdriver6 4
optdriver7 4
optdriver8 4
optdriver9 4
optdriver10 4
optforces 0
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 0.00000000E+00 Hartree
ppmfrq4 9.55482460E-01 Hartree
ppmfrq5 9.55482460E-01 Hartree
ppmfrq6 0.00000000E+00 Hartree
ppmfrq7 9.55482460E-01 Hartree
ppmfrq8 9.55482460E-01 Hartree
ppmfrq9 9.55482460E-01 Hartree
ppmfrq10 9.55482460E-01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk6 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk7 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk8 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk9 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk10 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
strten1 -7.1820995314E-05 -7.1820995314E-05 -7.1820995314E-05
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
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma1 0
symsigma2 0
symsigma3 0
symsigma4 0
symsigma5 0
symsigma6 1
symsigma7 1
symsigma8 1
symsigma9 1
symsigma10 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tolvrs1 1.00000000E-16
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
tolvrs6 0.00000000E+00
tolvrs7 0.00000000E+00
tolvrs8 0.00000000E+00
tolvrs9 0.00000000E+00
tolvrs10 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-21
tolwfr3 1.00000000E-21
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr8 0.00000000E+00
tolwfr9 0.00000000E+00
tolwfr10 0.00000000E+00
typat 1 1
wtk1 0.25000 0.75000
wtk2 0.25000 0.75000
wtk3 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk4 0.25000 0.75000
wtk5 0.25000 0.75000
wtk6 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk7 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk8 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk9 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
wtk10 0.37500 0.12500 0.18750 0.09375 0.18750 0.03125
xangst -6.7337799793E-01 -6.7337799793E-01 -6.7337799793E-01
6.7337799793E-01 6.7337799793E-01 6.7337799793E-01
xcart -1.2725000000E+00 -1.2725000000E+00 -1.2725000000E+00
1.2725000000E+00 1.2725000000E+00 1.2725000000E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
- 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] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] 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/sites/default/files/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
-
- Proc. 0 individual time (sec): cpu= 3.4 wall= 3.4
================================================================================
Calculation completed.
.Delivered 9 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.4 wall= 3.4
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