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.Version 6.8.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.4 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 : Thu 23 Jun 2011.
- ( at 13h57 )
- input file -> /home/waroquiers/devel/6.8.1-private/build/../tests/libxc/Input/t14.in
- output file -> t14.out
- root for input files -> t14i
- root for output files -> t14o
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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 5 mffmem = 1
P mgfft = 18 mkmem = 3 mpssoang= 3 mpw = 95
mqgrid = 3001 natom = 2 nfft = 5832 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 2.286 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.046 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 18 mffmem = 1
P mgfft = 18 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 5832 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.669 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.159 Mbytes ; DEN or POT disk file : 0.046 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 = 7 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 16 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.876 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.141 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 14 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.124 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.106 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 16 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.876 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.141 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.106 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 16 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.876 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.141 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.106 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 xclevel = 2
lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1
P mgfft = 16 mkmem = 3 mpssoang= 3 mpw = 190
mqgrid = 3001 natom = 2 nfft = 4096 nkpt = 3
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1
================================================================================
P This job should need less than 1.841 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.106 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- nproc = 1
-
-outvars: echo values of preprocessed input variables --------
acell 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
bdgw6 1 14 1 14 1 14
bdgw8 1 14 1 14 1 14
cd_halfway_freq1 3.6749308830E+00 Hartree
cd_halfway_freq2 3.6749308830E+00 Hartree
cd_halfway_freq3 3.6749308830E+00 Hartree
cd_halfway_freq4 3.6749308830E+00 Hartree
cd_halfway_freq5 9.1873313495E-01 Hartree
cd_halfway_freq6 3.6749308830E+00 Hartree
cd_halfway_freq7 9.1873313495E-01 Hartree
cd_halfway_freq8 3.6749308830E+00 Hartree
cd_halfway_freq9 9.1873313495E-01 Hartree
cd_halfway_freq10 9.1873313495E-01 Hartree
cd_max_freq1 3.6749308830E+01 Hartree
cd_max_freq2 3.6749308830E+01 Hartree
cd_max_freq3 3.6749308830E+01 Hartree
cd_max_freq4 3.6749308830E+01 Hartree
cd_max_freq5 3.6749325398E+00 Hartree
cd_max_freq6 3.6749308830E+01 Hartree
cd_max_freq7 3.6749325398E+00 Hartree
cd_max_freq8 3.6749308830E+01 Hartree
cd_max_freq9 3.6749325398E+00 Hartree
cd_max_freq10 3.6749325398E+00 Hartree
cd_use_tangrid1 0
cd_use_tangrid2 0
cd_use_tangrid3 0
cd_use_tangrid4 0
cd_use_tangrid5 1
cd_use_tangrid6 0
cd_use_tangrid7 1
cd_use_tangrid8 0
cd_use_tangrid9 1
cd_use_tangrid10 1
cd_subset_freq1 0 0
cd_subset_freq2 0 0
cd_subset_freq3 0 0
cd_subset_freq4 0 0
cd_subset_freq5 0 0
cd_subset_freq6 0 0
cd_subset_freq7 0 0
cd_subset_freq8 0 0
cd_subset_freq9 1 7
cd_subset_freq10 8 13
diemac 1.20000000E+01
ecut1 6.00000000E+00 Hartree
ecut2 6.00000000E+00 Hartree
ecut3 5.99747930E+00 Hartree
ecut4 5.99747930E+00 Hartree
ecut5 5.99747930E+00 Hartree
ecut6 5.99747930E+00 Hartree
ecut7 5.99747930E+00 Hartree
ecut8 5.99747930E+00 Hartree
ecut9 5.99747930E+00 Hartree
ecut10 5.99747930E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 7.49684913E-01 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 7.49684913E-01 Hartree
ecuteps6 0.00000000E+00 Hartree
ecuteps7 7.49684913E-01 Hartree
ecuteps8 0.00000000E+00 Hartree
ecuteps9 7.49684913E-01 Hartree
ecuteps10 7.49684913E-01 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 3.74842456E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 3.74842456E+00 Hartree
ecutsigx7 0.00000000E+00 Hartree
ecutsigx8 3.74842456E+00 Hartree
ecutsigx9 0.00000000E+00 Hartree
ecutsigx10 0.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.99747930E+00 Hartree
ecutwfn4 5.99747930E+00 Hartree
ecutwfn5 5.99747930E+00 Hartree
ecutwfn6 5.99747930E+00 Hartree
ecutwfn7 5.99747930E+00 Hartree
ecutwfn8 5.99747930E+00 Hartree
ecutwfn9 5.99747930E+00 Hartree
ecutwfn10 5.99747930E+00 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 1
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getden8 0
getden9 0
getden10 0
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 0
getqps6 0
getqps7 6
getqps8 6
getqps9 0
getqps10 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getscr7 0
getscr8 5
getscr9 0
getscr10 0
getkss1 0
getkss2 0
getkss3 2
getkss4 2
getkss5 2
getkss6 2
getkss7 2
getkss8 2
getkss9 2
getkss10 2
getwfk1 0
getwfk2 1
getwfk3 0
getwfk4 0
getwfk5 0
getwfk6 0
getwfk7 0
getwfk8 0
getwfk9 0
getwfk10 0
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 0
gwcalctyp5 29
gwcalctyp6 29
gwcalctyp7 29
gwcalctyp8 29
gwcalctyp9 29
gwcalctyp10 29
inclvkb1 1
inclvkb2 1
inclvkb3 2
inclvkb4 2
inclvkb5 2
inclvkb6 2
inclvkb7 2
inclvkb8 2
inclvkb9 2
inclvkb10 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf8 7
iscf9 7
iscf10 7
istwfk1 2 3 7
istwfk2 1 1 1
istwfk3 1 1 1
istwfk4 1 1 1
istwfk5 1 1 1
istwfk6 1 1 1
istwfk7 1 1 1
istwfk8 1 1 1
istwfk9 1 1 1
istwfk10 1 1 1
ixc -208012
jdtset 1 2 3 4 5 6 7 8 9 10
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw8 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlen 1.45134439E+01
kptrlatt 2 0 0 0 2 0 0 0 2
kssform1 1
kssform2 3
kssform3 1
kssform4 1
kssform5 1
kssform6 1
kssform7 1
kssform8 1
kssform9 1
kssform10 1
P mkmem 3
natom 2
nband1 5
nband2 18
nband3 16
nband4 14
nband5 12
nband6 16
nband7 12
nband8 16
nband9 12
nband10 12
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf8 0
nbdbuf9 0
nbdbuf10 0
ndtset 10
nfreqim1 -1
nfreqim2 -1
nfreqim3 -1
nfreqim4 -1
nfreqim5 4
nfreqim6 -1
nfreqim7 4
nfreqim8 -1
nfreqim9 4
nfreqim10 0
nfreqre1 -1
nfreqre2 -1
nfreqre3 -1
nfreqre4 -1
nfreqre5 13
nfreqre6 -1
nfreqre7 13
nfreqre8 -1
nfreqre9 13
nfreqre10 13
ngfft1 18 18 18
ngfft2 18 18 18
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 16 16 16
ngfft8 16 16 16
ngfft9 16 16 16
ngfft10 16 16 16
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkptgw5 0
nkptgw6 3
nkptgw7 0
nkptgw8 3
nkptgw9 0
nkptgw10 0
nkpt 3
nomegasf1 100
nomegasf2 100
nomegasf3 100
nomegasf4 100
nomegasf5 250
nomegasf6 100
nomegasf7 250
nomegasf8 100
nomegasf9 250
nomegasf10 250
npweps1 0
npweps2 0
npweps3 15
npweps4 0
npweps5 15
npweps6 0
npweps7 15
npweps8 0
npweps9 15
npweps10 15
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 113
npwsigx5 0
npwsigx6 113
npwsigx7 0
npwsigx8 113
npwsigx9 0
npwsigx10 0
npwwfn1 0
npwwfn2 0
npwwfn3 181
npwwfn4 181
npwwfn5 181
npwwfn6 181
npwwfn7 181
npwwfn8 181
npwwfn9 181
npwwfn10 181
nstep1 15
nstep2 12
nstep3 30
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
occ3 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
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
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
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
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
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
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
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
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 3
optdriver8 4
optdriver9 3
optdriver10 3
prtkden1 1
prtkden2 1
prtkden3 0
prtkden4 0
prtkden5 0
prtkden6 0
prtkden7 0
prtkden8 0
prtkden9 0
prtkden10 0
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
spgroup 227
spmeth1 0
spmeth2 0
spmeth3 0
spmeth4 0
spmeth5 1
spmeth6 0
spmeth7 1
spmeth8 0
spmeth9 1
spmeth10 1
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 1
symsigma5 0
symsigma6 0
symsigma7 0
symsigma8 0
symsigma9 0
symsigma10 0
symchi1 0
symchi2 0
symchi3 1
symchi4 0
symchi5 1
symchi6 0
symchi7 1
symchi8 0
symchi9 1
symchi10 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-16
tolwfr3 0.00000000E+00
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
usekden 1
wtk 0.12500 0.50000 0.37500
xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
1.2828193250E+00 1.2828193250E+00 1.2828193250E+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 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25646
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.637415 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
- pspatm: opening atomic psp file /home/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
- Si APE 1.x : Troullier-Martins scheme, , llocal= 2
- 14.00000 4.00000 20110507 znucl, zion, pspdat
6 0 2 2 2400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.007785 amesh (Hamman grid)
pspatm : epsatm= -3.47502210
--- l ekb(1:nproj) -->
0 4.763149
1 2.580046
pspatm: atomic psp has been read and splines computed
-5.56003536E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 91 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 90 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 95 for ikpt= 3 by node 0
setup2: Arith. and geom. avg. npw (full set) are 183.875 183.814
================================================================================
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.7443235500088 -5.744E+00 2.088E-03 1.951E+01
ETOT 2 -5.7102102558672 3.411E-02 3.648E-08 3.004E+00
ETOT 3 -5.6777798209466 3.243E-02 7.396E-05 1.916E-02
ETOT 4 -5.6747365419149 3.043E-03 4.637E-07 3.138E-05
ETOT 5 -5.6747893139823 -5.277E-05 4.616E-10 2.220E-06
ETOT 6 -5.6748180360297 -2.872E-05 8.720E-11 7.030E-09
ETOT 7 -5.6748194666686 -1.431E-06 2.598E-13 1.516E-11
ETOT 8 -5.6748194972739 -3.061E-08 6.153E-16 7.123E-14
ETOT 9 -5.6748194958527 1.421E-09 1.753E-18 2.081E-16
ETOT 10 -5.6748194958137 3.892E-11 2.140E-20 2.485E-18
At SCF step 10 vres2 = 2.48E-18 < tolvrs= 1.00E-16 =>converged.
Compute kinetic energy density
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
, Maximum= 5.1886E-02 at reduced coord. 0.8889 0.8889 0.8889
, Minimum= 1.4524E-03 at reduced coord. 0.3889 0.3889 0.3333
, Integrated= 3.2943E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.16183884E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.16183884E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.16183884E-03 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.4687E-21; max= 2.1404E-20
0.0000 0.0000 0.0000 1 1.66342E-22 kpt; spin; max resid(k); each band:
1.29E-24 1.31E-22 3.45E-23 6.08E-23 1.66E-22
0.5000 0.0000 0.0000 1 2.14042E-20 kpt; spin; max resid(k); each band:
7.68E-24 2.94E-23 1.94E-24 1.93E-24 2.14E-20
0.5000 0.5000 0.0000 1 5.64472E-23 kpt; spin; max resid(k); each band:
1.20E-23 1.20E-23 5.64E-23 5.64E-23 5.51E-23
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 -0.67883874952881 -0.67883874952881 -0.67883874952881
2 0.67883874952881 0.67883874952881 0.67883874952881
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.262554600000 10.262554600000 10.262554600000 bohr
= 5.430709996230 5.430709996230 5.430709996230 angstroms
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (eV) = 6.65792 Average Vxc (eV)= -8.62436
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.84709 6.65792 6.65792 6.65792 10.01095
kpt# 2, nband= 5, wtk= 0.50000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.51168 0.09647 5.55403 5.55403 9.22035
kpt# 3, nband= 5, wtk= 0.37500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.73846 -0.73846 3.99325 3.99325 8.20229
Total charge density [el/Bohr^3]
, Maximum= 1.1333E-01 at reduced coord. 0.0000 0.0000 0.5000
,Next maximum= 1.1333E-01 at reduced coord. 0.0000 0.5000 0.0000
, Minimum= 1.5980E-03 at reduced coord. 0.3889 0.3889 0.3333
,Next minimum= 1.5980E-03 at reduced coord. 0.3889 0.3333 0.3889
, Integrated= 8.0000E+00
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.29474743798671E+00
Hartree energy = 6.75650792487099E-01
XC energy = -3.75659252180175E-01
Ewald energy = -8.39837370573105E+00
PspCore energy = -2.05764809724038E-01
Loc. psp. energy= -2.26872964337642E+00
NL psp energy= 1.60330968472413E+00
>>>>>>>>> Etotal= -5.67481949581375E+00
Other information on the energy :
Total energy(eV)= -1.54419691636800E+02 ; Band energy (Ha)= 6.3784730001E-01
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.16183884E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.16183884E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.16183884E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4013E+02 GPa]
- sigma(1 1)= 2.40129549E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.40129549E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.40129549E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
mkfilename : getkden/=0, take file _KDEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25646
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.637415 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t14o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 91, make ikpt,npw= 1 181
- newkpt: read input wf with ikpt,npw= 2 90, make ikpt,npw= 2 180
- newkpt: read input wf with ikpt,npw= 3 95, make ikpt,npw= 3 190
================================================================================
prteigrs : about to open file t14o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.15E-22 1.80E-22 1.16E-22 1.19E-22 9.61E-17 6.01E-17 2.37E-17 1.78E-17
1.46E-17 5.03E-17 1.42E-17 1.04E-17 2.84E-17 1.82E-17 6.02E-17 3.78E-08
2.23E-07 4.92E-05
-1.7813E-01 2.4467E-01 2.4467E-01 2.4467E-01 3.6790E-01 3.6790E-01
3.6790E-01 4.2715E-01 5.5262E-01 5.5262E-01 5.7090E-01 6.9389E-01
6.9389E-01 6.9389E-01 8.5410E-01 1.1643E+00 1.1643E+00 1.1644E+00
prteigrs : nnsclo,ikpt= 12 1 max resid (incl. the buffer)= 4.91702E-05
Non-SCF case, kpt 2 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
1.28E-22 1.43E-22 1.29E-22 1.31E-22 2.03E-21 6.86E-18 1.19E-17 3.64E-17
2.79E-17 7.76E-18 6.58E-17 7.70E-17 3.88E-17 8.05E-17 2.87E-11 7.73E-11
2.52E-07 7.97E-07
-9.2303E-02 3.5454E-03 2.0411E-01 2.0411E-01 3.3884E-01 3.9526E-01
3.9526E-01 5.6717E-01 6.5932E-01 6.5932E-01 6.9230E-01 6.9253E-01
6.9253E-01 7.6618E-01 9.9949E-01 1.0152E+00 1.0882E+00 1.0882E+00
prteigrs : nnsclo,ikpt= 12 2 max resid (incl. the buffer)= 7.96525E-07
Non-SCF case, kpt 3 ( 0.50000 0.50000 0.00000), residuals and eigenvalues=
1.47E-22 1.33E-22 1.47E-22 1.47E-22 9.00E-18 9.27E-18 4.09E-17 4.99E-18
6.92E-18 2.40E-17 8.67E-17 2.46E-17 8.09E-17 3.74E-17 5.31E-07 1.27E-06
1.45E-05 1.63E-05
-2.7138E-02 -2.7138E-02 1.4675E-01 1.4675E-01 3.0143E-01 3.0143E-01
6.6152E-01 6.6152E-01 6.6477E-01 6.6477E-01 7.3149E-01 7.3149E-01
7.5986E-01 7.5986E-01 9.8925E-01 9.8925E-01 1.0113E+00 1.0119E+00
prteigrs : nnsclo,ikpt= 12 3 max resid (incl. the buffer)= 1.63154E-05
Compute kinetic energy density
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
, Maximum= 5.1894E-02 at reduced coord. 0.8889 0.8889 0.8889
, Minimum= 1.3352E-03 at reduced coord. 0.3333 0.3889 0.3889
, Integrated= 3.2943E+00
--------------------------------------------------------------------------------
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
number of Gamma centered plane waves 283
number of Gamma centered shells 17
number of bands 16
maximum angular momentum components 3
Conjugate gradient eigenvalues
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04
15.04 15.54 18.88 18.88 18.88 23.24 31.68
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94
17.94 18.84 18.84 18.84 20.85 27.20 27.62
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09
18.09 19.90 19.90 20.68 20.68 26.92 26.92
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)a(n',k,G) = 0.000000
max sum_G a(n,k,G)a(n',k,G) = 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.5395E-06; max= 4.9170E-05
0.0000 0.0000 0.0000 1 4.91702E-05 kpt; spin; max resid(k); each band:
1.15E-22 1.80E-22 1.16E-22 1.19E-22 9.61E-17 6.01E-17 2.37E-17 1.78E-17
1.46E-17 5.03E-17 1.42E-17 1.04E-17 2.84E-17 1.82E-17 6.02E-17 3.78E-08
2.23E-07 4.92E-05
0.5000 0.0000 0.0000 1 7.96525E-07 kpt; spin; max resid(k); each band:
1.28E-22 1.43E-22 1.29E-22 1.31E-22 2.03E-21 6.86E-18 1.19E-17 3.64E-17
2.79E-17 7.76E-18 6.58E-17 7.70E-17 3.88E-17 8.05E-17 2.87E-11 7.73E-11
2.52E-07 7.97E-07
0.5000 0.5000 0.0000 1 1.63154E-05 kpt; spin; max resid(k); each band:
1.47E-22 1.33E-22 1.47E-22 1.47E-22 9.00E-18 9.27E-18 4.09E-17 4.99E-18
6.92E-18 2.40E-17 8.67E-17 2.46E-17 8.09E-17 3.74E-17 5.31E-07 1.27E-06
1.45E-05 1.63E-05
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 -0.67883874952881 -0.67883874952881 -0.67883874952881
2 0.67883874952881 0.67883874952881 0.67883874952881
length scales= 10.262554600000 10.262554600000 10.262554600000 bohr
= 5.430709996230 5.430709996230 5.430709996230 angstroms
prteigrs : about to open file t14o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.84709 6.65792 6.65792 6.65792 10.01095 10.01095 10.01095 11.62339
15.03749 15.03749 15.53511 18.88179 18.88179 18.88179 23.24123 31.68113
31.68114 31.68392
kpt# 2, nband= 18, wtk= 0.50000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.51168 0.09647 5.55403 5.55403 9.22035 10.75568 10.75568 15.43342
17.94096 17.94096 18.83835 18.84473 18.84473 20.84875 27.19763 27.62368
29.61125 29.61134
kpt# 3, nband= 18, wtk= 0.37500, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-0.73846 -0.73846 3.99325 3.99325 8.20229 8.20229 18.00098 18.00098
18.08944 18.08944 19.90487 19.90487 20.67688 20.67688 26.91878 26.91880
27.51943 27.53642
Total charge density [el/Bohr^3]
, Maximum= 1.1333E-01 at reduced coord. 0.0000 0.0000 0.5000
,Next maximum= 1.1333E-01 at reduced coord. 0.0000 0.5000 0.0000
, Minimum= 1.5980E-03 at reduced coord. 0.3889 0.3889 0.3333
,Next minimum= 1.5980E-03 at reduced coord. 0.3889 0.3333 0.3889
, Integrated= 8.0000E+00
================================================================================
== DATASET 3 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
- pspatm: opening atomic psp file /home/waroquiers/devel/6.8.1-private/build/../tests/Pspdir/14si.bj_noNLCC.psp
- Si APE 1.x : Troullier-Martins scheme, , llocal= 2
- 14.00000 4.00000 20110507 znucl, zion, pspdat
6 0 2 2 2400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.007785 amesh (Hamman grid)
pspatm : epsatm= -3.47502210
--- l ekb(1:nproj) -->
0 4.763149
1 2.580046
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 12
Number of bands treated by each node ~ 12
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88 18.88 18.88 23.24 31.68
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84 18.84 20.85 27.20 27.62
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90 20.68 20.68 26.92 26.92
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.001078
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.659622E+01
--------------------------------------------------------------------------------
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 -14.877 6.653 0.321 -0.144 -0.325 0.140 0.366 -0.099
-0.000 -0.000 0.000 0.006 0.005 -0.003 -0.003 -0.009 -0.008
chi0(G,G') at the 2 th omega 0.0000 16.5962 [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 -5.249 1.490 0.077 0.048 -0.080 -0.051 0.109 0.079
-0.000 0.000 0.000 0.004 0.004 -0.002 -0.002 -0.006 -0.006
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 26.7361
dielectric constant without local fields = 28.0212
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 39.68 [%]
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
0.037 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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
0.037 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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 0.0000 16.5962 [eV]
1 2 3 4 5 6 7 8 9
0.387 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
0.387 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
--------------------------------------------------------------------------------
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 -12.896 -3.236 5.582 -2.385 -4.190 2.384 4.189 -2.379 -4.185
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000
2 -3.236 -10.977 5.483 0.124 -0.504 -0.133 0.503 0.171 -0.463
0.000 0.000 0.000 0.005 0.003 -0.003 -0.001 -0.009 -0.004
chi0(G,G') at the 2 th omega 0.0000 16.5962 [eV]
1 2 3 4 5 6 7 8 9
1 -3.219 -1.213 0.882 -0.553 -0.997 0.552 0.997 -0.548 -0.994
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000
2 -1.213 -3.635 1.084 0.001 -0.065 -0.008 0.064 0.034 -0.036
0.000 0.000 0.000 0.004 0.003 -0.002 -0.001 -0.007 -0.003
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 66.13 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 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 -16.163 -4.818 -0.916 -0.915 -4.817 0.914 4.817 -4.814 -0.913
-0.000 0.000 -0.001 0.001 -0.000 0.001 0.000 -0.000 0.001
2 -4.818 -12.315 3.173 0.094 -0.910 -0.103 0.911 -0.051 0.102
-0.000 0.000 0.000 0.017 0.002 0.019 -0.003 -0.001 -0.002
chi0(G,G') at the 2 th omega 0.0000 16.5962 [eV]
1 2 3 4 5 6 7 8 9
1 -3.834 -1.207 -0.386 -0.385 -1.208 0.384 1.207 -1.206 -0.383
-0.000 0.000 -0.001 0.001 -0.000 0.001 0.000 -0.000 0.001
2 -1.207 -3.999 0.714 -0.030 -0.081 0.023 0.081 0.103 -0.034
-0.000 0.000 0.000 0.012 0.001 0.014 -0.003 -0.001 -0.001
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 62.60 [%]
================================================================================
== DATASET 4 ==================================================================
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88 18.88 18.88
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84 18.84 20.85
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90 20.68 20.68
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.000547
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum optical gap = 3.3530 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.5444 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 113
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 181
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
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 181
number of bands 16
number of q-points in IBZ 3
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
k = 0.000 0.000 0.000
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 6.658 -12.341 -13.847 3.038 0.813 -0.230 -11.096 1.245 7.903
3 6.658 -12.341 -13.847 3.038 0.813 -0.230 -11.096 1.245 7.903
4 6.658 -12.341 -13.847 3.038 0.813 -0.230 -11.096 1.245 7.903
5 10.011 -9.653 -4.768 -3.349 0.817 -0.224 -8.399 1.255 11.266
6 10.011 -9.653 -4.768 -3.349 0.817 -0.224 -8.399 1.255 11.266
7 10.011 -9.653 -4.768 -3.349 0.817 -0.224 -8.399 1.255 11.266
E^0_gap 3.353
E^GW_gap 3.362
DeltaE^GW_gap 0.009
================================================================================
== DATASET 5 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 8
Number of bands treated by each node ~ 8
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.000547
rdqps: reading QP wavefunctions of the previous step
looking for file t14i_DS5_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.773414E+00 0.000000E+00
3 5.615943E+00 0.000000E+00
4 8.603768E+00 0.000000E+00
5 1.182879E+01 0.000000E+00
6 1.541113E+01 0.000000E+00
7 1.951941E+01 0.000000E+00
8 2.440687E+01 0.000000E+00
9 3.048157E+01 0.000000E+00
10 3.845667E+01 0.000000E+00
11 4.971373E+01 0.000000E+00
12 6.734326E+01 0.000000E+00
13 1.000000E+02 0.000000E+00
14 0.000000E+00 4.099825E+00
15 0.000000E+00 1.123803E+01
16 0.000000E+00 2.366638E+01
17 0.000000E+00 4.530538E+01
--------------------------------------------------------------------------------
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 -13.011 6.455 0.178 -0.322 -0.726 0.330 0.571 -0.376
-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 2.7734 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 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -16.099 9.190 -0.040 -0.119 -0.524 0.132 0.365 -0.178
0.000 -0.556 0.494 -0.070 0.069 0.067 -0.068 -0.068 0.068
chi0(G,G') at the 3 th omega 5.6159 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 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 0.702 -8.945 -0.363 0.055 -0.257 -0.019 0.085 -0.025
0.000 -3.375 3.259 0.109 -0.118 -0.114 0.119 0.112 -0.119
chi0(G,G') at the 4 th omega 8.6038 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 -21.841 -0.646 -4.190 1.242 3.419 -1.135 -3.630 1.098
0.000 -10.195 6.330 1.079 -1.821 -1.088 1.825 1.086 -1.824
chi0(G,G') at the 5 th omega 11.8288 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 -7.435 -11.670 2.972 -1.260 -4.570 1.831 3.990 -1.988
0.000 -18.711 15.819 -2.915 3.196 2.816 -3.166 -2.897 3.111
chi0(G,G') at the 6 th omega 15.4111 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 -5.243 -7.209 8.409 -3.479 -8.646 2.371 8.602 -2.587
0.000 -10.499 6.793 -3.720 4.672 3.670 -4.657 -3.680 4.660
chi0(G,G') at the 7 th omega 19.5194 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 19.410 -4.517 -3.221 4.123 5.382 -1.416 -4.968 1.942
0.000 -2.548 -0.206 0.215 -0.364 -0.569 0.065 0.501 -0.123
chi0(G,G') at the 8 th omega 24.4069 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 6.388 -1.312 -0.209 -0.089 0.516 -0.260 -0.643 0.006
0.000 -0.140 0.019 0.012 0.025 0.010 0.016 0.017 0.014
chi0(G,G') at the 9 th omega 30.4816 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 2.867 -0.594 -0.166 0.078 0.321 -0.161 -0.343 0.093
0.000 -0.036 0.010 0.001 -0.000 -0.003 0.001 0.003 -0.000
chi0(G,G') at the 10 th omega 38.4567 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 1.483 -0.246 -0.142 0.063 0.190 -0.136 -0.225 0.077
0.000 -0.016 0.005 0.000 -0.000 -0.001 0.000 0.001 -0.000
chi0(G,G') at the 11 th omega 49.7137 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 0.743 -0.047 -0.125 0.050 0.119 -0.121 -0.163 0.065
0.000 -0.008 0.003 0.000 -0.000 -0.001 0.000 0.001 -0.000
chi0(G,G') at the 12 th omega 67.3433 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 0.305 0.075 -0.115 0.042 0.078 -0.112 -0.127 0.057
0.000 -0.004 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 13 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 0.042 0.150 -0.108 0.037 0.053 -0.106 -0.105 0.051
0.000 -0.002 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 4.0998 [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 -10.623 4.679 0.152 -0.269 -0.670 0.266 0.523 -0.313
-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 11.2380 [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 -6.177 2.314 0.046 -0.111 -0.438 0.073 0.319 -0.123
-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 = 28.3128
dielectric constant without local fields = 29.8591
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 27.04 [%]
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
0.035 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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
0.035 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.017 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
-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
0.017 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
-0.002 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.013 0.017 -0.017 -0.046 0.046 -0.046 0.046 -0.017 0.017
-0.007 -0.004 0.004 0.010 -0.010 0.010 -0.010 0.004 -0.004
1 2 3 4 5 6 7 8 9
-0.013 0.017 -0.017 -0.046 0.046 -0.046 0.046 -0.017 0.017
-0.007 -0.004 0.004 0.010 -0.010 0.010 -0.010 0.004 -0.004
Upper and lower wings at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.131 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.059 -0.015 0.015 0.043 -0.043 0.043 -0.043 0.015 -0.015
1 2 3 4 5 6 7 8 9
-0.131 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.059 -0.015 0.015 0.043 -0.043 0.043 -0.043 0.015 -0.015
Upper and lower wings at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.907 0.038 -0.038 -0.080 0.080 -0.080 0.080 -0.038 0.038
-0.718 -0.095 0.095 0.246 -0.246 0.246 -0.246 0.095 -0.095
1 2 3 4 5 6 7 8 9
-0.907 0.038 -0.038 -0.080 0.080 -0.080 0.080 -0.038 0.038
-0.718 -0.095 0.095 0.246 -0.246 0.246 -0.246 0.095 -0.095
Upper and lower wings at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.186 0.048 -0.048 -0.118 0.118 -0.118 0.118 -0.048 0.048
-0.172 0.004 -0.003 -0.026 0.026 -0.026 0.026 -0.003 0.004
1 2 3 4 5 6 7 8 9
1.186 0.048 -0.048 -0.118 0.118 -0.118 0.118 -0.048 0.048
-0.172 0.004 -0.003 -0.026 0.026 -0.026 0.026 -0.003 0.004
Upper and lower wings at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.522 0.080 -0.081 -0.317 0.317 -0.317 0.317 -0.080 0.080
-0.046 0.007 -0.007 -0.077 0.077 -0.077 0.077 -0.007 0.007
1 2 3 4 5 6 7 8 9
0.522 0.080 -0.081 -0.317 0.317 -0.317 0.317 -0.080 0.080
-0.046 0.007 -0.007 -0.077 0.077 -0.077 0.077 -0.007 0.007
Upper and lower wings at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.494 -0.003 0.003 0.013 -0.013 0.013 -0.013 0.003 -0.003
-0.005 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
0.494 -0.003 0.003 0.013 -0.013 0.013 -0.013 0.003 -0.003
-0.005 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.426 0.004 -0.004 -0.010 0.010 -0.010 0.010 -0.004 0.004
-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
0.426 0.004 -0.004 -0.010 0.010 -0.010 0.010 -0.004 0.004
-0.002 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 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.392 0.006 -0.006 -0.016 0.016 -0.016 0.016 -0.006 0.006
-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
0.392 0.006 -0.006 -0.016 0.016 -0.016 0.016 -0.006 0.006
-0.001 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 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.373 0.007 -0.007 -0.019 0.019 -0.019 0.019 -0.007 0.007
-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
0.373 0.007 -0.007 -0.019 0.019 -0.019 0.019 -0.007 0.007
-0.001 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 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.361 0.007 -0.007 -0.021 0.021 -0.021 0.021 -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
0.361 0.007 -0.007 -0.021 0.021 -0.021 0.021 -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 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.354 0.007 -0.007 -0.022 0.022 -0.022 0.022 -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
0.354 0.007 -0.007 -0.022 0.022 -0.022 0.022 -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 14 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
0.065 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
0.065 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 15 th omega 0.0000 11.2380 [eV]
1 2 3 4 5 6 7 8 9
0.168 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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
0.168 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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 23.6664 [eV]
1 2 3 4 5 6 7 8 9
0.273 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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
0.273 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
Upper and lower wings at the 17 th omega 0.0000 45.3054 [eV]
1 2 3 4 5 6 7 8 9
0.323 0.008 -0.008 -0.025 0.025 -0.025 0.025 -0.008 0.008
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
0.323 0.008 -0.008 -0.025 0.025 -0.025 0.025 -0.008 0.008
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 -11.832 -3.177 5.968 -1.995 -3.932 1.967 3.986 -2.096 -4.139
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -3.177 -9.144 5.201 0.308 -0.706 -0.365 0.819 0.131 -0.858
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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.646 -6.602 2.272 -2.691 4.711 2.664 -4.653 -2.796 4.495
-6.539 2.746 2.609 0.252 -5.583 -0.252 5.583 0.251 -5.584
2 -6.602 3.474 -2.162 -2.351 0.987 2.293 -0.867 -2.532 0.828
2.746 -10.604 6.044 1.979 -0.914 -1.979 0.915 1.978 -0.916
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.497 -6.983 8.719 -2.980 -3.068 2.957 3.143 -3.101 -3.322
-1.047 0.278 0.553 -0.202 -0.172 0.202 0.173 -0.203 -0.174
2 -6.983 -2.860 4.009 1.732 -1.339 -1.786 1.485 1.531 -1.526
0.278 -1.872 0.876 -0.235 0.133 0.235 -0.131 -0.236 0.131
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.633 -0.503 -10.492 -1.070 -4.890 1.068 5.033 -1.239 -5.260
-3.416 -0.982 2.512 -0.609 -0.488 0.611 0.493 -0.612 -0.496
2 -0.503 -6.482 -0.467 0.542 -0.625 -0.578 0.859 0.287 -0.903
-0.982 -0.867 1.406 0.164 0.085 -0.162 -0.079 0.160 0.079
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.058 -5.025 8.525 -9.578 3.079 10.311 -1.044 -10.411 0.917
-8.151 -3.311 2.527 -0.699 -2.918 0.951 3.579 -0.904 -3.471
2 -5.025 -4.729 -1.824 -1.395 1.002 2.037 1.126 -2.292 -0.872
-3.311 -6.528 4.204 0.134 -0.312 0.102 0.943 -0.061 -0.825
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 14.870 6.879 -2.086 2.299 6.186 -1.776 -5.402 3.095 7.368
-2.706 0.445 0.853 1.912 0.683 -2.052 -0.852 1.767 0.499
2 6.879 4.739 -3.944 0.198 0.728 -0.266 -0.618 0.194 1.193
0.445 -2.015 -1.054 -1.724 -1.615 1.678 1.564 -1.779 -1.682
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.568 2.711 -0.941 -0.125 1.890 -0.096 -1.737 -0.556 2.107
-0.667 -1.640 0.429 -1.093 0.011 0.169 0.067 -1.973 0.086
2 2.711 -8.287 0.154 -5.437 5.402 0.746 -5.864 -9.548 5.035
-1.640 -32.268 2.356 -7.133 4.949 -0.594 -5.784 -14.923 4.100
chi0(G,G') at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.335 1.419 -0.640 0.148 0.538 -0.067 -0.559 0.207 0.630
-0.039 -0.030 0.014 -0.002 0.005 -0.000 -0.005 -0.002 0.004
2 1.419 4.342 -0.954 -0.413 -0.418 0.596 0.357 -0.182 -0.333
-0.030 -0.107 0.023 0.008 0.061 -0.013 -0.059 0.003 0.060
chi0(G,G') at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.243 0.694 -0.303 0.113 0.283 -0.082 -0.290 0.143 0.333
-0.017 -0.009 0.006 -0.002 -0.005 0.001 0.005 -0.002 -0.006
2 0.694 1.912 -0.468 -0.168 -0.010 0.234 -0.015 -0.073 0.031
-0.009 -0.024 0.007 0.002 -0.000 -0.003 0.000 0.001 -0.000
chi0(G,G') at the 10 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.664 0.372 -0.118 0.068 0.096 -0.052 -0.100 0.084 0.125
-0.009 -0.004 0.003 -0.001 -0.003 0.001 0.003 -0.001 -0.003
2 0.372 1.021 -0.251 -0.086 -0.012 0.118 -0.002 -0.038 0.011
-0.004 -0.010 0.003 0.001 -0.000 -0.001 0.001 0.000 -0.001
chi0(G,G') at the 11 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.314 0.190 -0.004 0.034 -0.016 -0.026 0.014 0.044 -0.000
-0.005 -0.002 0.002 -0.001 -0.001 0.001 0.002 -0.001 -0.002
2 0.190 0.554 -0.124 -0.047 -0.024 0.064 0.016 -0.022 -0.011
-0.002 -0.005 0.002 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 12 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.094 0.079 0.070 0.012 -0.087 -0.008 0.086 0.016 -0.078
-0.002 -0.001 0.001 -0.000 -0.001 0.000 0.001 -0.000 -0.001
2 0.079 0.280 -0.045 -0.026 -0.034 0.034 0.030 -0.013 -0.028
-0.001 -0.002 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.043 0.011 0.116 -0.003 -0.131 0.005 0.130 -0.001 -0.127
-0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.011 0.116 0.004 -0.014 -0.041 0.017 0.039 -0.008 -0.038
-0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
1 -8.881 -2.989 4.180 -1.512 -2.638 1.483 2.683 -1.604 -2.825
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -2.989 -6.702 3.547 0.173 -0.499 -0.232 0.600 0.007 -0.637
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 11.2380 [eV]
1 2 3 4 5 6 7 8 9
1 -4.465 -1.808 1.857 -0.660 -1.434 0.632 1.456 -0.722 -1.553
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -1.808 -3.731 1.636 0.154 -0.303 -0.207 0.364 0.032 -0.391
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 : 50.75 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 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 -15.035 -4.665 -0.345 -0.379 -4.656 0.379 4.653 -4.662 -0.346
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -4.665 -10.312 2.963 0.233 -1.090 -0.486 1.193 -0.015 -0.123
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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.346 -4.292 -1.234 -1.268 -4.282 1.268 4.279 -4.288 -1.234
-0.496 -0.180 0.023 0.022 -0.180 -0.022 0.180 -0.180 0.023
2 -4.292 -12.067 3.110 -0.154 -0.518 -0.106 0.626 -0.068 -0.555
-0.180 -0.532 0.184 0.015 -0.062 -0.016 0.063 -0.141 0.056
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.442 -2.280 -1.296 -1.335 -2.270 1.336 2.267 -2.278 -1.298
-7.735 -1.655 -0.578 -0.578 -1.655 0.578 1.655 -1.655 -0.578
2 -2.280 -0.730 0.929 -0.311 -0.207 0.024 0.331 -2.388 -1.149
-1.655 -1.918 0.148 -0.128 -0.243 0.126 0.244 0.563 -0.036
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -32.271 -8.241 -2.466 -2.524 -8.227 2.524 8.223 -8.234 -2.479
-6.950 -1.508 -0.446 -0.450 -1.507 0.450 1.507 -1.507 -0.451
2 -8.241 -13.862 4.974 -0.469 -0.796 0.107 0.970 1.250 -3.577
-1.508 -1.717 0.733 -0.160 -0.111 0.155 0.114 0.331 -0.712
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.424 -2.692 7.097 7.009 -2.669 -7.008 2.662 -2.686 7.098
-10.524 -2.567 -7.909 -7.912 -2.566 7.912 2.566 -2.567 -7.909
2 -2.692 -1.829 0.837 1.550 -1.137 -2.294 1.626 -2.575 4.014
-2.567 -7.521 4.198 -2.655 0.443 2.618 -0.410 1.535 -0.936
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.187 0.174 -1.308 -0.866 0.060 0.854 -0.027 0.152 -1.299
-10.245 -1.371 7.542 7.454 -1.348 -7.453 1.341 -1.366 7.540
2 0.174 0.659 -3.626 1.438 -0.691 -1.416 0.339 -1.438 -0.372
-1.371 -2.944 2.717 -1.624 0.088 1.604 -0.081 0.468 1.775
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.818 1.993 0.650 0.693 1.982 -0.716 -1.992 2.003 0.665
-0.269 -0.238 0.163 0.156 -0.241 -0.185 0.223 -0.227 0.181
2 1.993 3.718 -1.305 2.563 1.343 -2.990 0.763 1.629 -1.160
-0.238 -2.434 0.065 0.355 0.747 -0.143 0.506 0.743 0.180
chi0(G,G') at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.025 1.152 -0.066 -0.046 1.148 0.047 -1.146 1.151 -0.066
-0.051 -0.022 0.006 0.006 -0.022 -0.006 0.022 -0.022 0.006
2 1.152 5.924 -0.739 -0.269 -0.178 0.765 0.038 -1.299 0.275
-0.022 -0.189 0.023 0.008 0.009 -0.025 -0.004 0.076 -0.011
chi0(G,G') at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.590 0.540 0.066 0.077 0.538 -0.077 -0.536 0.539 0.066
-0.022 -0.008 0.000 0.000 -0.008 -0.000 0.008 -0.008 0.000
2 0.540 2.185 -0.292 -0.066 -0.042 0.226 -0.001 -0.315 0.137
-0.008 -0.030 0.005 0.001 -0.000 -0.003 0.001 0.004 -0.001
chi0(G,G') at the 10 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.854 0.258 0.082 0.088 0.256 -0.088 -0.256 0.257 0.082
-0.011 -0.004 -0.000 -0.000 -0.004 0.000 0.004 -0.004 -0.000
2 0.258 1.082 -0.131 -0.012 -0.042 0.089 0.021 -0.167 0.103
-0.004 -0.012 0.002 0.000 -0.000 -0.001 0.001 0.001 -0.001
chi0(G,G') at the 11 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.418 0.097 0.081 0.084 0.096 -0.084 -0.096 0.097 0.081
-0.006 -0.002 -0.000 -0.000 -0.002 0.000 0.002 -0.002 -0.000
2 0.097 0.533 -0.042 0.011 -0.050 0.029 0.039 -0.108 0.082
-0.002 -0.006 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 12 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.145 -0.001 0.078 0.079 -0.002 -0.079 0.002 -0.001 0.078
-0.003 -0.001 -0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.000
2 -0.001 0.217 0.012 0.023 -0.058 -0.003 0.052 -0.077 0.069
-0.001 -0.003 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.025 -0.062 0.074 0.075 -0.062 -0.075 0.062 -0.062 0.074
-0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.062 0.030 0.045 0.029 -0.063 -0.021 0.061 -0.060 0.061
-0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
1 -10.859 -3.211 -0.613 -0.644 -3.203 0.644 3.201 -3.209 -0.614
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -3.211 -7.443 1.895 0.043 -0.539 -0.280 0.633 0.358 -0.460
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 11.2380 [eV]
1 2 3 4 5 6 7 8 9
1 -5.339 -1.743 -0.236 -0.257 -1.738 0.257 1.736 -1.742 -0.236
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -1.743 -4.151 0.983 0.074 -0.297 -0.249 0.359 0.215 -0.247
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 : 47.92 [%]
================================================================================
== DATASET 6 ==================================================================
mkfilename : getscr/=0, take file _SCR from output of DATASET 5.
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88 18.88 18.88 23.24 31.68
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84 18.84 20.85 27.20 27.62
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90 20.68 20.68 26.92 26.92
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.001078
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t14i_DS6_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9986
QP Band energy [Ha] = 6.37847300006280E-01
QP Hartree energy [Ha] = 6.74769016308352E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum optical gap = 3.3530 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.5444 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 113
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 181
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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 181
number of bands 12
number of q-points in IBZ 3
number of frequencies 17
number of real frequencies 13
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
k = 0.000 0.000 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.847 -10.718 -4.847 5.870 -16.392 6.613 1.000 0.000 -9.779 0.938 -3.909 -3.936
2 6.658 -12.341 6.658 18.999 -13.847 2.897 1.000 0.000 -10.949 1.392 8.050 8.044
3 6.658 -12.341 6.658 18.999 -13.847 2.895 1.000 0.000 -10.952 1.390 8.048 8.047
4 6.658 -12.341 6.658 18.999 -13.847 2.897 1.000 0.000 -10.950 1.392 8.050 8.049
5 10.011 -9.653 10.011 19.664 -4.768 -3.388 1.000 0.000 -8.156 1.497 11.508 11.503
6 10.011 -9.653 10.011 19.664 -4.768 -3.392 1.000 0.000 -8.160 1.493 11.504 11.508
7 10.011 -9.653 10.011 19.664 -4.768 -3.387 1.000 0.000 -8.155 1.499 11.509 11.510
8 11.623 -9.775 11.623 21.399 -4.610 -4.154 1.000 0.000 -8.764 1.011 12.635 12.635
9 15.037 -10.233 15.037 25.271 -4.148 -3.378 1.000 0.000 -7.527 2.706 17.744 15.888
10 15.037 -10.233 15.037 25.271 -4.148 -3.381 1.000 0.000 -7.530 2.704 17.741 17.740
11 15.535 -7.022 15.535 22.557 -2.300 -4.397 1.000 0.000 -6.697 0.325 15.860 17.743
12 18.882 -7.418 18.882 26.300 -1.885 -5.033 1.000 0.000 -6.918 0.500 19.381 19.383
13 18.882 -7.418 18.882 26.300 -1.885 -5.017 1.000 0.000 -6.902 0.516 19.397 19.401
14 18.882 -7.418 18.882 26.300 -1.885 -5.014 1.000 0.000 -6.900 0.518 19.400 19.403
E^0_gap 3.353
E^GW_gap 3.458
DeltaE^GW_gap 0.105
k = 0.500 0.000 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -2.512 -11.195 -2.512 8.683 -15.929 5.207 1.000 0.000 -10.722 0.473 -2.039 -2.049
2 0.096 -10.455 0.096 10.552 -13.831 3.536 1.000 0.000 -10.295 0.160 0.257 0.214
3 5.554 -11.868 5.554 17.422 -13.658 2.981 1.000 0.000 -10.677 1.191 6.745 6.713
4 5.554 -11.868 5.554 17.422 -13.658 2.981 1.000 0.000 -10.677 1.191 6.745 6.715
5 9.220 -9.550 9.220 18.770 -4.868 -3.442 1.000 0.000 -8.310 1.239 10.460 10.465
6 10.756 -9.329 10.756 20.084 -4.320 -3.437 1.000 0.000 -7.757 1.572 12.327 12.324
7 10.756 -9.329 10.756 20.084 -4.320 -3.440 1.000 0.000 -7.760 1.568 12.324 12.327
8 15.433 -6.666 15.433 22.099 -1.905 -4.270 1.000 0.000 -6.175 0.491 15.925 15.929
9 17.941 -10.450 17.941 28.390 -3.834 -4.114 1.000 0.000 -7.948 2.502 20.443 20.456
10 17.941 -10.450 17.941 28.390 -3.834 -4.115 1.000 0.000 -7.949 2.501 20.442 20.479
11 18.838 -9.526 18.838 28.364 -3.663 -4.262 1.000 0.000 -7.925 1.600 20.439 20.485
12 18.845 -9.715 18.845 28.560 -3.392 -4.213 1.000 0.000 -7.605 2.111 20.955 20.927
13 18.845 -9.715 18.845 28.560 -3.392 -4.234 1.000 0.000 -7.625 2.090 20.935 20.966
14 20.849 -9.433 20.849 30.282 -3.210 -4.779 1.000 0.000 -7.989 1.444 22.293 22.299
E^0_gap 3.666
E^GW_gap 3.714
DeltaE^GW_gap 0.048
k = 0.500 0.500 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -0.738 -11.213 -0.738 10.474 -15.138 4.006 1.000 0.000 -11.132 0.081 -0.657 -0.701
2 -0.738 -11.213 -0.738 10.474 -15.138 3.984 1.000 0.000 -11.153 0.059 -0.679 -0.675
3 3.993 -11.163 3.993 15.156 -13.345 3.087 1.000 0.000 -10.258 0.904 4.898 4.843
4 3.993 -11.163 3.993 15.156 -13.345 3.088 1.000 0.000 -10.257 0.905 4.899 4.844
5 8.202 -8.472 8.202 16.674 -4.106 -3.357 1.000 0.000 -7.464 1.009 9.211 9.204
6 8.202 -8.472 8.202 16.674 -4.107 -3.356 1.000 0.000 -7.462 1.010 9.212 9.217
7 18.001 -9.755 18.001 27.756 -3.607 -4.188 1.000 0.000 -7.795 1.959 19.960 19.943
8 18.001 -9.755 18.001 27.756 -3.607 -4.203 1.000 0.000 -7.811 1.944 19.945 19.959
9 18.089 -11.174 18.089 29.263 -4.423 -3.938 1.000 0.000 -8.361 2.813 20.903 20.955
10 18.089 -11.174 18.089 29.263 -4.423 -3.942 1.000 0.000 -8.365 2.809 20.899 20.957
11 19.905 -10.316 19.905 30.221 -3.422 -4.353 1.000 0.000 -7.776 2.540 22.445 22.440
12 19.905 -10.316 19.905 30.221 -3.422 -4.352 1.000 0.000 -7.775 2.541 22.446 22.451
13 20.677 -9.726 20.677 30.403 -3.470 -4.399 1.000 0.000 -7.869 1.857 22.534 22.552
14 20.677 -9.726 20.677 30.403 -3.470 -4.397 1.000 0.000 -7.867 1.859 22.536 22.561
E^0_gap 4.209
E^GW_gap 4.312
DeltaE^GW_gap 0.103
New Fermi energy : 3.170271E-01 Ha , 8.626745E+00 eV
New Exchange energy : -2.099924E+00 Ha , -5.714184E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum optical gap = 3.4541 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.1550 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t14o_DS6_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
kptgw no: 1; Maximum DeltaE = ( 2.706 -0.000) for band index: 9
kptgw no: 2; Maximum DeltaE = ( 2.502 0.000) for band index: 9
kptgw no: 3; Maximum DeltaE = ( 2.813 0.000) for band index: 9
================================================================================
== DATASET 7 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 8
Number of bands treated by each node ~ 8
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.000547
rdqps: reading QP wavefunctions of the previous step
looking for file t14o_DS6_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9972; Expected = 8.0000
average of density, n = 0.029596
r_s = 2.0055
omega_plasma = 16.5948 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.773414E+00 0.000000E+00
3 5.615943E+00 0.000000E+00
4 8.603768E+00 0.000000E+00
5 1.182879E+01 0.000000E+00
6 1.541113E+01 0.000000E+00
7 1.951941E+01 0.000000E+00
8 2.440687E+01 0.000000E+00
9 3.048157E+01 0.000000E+00
10 3.845667E+01 0.000000E+00
11 4.971373E+01 0.000000E+00
12 6.734326E+01 0.000000E+00
13 1.000000E+02 0.000000E+00
14 0.000000E+00 4.099477E+00
15 0.000000E+00 1.123708E+01
16 0.000000E+00 2.366437E+01
17 0.000000E+00 4.530154E+01
--------------------------------------------------------------------------------
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 -11.612 5.431 0.305 -0.314 -0.453 0.259 0.338 -0.312
0.000 -0.000 -0.007 0.003 -0.005 0.001 -0.003 -0.003 0.006
chi0(G,G') at the 2 th omega 2.7734 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 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -14.179 7.709 0.149 -0.157 -0.299 0.111 0.180 -0.148
0.000 -0.436 0.376 -0.043 0.042 0.046 -0.047 -0.049 0.054
chi0(G,G') at the 3 th omega 5.6159 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 0.002 -0.002 -0.005 0.005 -0.005 0.005 -0.002 0.002
2 0.000 -8.699 1.223 -0.041 -0.043 -0.156 0.023 0.156 -0.213
0.002 -45.914 46.005 0.138 -0.228 -0.115 0.079 0.247 -0.261
chi0(G,G') at the 4 th omega 8.6038 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 -15.825 4.073 0.433 -1.129 -0.669 1.091 0.456 -1.123
0.000 -0.948 0.289 0.082 -0.066 -0.082 0.059 0.071 -0.051
chi0(G,G') at the 5 th omega 11.8288 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 -13.143 2.890 0.633 2.444 -0.755 -2.335 0.833 2.507
0.000 -1.988 0.023 0.119 0.282 -0.116 -0.295 0.085 0.266
chi0(G,G') at the 6 th omega 15.4111 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 3.028 -13.208 5.441 -5.762 -5.420 5.513 5.068 -5.985
0.000 -28.735 26.333 3.988 -4.134 -3.907 3.938 3.497 -3.557
chi0(G,G') at the 7 th omega 19.5194 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 -5.968 0.819 0.085 -4.879 -0.178 4.498 -0.233 -4.525
0.000 -2.562 -0.028 -0.293 -1.091 0.302 1.035 -0.373 -1.019
chi0(G,G') at the 8 th omega 24.4069 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 9.146 -1.321 -0.767 -0.355 0.652 0.067 -0.783 -0.279
0.000 -0.279 0.018 0.028 0.036 -0.013 -0.019 0.022 0.038
chi0(G,G') at the 9 th omega 30.4816 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 3.484 -0.688 -0.282 -0.003 0.215 -0.094 -0.271 0.012
0.000 -0.044 0.012 0.006 -0.003 -0.002 0.000 0.000 0.001
chi0(G,G') at the 10 th omega 38.4567 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 1.819 -0.373 -0.158 -0.013 0.083 -0.073 -0.142 0.001
0.000 -0.017 0.006 0.004 -0.003 0.000 -0.000 -0.002 0.002
chi0(G,G') at the 11 th omega 49.7137 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 0.993 -0.196 -0.103 -0.024 0.023 -0.058 -0.085 -0.010
0.000 -0.008 0.003 0.004 -0.003 0.001 -0.001 -0.003 0.002
chi0(G,G') at the 12 th omega 67.3433 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 0.521 -0.089 -0.074 -0.032 -0.010 -0.049 -0.054 -0.018
0.000 -0.004 0.002 0.003 -0.003 0.001 -0.001 -0.003 0.003
chi0(G,G') at the 13 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 0.242 -0.024 -0.057 -0.036 -0.028 -0.043 -0.037 -0.023
0.000 -0.002 0.001 0.003 -0.003 0.001 -0.001 -0.003 0.003
chi0(G,G') at the 14 th omega 0.0000 4.0995 [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 -9.549 3.878 0.282 -0.282 -0.427 0.225 0.317 -0.282
0.000 0.000 -0.007 0.003 -0.005 0.001 -0.003 -0.003 0.006
chi0(G,G') at the 15 th omega 0.0000 11.2371 [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 -5.671 1.819 0.183 -0.162 -0.310 0.099 0.216 -0.157
0.000 0.000 -0.005 0.003 -0.004 0.001 -0.002 -0.003 0.005
No. of calculated frequencies > 15, stop printing
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.9974
dielectric constant without local fields = 25.8929
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 28.35 [%]
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
0.040 0.005 -0.004 -0.014 0.014 -0.014 0.014 -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
0.040 0.005 -0.004 -0.014 0.014 -0.014 0.014 -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 2 th omega 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.020 0.003 -0.003 -0.010 0.010 -0.010 0.010 -0.003 0.003
-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
0.020 0.003 -0.003 -0.010 0.010 -0.010 0.010 -0.003 0.003
-0.002 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.026 0.034 -0.035 -0.104 0.105 -0.104 0.105 -0.034 0.035
-0.080 -0.044 0.045 0.132 -0.133 0.131 -0.133 0.044 -0.045
1 2 3 4 5 6 7 8 9
0.026 0.034 -0.035 -0.104 0.105 -0.104 0.105 -0.034 0.035
-0.080 -0.044 0.045 0.132 -0.133 0.131 -0.133 0.044 -0.045
Upper and lower wings at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.162 -0.002 0.003 0.008 -0.008 0.008 -0.008 0.002 -0.002
-0.010 -0.001 0.001 0.004 -0.004 0.004 -0.004 0.001 -0.001
1 2 3 4 5 6 7 8 9
-0.162 -0.002 0.003 0.008 -0.008 0.008 -0.008 0.002 -0.002
-0.010 -0.001 0.001 0.004 -0.004 0.003 -0.003 0.001 -0.001
Upper and lower wings at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.354 0.009 -0.011 -0.024 0.025 -0.025 0.026 -0.010 0.011
-0.020 -0.001 0.001 0.005 -0.005 0.005 -0.005 0.002 -0.002
1 2 3 4 5 6 7 8 9
-0.354 0.009 -0.011 -0.024 0.025 -0.025 0.026 -0.010 0.011
-0.020 -0.002 0.002 0.005 -0.005 0.005 -0.005 0.002 -0.001
Upper and lower wings at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.892 -0.002 0.006 0.011 -0.019 0.009 -0.020 0.005 -0.006
-0.171 -0.029 0.028 0.092 -0.087 0.093 -0.088 0.029 -0.028
1 2 3 4 5 6 7 8 9
-0.892 -0.003 0.007 0.011 -0.019 0.009 -0.019 0.006 -0.006
-0.171 -0.030 0.028 0.092 -0.087 0.093 -0.087 0.030 -0.029
Upper and lower wings at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-5.254 0.032 -0.030 -0.109 0.066 -0.120 0.069 -0.047 0.048
-1.375 -0.008 0.010 0.047 -0.055 0.046 -0.058 0.015 -0.015
1 2 3 4 5 6 7 8 9
-5.254 0.035 -0.033 -0.108 0.066 -0.119 0.069 -0.046 0.047
-1.375 -0.024 0.024 0.045 -0.057 0.041 -0.056 0.014 -0.011
Upper and lower wings at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
5.684 -0.296 0.286 0.827 -0.846 0.852 -0.868 0.330 -0.318
-0.808 0.036 -0.032 -0.151 0.158 -0.166 0.173 -0.061 0.058
1 2 3 4 5 6 7 8 9
5.684 -0.290 0.280 0.826 -0.846 0.854 -0.872 0.330 -0.318
-0.808 0.071 -0.069 -0.159 0.160 -0.152 0.153 -0.058 0.055
Upper and lower wings at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.851 -0.034 0.034 0.086 -0.086 0.091 -0.092 0.042 -0.041
-0.043 -0.002 0.003 -0.003 0.003 -0.006 0.006 -0.002 0.002
1 2 3 4 5 6 7 8 9
1.851 -0.034 0.034 0.086 -0.086 0.092 -0.092 0.042 -0.041
-0.043 0.005 -0.005 -0.004 0.004 -0.002 0.002 -0.001 0.001
Upper and lower wings at the 10 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.345 -0.013 0.013 0.029 -0.029 0.033 -0.033 0.018 -0.018
-0.013 -0.002 0.002 -0.000 0.000 -0.002 0.002 -0.001 0.001
1 2 3 4 5 6 7 8 9
1.345 -0.013 0.013 0.029 -0.029 0.033 -0.033 0.018 -0.018
-0.013 0.003 -0.003 -0.001 0.001 0.000 -0.000 -0.000 0.000
Upper and lower wings at the 11 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.143 -0.007 0.007 0.011 -0.011 0.014 -0.014 0.011 -0.011
-0.006 -0.002 0.002 0.000 -0.000 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
1.143 -0.007 0.007 0.011 -0.011 0.014 -0.014 0.011 -0.011
-0.006 0.002 -0.002 -0.001 0.001 0.001 -0.001 0.000 -0.000
Upper and lower wings at the 12 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.040 -0.004 0.004 0.003 -0.003 0.005 -0.005 0.007 -0.007
-0.003 -0.002 0.002 0.000 -0.000 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
1.040 -0.004 0.004 0.003 -0.003 0.005 -0.005 0.007 -0.007
-0.003 0.002 -0.002 -0.000 0.000 0.001 -0.001 0.000 -0.000
Upper and lower wings at the 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.982 -0.002 0.002 -0.002 0.002 0.001 -0.001 0.005 -0.005
-0.001 -0.002 0.002 0.000 -0.000 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.982 -0.002 0.002 -0.002 0.002 0.001 -0.001 0.005 -0.005
-0.001 0.002 -0.002 -0.000 0.000 0.001 -0.001 0.000 -0.000
Upper and lower wings at the 14 th omega 0.0000 4.0995 [eV]
1 2 3 4 5 6 7 8 9
0.076 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
0.076 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 15 th omega 0.0000 11.2371 [eV]
1 2 3 4 5 6 7 8 9
0.246 0.009 -0.008 -0.027 0.027 -0.027 0.027 -0.008 0.008
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
0.246 0.009 -0.008 -0.027 0.027 -0.027 0.027 -0.008 0.008
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 23.6644 [eV]
1 2 3 4 5 6 7 8 9
0.543 0.007 -0.007 -0.024 0.024 -0.023 0.023 -0.005 0.005
0.000 -0.001 0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.543 0.007 -0.007 -0.024 0.024 -0.023 0.023 -0.005 0.005
0.000 0.001 -0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 17 th omega 0.0000 45.3015 [eV]
1 2 3 4 5 6 7 8 9
0.778 0.003 -0.003 -0.014 0.014 -0.012 0.012 -0.000 0.000
-0.000 -0.001 0.001 0.000 -0.000 -0.001 0.001 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.778 0.003 -0.003 -0.014 0.014 -0.012 0.012 -0.000 0.000
-0.000 0.001 -0.001 -0.000 0.000 0.001 -0.001 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 -11.504 -2.443 5.471 -2.024 -3.857 2.092 3.850 -2.082 -3.932
-0.000 -0.000 -0.003 0.004 0.000 0.005 -0.001 0.000 -0.000
2 -2.443 -8.569 4.667 0.347 -0.624 -0.290 0.669 0.298 -0.671
0.000 -0.000 -0.003 0.002 0.001 0.003 0.000 0.001 -0.001
chi0(G,G') at the 2 th omega 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.868 -5.519 2.854 -2.442 2.766 2.500 -2.707 -2.530 2.747
-2.396 0.908 0.969 -0.001 -1.909 0.002 1.894 -0.007 -1.919
2 -5.518 1.353 -1.325 -1.808 0.713 1.849 -0.647 -1.879 0.680
0.910 -3.465 2.109 0.656 -0.388 -0.638 0.383 0.669 -0.395
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.625 -3.388 4.328 -1.402 -2.588 1.486 2.558 -1.481 -2.661
-3.140 6.707 -1.869 0.907 -0.796 -0.914 0.755 0.873 -0.813
2 -3.393 -6.815 3.511 0.794 -0.498 -0.730 0.574 0.755 -0.523
6.708 -19.482 7.083 -3.316 1.996 3.351 -2.005 -3.290 1.985
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -18.503 -8.367 10.581 -0.217 -2.608 0.306 2.591 -0.278 -2.763
-4.821 -1.556 4.359 -0.429 -0.142 0.437 0.142 -0.437 -0.144
2 -8.367 -6.255 4.932 -0.735 -0.439 0.783 0.507 -0.827 -0.531
-1.556 -0.885 1.725 -0.011 -0.007 0.018 0.010 -0.015 -0.009
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.306 -6.829 -1.375 0.365 -1.681 -0.117 1.837 0.273 -2.129
-3.724 -0.634 -0.487 -0.938 -1.090 0.995 1.087 -0.948 -1.124
2 -6.829 -10.370 -3.715 0.459 -1.029 -0.242 1.312 0.201 -1.288
-0.634 -2.052 0.814 0.021 0.115 0.008 -0.091 -0.012 0.096
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -19.903 -13.586 6.542 5.950 -12.311 -6.285 12.019 5.640 -12.462
-14.313 -6.788 5.498 0.263 -7.632 -0.207 7.452 0.298 -7.814
2 -13.583 -14.285 2.094 3.253 -5.933 -3.276 5.711 3.217 -6.080
-6.800 -6.929 2.491 0.338 -2.678 -0.340 2.595 0.341 -2.778
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.515 0.736 -1.263 2.452 1.112 -1.838 -0.969 2.307 1.157
-0.325 -0.561 0.184 0.531 -0.581 -0.720 0.560 0.560 -0.584
2 0.736 -6.608 -0.001 3.829 -2.020 -4.778 1.958 3.963 -2.018
-0.561 -2.028 0.471 1.779 -1.573 -1.541 1.596 1.715 -1.598
chi0(G,G') at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.873 1.839 -0.735 0.193 0.932 -0.020 -0.988 0.213 0.866
-0.097 -0.242 0.066 0.011 0.587 0.047 -0.647 0.060 0.535
2 1.838 6.650 -0.924 -1.157 -0.078 1.220 -0.094 -1.011 -0.425
-0.243 -1.046 0.233 0.072 2.494 -0.028 -2.664 0.118 2.353
chi0(G,G') at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.508 0.796 -0.370 0.211 0.417 -0.119 -0.420 0.170 0.439
-0.020 -0.010 0.007 0.001 -0.006 0.006 0.007 -0.002 -0.007
2 0.796 2.250 -0.421 -0.218 0.006 0.232 -0.026 -0.210 0.023
-0.010 -0.030 0.007 0.005 0.002 -0.004 0.001 0.002 -0.000
chi0(G,G') at the 10 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.824 0.421 -0.175 0.145 0.190 -0.061 -0.191 0.102 0.202
-0.010 -0.004 0.004 0.002 -0.003 0.005 0.003 -0.001 -0.003
2 0.421 1.136 -0.230 -0.091 0.011 0.106 -0.021 -0.092 0.020
-0.004 -0.011 0.003 0.002 0.001 -0.000 0.001 0.000 -0.001
chi0(G,G') at the 11 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.422 0.220 -0.056 0.097 0.058 -0.017 -0.059 0.054 0.065
-0.005 -0.002 0.002 0.003 -0.001 0.005 0.002 -0.001 -0.002
2 0.220 0.604 -0.119 -0.041 -0.003 0.058 -0.003 -0.047 0.002
-0.002 -0.005 0.002 0.002 0.001 0.000 0.001 -0.000 -0.001
chi0(G,G') at the 12 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.173 0.101 0.020 0.065 -0.023 0.012 0.022 0.022 -0.020
-0.003 -0.001 0.001 0.003 -0.000 0.004 0.001 -0.000 -0.001
2 0.101 0.305 -0.050 -0.016 -0.014 0.034 0.011 -0.025 -0.012
-0.001 -0.002 0.001 0.001 0.001 0.001 0.001 -0.000 -0.001
chi0(G,G') at the 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.019 0.030 0.067 0.045 -0.072 0.032 0.072 0.001 -0.071
-0.001 -0.000 0.000 0.004 0.000 0.004 0.000 -0.000 -0.001
2 0.030 0.129 -0.008 -0.003 -0.022 0.021 0.020 -0.013 -0.021
-0.000 -0.001 0.000 0.001 0.001 0.001 0.001 -0.000 -0.001
chi0(G,G') at the 14 th omega 0.0000 4.0995 [eV]
1 2 3 4 5 6 7 8 9
1 -8.614 -2.525 3.829 -1.577 -2.467 1.645 2.468 -1.634 -2.533
0.000 -0.000 -0.003 0.004 0.000 0.005 -0.001 0.000 -0.001
2 -2.525 -6.122 3.034 0.149 -0.414 -0.100 0.457 0.101 -0.457
0.000 -0.000 -0.003 0.001 0.001 0.003 0.000 0.001 -0.001
chi0(G,G') at the 15 th omega 0.0000 11.2371 [eV]
1 2 3 4 5 6 7 8 9
1 -4.538 -1.653 1.746 -0.731 -1.385 0.797 1.385 -0.783 -1.430
-0.000 -0.000 -0.002 0.004 0.000 0.004 -0.001 0.000 -0.000
2 -1.653 -3.527 1.399 0.134 -0.266 -0.097 0.294 0.097 -0.295
0.000 0.000 -0.002 0.001 0.001 0.003 0.000 0.001 -0.001
No. of calculated frequencies > 15, stop printing
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 55.99 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 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 -14.914 -4.517 -0.308 -0.369 -4.504 0.372 4.501 -4.528 -0.333
-0.000 -0.000 0.000 0.001 0.001 0.001 0.001 -0.000 0.000
2 -4.517 -9.713 2.713 0.279 -1.175 -0.346 1.225 -0.212 0.131
0.000 -0.000 -0.001 0.002 0.000 0.001 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.444 -3.789 -1.277 -1.328 -3.775 1.352 3.781 -3.808 -1.326
-0.400 -0.135 0.012 0.011 -0.134 -0.009 0.136 -0.135 0.010
2 -3.789 -10.948 2.686 -0.130 -0.479 0.080 0.538 -0.139 -0.358
-0.134 -0.443 0.154 0.011 -0.045 -0.007 0.046 -0.119 0.046
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.397 -4.295 -1.476 -1.556 -4.255 1.568 4.258 -4.269 -1.531
-59.447 -13.397 -3.885 -3.886 -13.398 3.887 13.400 -13.401 -3.883
2 -4.294 -4.289 0.455 -0.238 -0.669 0.127 0.725 0.519 -0.888
-13.396 -19.791 0.420 -0.565 -2.320 0.728 2.324 10.098 0.385
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.290 -4.176 -1.555 -1.602 -4.117 1.639 4.128 -4.147 -1.624
-1.277 -0.308 -0.160 -0.163 -0.305 0.165 0.305 -0.305 -0.167
2 -4.176 -8.307 2.345 -0.287 -0.493 0.234 0.565 0.584 -1.647
-0.308 -0.575 0.123 -0.066 -0.026 0.071 0.028 0.200 -0.099
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -27.280 -9.085 -5.082 -5.018 -8.229 5.165 8.153 -8.946 -5.124
-23.485 -8.629 -3.243 -2.480 -8.149 2.606 8.079 -8.493 -3.271
2 -9.062 -24.181 12.421 0.019 -2.137 -0.034 2.175 -0.128 -5.938
-8.612 -12.774 3.982 -1.514 -0.297 1.678 0.249 -4.584 -2.386
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 12.530 1.597 8.348 9.137 1.457 -9.144 -1.403 1.690 8.511
-5.797 -0.646 0.053 -0.032 -0.629 0.036 0.627 -0.689 0.117
2 1.595 2.765 -2.444 -1.676 -0.065 1.752 -0.047 -1.863 2.470
-0.655 -1.492 0.650 -0.120 -0.195 0.117 0.204 0.111 0.109
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.120 2.498 0.476 0.490 2.471 -0.487 -2.457 2.466 0.485
-0.426 -0.208 0.035 0.034 -0.206 -0.035 0.207 -0.208 0.037
2 2.499 -5.600 -0.138 -0.274 1.541 0.222 -1.293 1.808 1.372
-0.211 -0.882 0.087 -0.112 -0.020 0.097 0.079 -0.012 0.141
chi0(G,G') at the 8 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.019 1.810 -0.337 -0.315 1.801 0.335 -1.776 1.789 -0.343
-0.087 -0.062 0.040 0.039 -0.062 -0.037 0.064 -0.065 0.036
2 1.810 7.558 0.011 -1.466 -0.247 1.764 0.156 0.675 -0.284
-0.063 -1.051 0.080 0.107 0.046 -0.143 0.009 0.643 -0.083
chi0(G,G') at the 9 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.001 0.728 0.058 0.067 0.723 -0.046 -0.704 0.710 0.033
-0.025 -0.009 0.000 0.001 -0.008 0.001 0.010 -0.009 -0.000
2 0.728 2.720 -0.265 -0.205 0.022 0.269 -0.041 -0.346 0.088
-0.009 -0.039 0.003 0.003 0.000 -0.005 0.001 0.006 -0.001
chi0(G,G') at the 10 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.119 0.388 0.065 0.069 0.385 -0.049 -0.367 0.371 0.040
-0.012 -0.004 -0.000 0.001 -0.003 0.002 0.005 -0.004 -0.001
2 0.388 1.312 -0.144 -0.072 0.023 0.106 -0.028 -0.143 0.051
-0.004 -0.013 0.002 0.001 -0.000 -0.001 0.001 0.001 -0.000
chi0(G,G') at the 11 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.614 0.206 0.054 0.056 0.205 -0.036 -0.188 0.190 0.029
-0.006 -0.002 -0.000 0.001 -0.001 0.001 0.003 -0.002 -0.000
2 0.206 0.686 -0.076 -0.027 0.012 0.048 -0.011 -0.076 0.030
-0.002 -0.006 0.001 0.000 0.000 -0.000 0.001 0.000 -0.000
chi0(G,G') at the 12 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.304 0.098 0.043 0.044 0.097 -0.024 -0.081 0.083 0.018
-0.003 -0.001 -0.000 0.001 -0.000 0.001 0.002 -0.001 -0.000
2 0.098 0.343 -0.034 -0.006 0.003 0.021 0.002 -0.045 0.017
-0.001 -0.003 0.001 0.000 0.000 0.000 0.001 0.000 -0.000
chi0(G,G') at the 13 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.113 0.033 0.035 0.035 0.032 -0.015 -0.016 0.018 0.011
-0.001 -0.000 0.000 0.001 0.000 0.001 0.001 -0.000 -0.000
2 0.033 0.144 -0.007 0.005 -0.003 0.007 0.010 -0.028 0.009
-0.000 -0.001 0.000 0.000 0.000 0.000 0.001 0.000 -0.000
chi0(G,G') at the 14 th omega 0.0000 4.0995 [eV]
1 2 3 4 5 6 7 8 9
1 -10.594 -2.875 -0.780 -0.819 -2.860 0.839 2.866 -2.886 -0.808
-0.000 -0.000 0.000 0.001 0.001 0.001 0.001 -0.000 0.000
2 -2.875 -6.734 1.507 0.018 -0.448 -0.061 0.496 0.343 -0.399
0.000 0.000 -0.000 0.002 0.000 0.001 0.000 -0.000 -0.000
chi0(G,G') at the 15 th omega 0.0000 11.2371 [eV]
1 2 3 4 5 6 7 8 9
1 -5.391 -1.604 -0.375 -0.397 -1.594 0.419 1.604 -1.615 -0.399
-0.000 -0.000 0.000 0.001 0.001 0.001 0.001 -0.000 0.000
2 -1.604 -3.817 0.751 0.066 -0.238 -0.097 0.275 0.217 -0.266
0.000 -0.000 -0.000 0.002 0.000 0.001 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 : 52.80 [%]
================================================================================
== DATASET 8 ==================================================================
mkfilename : getscr/=0, take file _SCR from output of DATASET 5.
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 18x 18x 18
total number of points = 5832
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88 18.88 18.88 23.24 31.68
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84 18.84 20.85 27.20 27.62
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90 20.68 20.68 26.92 26.92
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.001078
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t14o_DS6_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9987; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5963 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9987
QP Band energy [Ha] = 8.40712580108957E-01
QP Hartree energy [Ha] = 6.10132169441615E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum optical gap = 3.3530 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.5444 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 113
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 181
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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 181
number of bands 12
number of q-points in IBZ 3
number of frequencies 17
number of real frequencies 13
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
k = 0.000 0.000 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.847 -10.718 -3.936 5.552 -16.180 6.587 1.000 0.000 -9.592 -0.105 -4.041 -4.044
2 6.658 -12.341 8.044 18.702 -13.520 2.749 1.000 0.000 -10.771 -0.114 7.931 7.931
3 6.658 -12.341 8.047 18.702 -13.520 2.751 1.000 0.000 -10.769 -0.114 7.934 7.934
4 6.658 -12.341 8.049 18.702 -13.520 2.753 1.000 0.000 -10.767 -0.114 7.936 7.936
5 10.011 -9.653 11.503 19.590 -4.904 -3.341 1.000 0.000 -8.245 -0.158 11.345 11.345
6 10.011 -9.653 11.508 19.590 -4.905 -3.336 1.000 0.000 -8.241 -0.159 11.349 11.349
7 10.011 -9.653 11.510 19.590 -4.905 -3.334 1.000 0.000 -8.239 -0.159 11.351 11.351
8 11.623 -9.775 12.635 21.185 -4.683 -4.066 1.000 0.000 -8.749 -0.200 12.435 12.435
9 15.037 -10.233 15.888 22.786 -2.524 -4.077 1.000 0.000 -6.602 0.297 16.184 16.188
10 15.037 -10.233 17.740 25.188 -4.182 -3.453 1.000 0.000 -7.635 -0.188 17.553 17.552
11 15.535 -7.022 17.743 25.188 -4.182 -3.444 1.000 0.000 -7.626 -0.182 17.562 17.561
12 18.882 -7.418 19.383 26.408 -1.998 -4.591 1.000 0.000 -6.589 0.436 19.819 19.812
13 18.882 -7.418 19.401 26.408 -1.998 -4.594 1.000 0.000 -6.591 0.416 19.817 19.815
14 18.882 -7.418 19.403 26.408 -1.998 -4.593 1.000 0.000 -6.591 0.414 19.817 19.827
E^0_gap 3.454
E^GW_gap 3.409
DeltaE^GW_gap -0.045
k = 0.500 0.000 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -2.512 -11.195 -2.049 8.444 -15.781 5.575 1.000 0.000 -10.206 0.287 -1.762 -1.763
2 0.096 -10.455 0.214 10.192 -13.517 3.706 1.000 0.000 -9.811 0.166 0.380 0.379
3 5.554 -11.868 6.713 17.047 -13.268 2.852 1.000 0.000 -10.416 -0.081 6.632 6.632
4 5.554 -11.868 6.715 17.047 -13.268 2.854 1.000 0.000 -10.414 -0.082 6.633 6.633
5 9.220 -9.550 10.465 18.716 -5.012 -3.401 1.000 0.000 -8.414 -0.163 10.302 10.300
6 10.756 -9.329 12.324 20.053 -4.445 -3.395 1.000 0.000 -7.840 -0.111 12.213 12.212
7 10.756 -9.329 12.327 20.052 -4.445 -3.392 1.000 0.000 -7.837 -0.112 12.216 12.215
8 15.433 -6.666 15.929 22.263 -2.059 -4.174 1.000 0.000 -6.233 0.101 16.030 16.029
9 17.941 -10.450 20.456 28.382 -3.917 -4.261 1.000 0.000 -8.178 -0.252 20.204 20.173
10 17.941 -10.450 20.479 28.376 -3.820 -4.134 1.000 0.000 -7.954 -0.057 20.422 20.198
11 18.838 -9.526 20.485 28.383 -3.916 -4.224 1.000 0.000 -8.140 -0.241 20.244 20.501
12 18.845 -9.715 20.927 28.468 -3.423 -4.308 1.000 0.000 -7.731 -0.190 20.737 20.738
13 18.845 -9.715 20.966 28.465 -3.426 -4.271 1.000 0.000 -7.697 -0.199 20.767 20.769
14 20.849 -9.433 22.299 30.119 -3.247 -4.725 1.000 0.000 -7.972 -0.152 22.148 22.149
E^0_gap 3.750
E^GW_gap 3.669
DeltaE^GW_gap -0.081
k = 0.500 0.500 0.000
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -0.738 -11.213 -0.701 10.179 -14.916 4.439 1.000 0.000 -10.478 0.403 -0.298 -0.308
2 -0.738 -11.213 -0.675 10.183 -14.921 4.444 1.000 0.000 -10.476 0.382 -0.293 -0.284
3 3.993 -11.163 4.843 14.766 -12.942 2.964 1.000 0.000 -9.978 -0.055 4.788 4.787
4 3.993 -11.163 4.844 14.766 -12.942 2.966 1.000 0.000 -9.976 -0.055 4.789 4.789
5 8.202 -8.472 9.204 16.686 -4.256 -3.277 1.000 0.000 -7.533 -0.051 9.153 9.153
6 8.202 -8.472 9.217 16.696 -4.259 -3.272 1.000 0.000 -7.531 -0.052 9.165 9.164
7 18.001 -9.755 19.943 27.613 -3.683 -4.242 1.000 0.000 -7.925 -0.255 19.688 19.687
8 18.001 -9.755 19.959 27.614 -3.681 -4.229 1.000 0.000 -7.910 -0.255 19.704 19.697
9 18.089 -11.174 20.955 29.264 -4.535 -4.014 1.000 0.000 -8.549 -0.239 20.715 20.704
10 18.089 -11.174 20.957 29.263 -4.537 -4.014 1.000 0.000 -8.550 -0.244 20.713 20.714
11 19.905 -10.316 22.440 30.111 -3.435 -4.379 1.000 0.000 -7.814 -0.143 22.297 22.303
12 19.905 -10.316 22.451 30.142 -3.438 -4.408 1.000 0.000 -7.846 -0.156 22.295 22.306
13 20.677 -9.726 22.552 30.303 -3.527 -4.441 1.000 0.000 -7.968 -0.217 22.335 22.337
14 20.677 -9.726 22.561 30.283 -3.521 -4.374 1.000 0.000 -7.896 -0.173 22.387 22.390
E^0_gap 4.360
E^GW_gap 4.364
DeltaE^GW_gap 0.004
New Fermi energy : 3.139985E-01 Ha , 8.544333E+00 eV
New Exchange energy : -2.054479E+00 Ha , -5.590520E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum optical gap = 3.4092 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.2173 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t14o_DS8_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
kptgw no: 1; Maximum DeltaE = ( 0.436 0.000) for band index: 12
kptgw no: 2; Maximum DeltaE = ( 0.287 -0.000) for band index: 1
kptgw no: 3; Maximum DeltaE = ( 0.403 -0.000) for band index: 1
================================================================================
== DATASET 9 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 8
Number of bands treated by each node ~ 8
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.000547
rdqps: reading QP wavefunctions of the previous step
looking for file t14i_DS9_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.773414E+00 0.000000E+00
3 5.615943E+00 0.000000E+00
4 8.603768E+00 0.000000E+00
5 1.182879E+01 0.000000E+00
6 1.541113E+01 0.000000E+00
7 1.951941E+01 0.000000E+00
8 0.000000E+00 4.099825E+00
9 0.000000E+00 1.123803E+01
10 0.000000E+00 2.366638E+01
11 0.000000E+00 4.530538E+01
--------------------------------------------------------------------------------
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 -13.011 6.455 0.178 -0.322 -0.726 0.330 0.571 -0.376
-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 2.7734 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 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.000 -16.099 9.190 -0.040 -0.119 -0.524 0.132 0.365 -0.178
0.000 -0.556 0.494 -0.070 0.069 0.067 -0.068 -0.068 0.068
chi0(G,G') at the 3 th omega 5.6159 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 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -0.000 0.702 -8.945 -0.363 0.055 -0.257 -0.019 0.085 -0.025
0.000 -3.375 3.259 0.109 -0.118 -0.114 0.119 0.112 -0.119
chi0(G,G') at the 4 th omega 8.6038 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 -21.841 -0.646 -4.190 1.242 3.419 -1.135 -3.630 1.098
0.000 -10.195 6.330 1.079 -1.821 -1.088 1.825 1.086 -1.824
chi0(G,G') at the 5 th omega 11.8288 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 -7.435 -11.670 2.972 -1.260 -4.570 1.831 3.990 -1.988
0.000 -18.711 15.819 -2.915 3.196 2.816 -3.166 -2.897 3.111
chi0(G,G') at the 6 th omega 15.4111 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 -5.243 -7.209 8.409 -3.479 -8.646 2.371 8.602 -2.587
0.000 -10.499 6.793 -3.720 4.672 3.670 -4.657 -3.680 4.660
chi0(G,G') at the 7 th omega 19.5194 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 19.410 -4.517 -3.221 4.123 5.382 -1.416 -4.968 1.942
0.000 -2.548 -0.206 0.215 -0.364 -0.569 0.065 0.501 -0.123
chi0(G,G') at the 8 th omega 0.0000 4.0998 [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 -10.623 4.679 0.152 -0.269 -0.670 0.266 0.523 -0.313
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 11.2380 [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 -6.177 2.314 0.046 -0.111 -0.438 0.073 0.319 -0.123
-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 23.6664 [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 -2.711 1.007 -0.037 -0.023 -0.189 -0.038 0.105 -0.014
-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 45.3054 [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 -1.043 0.471 -0.080 0.014 -0.046 -0.081 -0.019 0.028
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 28.3128
dielectric constant without local fields = 29.8591
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 27.04 [%]
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
0.035 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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
0.035 0.005 -0.005 -0.015 0.015 -0.015 0.015 -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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.017 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
-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
0.017 0.004 -0.004 -0.011 0.011 -0.011 0.011 -0.004 0.004
-0.002 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Upper and lower wings at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.013 0.017 -0.017 -0.046 0.046 -0.046 0.046 -0.017 0.017
-0.007 -0.004 0.004 0.010 -0.010 0.010 -0.010 0.004 -0.004
1 2 3 4 5 6 7 8 9
-0.013 0.017 -0.017 -0.046 0.046 -0.046 0.046 -0.017 0.017
-0.007 -0.004 0.004 0.010 -0.010 0.010 -0.010 0.004 -0.004
Upper and lower wings at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.131 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.059 -0.015 0.015 0.043 -0.043 0.043 -0.043 0.015 -0.015
1 2 3 4 5 6 7 8 9
-0.131 0.011 -0.011 -0.029 0.029 -0.029 0.029 -0.011 0.011
-0.059 -0.015 0.015 0.043 -0.043 0.043 -0.043 0.015 -0.015
Upper and lower wings at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.907 0.038 -0.038 -0.080 0.080 -0.080 0.080 -0.038 0.038
-0.718 -0.095 0.095 0.246 -0.246 0.246 -0.246 0.095 -0.095
1 2 3 4 5 6 7 8 9
-0.907 0.038 -0.038 -0.080 0.080 -0.080 0.080 -0.038 0.038
-0.718 -0.095 0.095 0.246 -0.246 0.246 -0.246 0.095 -0.095
Upper and lower wings at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.186 0.048 -0.048 -0.118 0.118 -0.118 0.118 -0.048 0.048
-0.172 0.004 -0.003 -0.026 0.026 -0.026 0.026 -0.003 0.004
1 2 3 4 5 6 7 8 9
1.186 0.048 -0.048 -0.118 0.118 -0.118 0.118 -0.048 0.048
-0.172 0.004 -0.003 -0.026 0.026 -0.026 0.026 -0.003 0.004
Upper and lower wings at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.522 0.080 -0.081 -0.317 0.317 -0.317 0.317 -0.080 0.080
-0.046 0.007 -0.007 -0.077 0.077 -0.077 0.077 -0.007 0.007
1 2 3 4 5 6 7 8 9
0.522 0.080 -0.081 -0.317 0.317 -0.317 0.317 -0.080 0.080
-0.046 0.007 -0.007 -0.077 0.077 -0.077 0.077 -0.007 0.007
Upper and lower wings at the 8 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
0.065 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
0.065 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 9 th omega 0.0000 11.2380 [eV]
1 2 3 4 5 6 7 8 9
0.168 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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
0.168 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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 23.6664 [eV]
1 2 3 4 5 6 7 8 9
0.273 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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
0.273 0.009 -0.009 -0.028 0.028 -0.028 0.028 -0.009 0.009
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 45.3054 [eV]
1 2 3 4 5 6 7 8 9
0.323 0.008 -0.008 -0.025 0.025 -0.025 0.025 -0.008 0.008
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
0.323 0.008 -0.008 -0.025 0.025 -0.025 0.025 -0.008 0.008
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 -11.832 -3.177 5.968 -1.995 -3.932 1.967 3.986 -2.096 -4.139
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -3.177 -9.144 5.201 0.308 -0.706 -0.365 0.819 0.131 -0.858
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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.646 -6.602 2.272 -2.691 4.711 2.664 -4.653 -2.796 4.495
-6.539 2.746 2.609 0.252 -5.583 -0.252 5.583 0.251 -5.584
2 -6.602 3.474 -2.162 -2.351 0.987 2.293 -0.867 -2.532 0.828
2.746 -10.604 6.044 1.979 -0.914 -1.979 0.915 1.978 -0.916
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.497 -6.983 8.719 -2.980 -3.068 2.957 3.143 -3.101 -3.322
-1.047 0.278 0.553 -0.202 -0.172 0.202 0.173 -0.203 -0.174
2 -6.983 -2.860 4.009 1.732 -1.339 -1.786 1.485 1.531 -1.526
0.278 -1.872 0.876 -0.235 0.133 0.235 -0.131 -0.236 0.131
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.633 -0.503 -10.492 -1.070 -4.890 1.068 5.033 -1.239 -5.260
-3.416 -0.982 2.512 -0.609 -0.488 0.611 0.493 -0.612 -0.496
2 -0.503 -6.482 -0.467 0.542 -0.625 -0.578 0.859 0.287 -0.903
-0.982 -0.867 1.406 0.164 0.085 -0.162 -0.079 0.160 0.079
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.058 -5.025 8.525 -9.578 3.079 10.311 -1.044 -10.411 0.917
-8.151 -3.311 2.527 -0.699 -2.918 0.951 3.579 -0.904 -3.471
2 -5.025 -4.729 -1.824 -1.395 1.002 2.037 1.126 -2.292 -0.872
-3.311 -6.528 4.204 0.134 -0.312 0.102 0.943 -0.061 -0.825
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 14.870 6.879 -2.086 2.299 6.186 -1.776 -5.402 3.095 7.368
-2.706 0.445 0.853 1.912 0.683 -2.052 -0.852 1.767 0.499
2 6.879 4.739 -3.944 0.198 0.728 -0.266 -0.618 0.194 1.193
0.445 -2.015 -1.054 -1.724 -1.615 1.678 1.564 -1.779 -1.682
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.568 2.711 -0.941 -0.125 1.890 -0.096 -1.737 -0.556 2.107
-0.667 -1.640 0.429 -1.093 0.011 0.169 0.067 -1.973 0.086
2 2.711 -8.287 0.154 -5.437 5.402 0.746 -5.864 -9.548 5.035
-1.640 -32.268 2.356 -7.133 4.949 -0.594 -5.784 -14.923 4.100
chi0(G,G') at the 8 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
1 -8.881 -2.989 4.180 -1.512 -2.638 1.483 2.683 -1.604 -2.825
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -2.989 -6.702 3.547 0.173 -0.499 -0.232 0.600 0.007 -0.637
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 11.2380 [eV]
1 2 3 4 5 6 7 8 9
1 -4.465 -1.808 1.857 -0.660 -1.434 0.632 1.456 -0.722 -1.553
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -1.808 -3.731 1.636 0.154 -0.303 -0.207 0.364 0.032 -0.391
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 23.6664 [eV]
1 2 3 4 5 6 7 8 9
1 -1.715 -0.754 0.715 -0.217 -0.649 0.200 0.656 -0.244 -0.698
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -0.754 -1.581 0.604 0.088 -0.143 -0.121 0.167 0.027 -0.180
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 45.3054 [eV]
1 2 3 4 5 6 7 8 9
1 -0.650 -0.280 0.326 -0.074 -0.322 0.068 0.324 -0.084 -0.339
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
2 -0.280 -0.556 0.221 0.032 -0.076 -0.045 0.084 0.009 -0.089
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 50.75 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 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 -15.035 -4.665 -0.345 -0.379 -4.656 0.379 4.653 -4.662 -0.346
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -4.665 -10.312 2.963 0.233 -1.090 -0.486 1.193 -0.015 -0.123
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 2.7734 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.346 -4.292 -1.234 -1.268 -4.282 1.268 4.279 -4.288 -1.234
-0.496 -0.180 0.023 0.022 -0.180 -0.022 0.180 -0.180 0.023
2 -4.292 -12.067 3.110 -0.154 -0.518 -0.106 0.626 -0.068 -0.555
-0.180 -0.532 0.184 0.015 -0.062 -0.016 0.063 -0.141 0.056
chi0(G,G') at the 3 th omega 5.6159 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.442 -2.280 -1.296 -1.335 -2.270 1.336 2.267 -2.278 -1.298
-7.735 -1.655 -0.578 -0.578 -1.655 0.578 1.655 -1.655 -0.578
2 -2.280 -0.730 0.929 -0.311 -0.207 0.024 0.331 -2.388 -1.149
-1.655 -1.918 0.148 -0.128 -0.243 0.126 0.244 0.563 -0.036
chi0(G,G') at the 4 th omega 8.6038 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -32.271 -8.241 -2.466 -2.524 -8.227 2.524 8.223 -8.234 -2.479
-6.950 -1.508 -0.446 -0.450 -1.507 0.450 1.507 -1.507 -0.451
2 -8.241 -13.862 4.974 -0.469 -0.796 0.107 0.970 1.250 -3.577
-1.508 -1.717 0.733 -0.160 -0.111 0.155 0.114 0.331 -0.712
chi0(G,G') at the 5 th omega 11.8288 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.424 -2.692 7.097 7.009 -2.669 -7.008 2.662 -2.686 7.098
-10.524 -2.567 -7.909 -7.912 -2.566 7.912 2.566 -2.567 -7.909
2 -2.692 -1.829 0.837 1.550 -1.137 -2.294 1.626 -2.575 4.014
-2.567 -7.521 4.198 -2.655 0.443 2.618 -0.410 1.535 -0.936
chi0(G,G') at the 6 th omega 15.4111 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.187 0.174 -1.308 -0.866 0.060 0.854 -0.027 0.152 -1.299
-10.245 -1.371 7.542 7.454 -1.348 -7.453 1.341 -1.366 7.540
2 0.174 0.659 -3.626 1.438 -0.691 -1.416 0.339 -1.438 -0.372
-1.371 -2.944 2.717 -1.624 0.088 1.604 -0.081 0.468 1.775
chi0(G,G') at the 7 th omega 19.5194 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.818 1.993 0.650 0.693 1.982 -0.716 -1.992 2.003 0.665
-0.269 -0.238 0.163 0.156 -0.241 -0.185 0.223 -0.227 0.181
2 1.993 3.718 -1.305 2.563 1.343 -2.990 0.763 1.629 -1.160
-0.238 -2.434 0.065 0.355 0.747 -0.143 0.506 0.743 0.180
chi0(G,G') at the 8 th omega 0.0000 4.0998 [eV]
1 2 3 4 5 6 7 8 9
1 -10.859 -3.211 -0.613 -0.644 -3.203 0.644 3.201 -3.209 -0.614
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -3.211 -7.443 1.895 0.043 -0.539 -0.280 0.633 0.358 -0.460
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 11.2380 [eV]
1 2 3 4 5 6 7 8 9
1 -5.339 -1.743 -0.236 -0.257 -1.738 0.257 1.736 -1.742 -0.236
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -1.743 -4.151 0.983 0.074 -0.297 -0.249 0.359 0.215 -0.247
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 23.6664 [eV]
1 2 3 4 5 6 7 8 9
1 -2.055 -0.747 -0.009 -0.018 -0.744 0.018 0.744 -0.746 -0.009
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -0.747 -1.841 0.420 0.071 -0.147 -0.161 0.175 0.078 -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 45.3054 [eV]
1 2 3 4 5 6 7 8 9
1 -0.768 -0.320 0.052 0.049 -0.319 -0.049 0.319 -0.320 0.052
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 -0.320 -0.722 0.186 0.051 -0.091 -0.085 0.101 0.002 0.023
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 47.92 [%]
================================================================================
== DATASET 10 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 2.
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 5.1312773 5.1312773 G(1)= -0.0974416 0.0974416 0.0974416
R(2)= 5.1312773 0.0000000 5.1312773 G(2)= 0.0974416 -0.0974416 0.0974416
R(3)= 5.1312773 5.1312773 0.0000000 G(3)= 0.0974416 0.0974416 -0.0974416
Unit cell volume ucvol= 2.7021313E+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 : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 8
Number of bands treated by each node ~ 8
k eigenvalues [eV]
1 -4.85 6.66 6.66 6.66 10.01 10.01 10.01 11.62 15.04 15.04
15.54 18.88
2 -2.51 0.10 5.55 5.55 9.22 10.76 10.76 15.43 17.94 17.94
18.84 18.84
3 -0.74 -0.74 3.99 3.99 8.20 8.20 18.00 18.00 18.09 18.09
19.90 19.90
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.998245
max sum_G |a(n,k,G)| = 1.000000
test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
- min sum_G a(n,k,G)a(n",k,G) = 0.000000
- max sum_G a(n,k,G)a(n",k,G) = 0.000547
rdqps: reading QP wavefunctions of the previous step
looking for file t14i_DS10_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9986; Expected = 8.0000
average of density, n = 0.029601
r_s = 2.0054
omega_plasma = 16.5962 [eV]
calculating chi0 at frequencies [eV] :
1 2.440687E+01 0.000000E+00
2 3.048157E+01 0.000000E+00
3 3.845667E+01 0.000000E+00
4 4.971373E+01 0.000000E+00
5 6.734326E+01 0.000000E+00
6 1.000000E+02 0.000000E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 24.4069 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 6.388 -1.312 -0.209 -0.089 0.516 -0.260 -0.643 0.006
0.000 -0.140 0.019 0.012 0.025 0.010 0.016 0.017 0.014
chi0(G,G') at the 2 th omega 30.4816 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 2.867 -0.594 -0.166 0.078 0.321 -0.161 -0.343 0.093
0.000 -0.036 0.010 0.001 -0.000 -0.003 0.001 0.003 -0.000
chi0(G,G') at the 3 th omega 38.4567 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 1.483 -0.246 -0.142 0.063 0.190 -0.136 -0.225 0.077
0.000 -0.016 0.005 0.000 -0.000 -0.001 0.000 0.001 -0.000
chi0(G,G') at the 4 th omega 49.7137 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 0.743 -0.047 -0.125 0.050 0.119 -0.121 -0.163 0.065
0.000 -0.008 0.003 0.000 -0.000 -0.001 0.000 0.001 -0.000
chi0(G,G') at the 5 th omega 67.3433 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 0.305 0.075 -0.115 0.042 0.078 -0.112 -0.127 0.057
0.000 -0.004 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 6 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 0.042 0.150 -0.108 0.037 0.053 -0.106 -0.105 0.051
0.000 -0.002 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 2.0236
dielectric constant without local fields = 2.0255
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 27.43 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.494 -0.003 0.003 0.013 -0.013 0.013 -0.013 0.003 -0.003
-0.005 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
0.494 -0.003 0.003 0.013 -0.013 0.013 -0.013 0.003 -0.003
-0.005 0.000 -0.000 -0.001 0.001 -0.001 0.001 -0.000 0.000
Upper and lower wings at the 2 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.426 0.004 -0.004 -0.010 0.010 -0.010 0.010 -0.004 0.004
-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
0.426 0.004 -0.004 -0.010 0.010 -0.010 0.010 -0.004 0.004
-0.002 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 3 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.392 0.006 -0.006 -0.016 0.016 -0.016 0.016 -0.006 0.006
-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
0.392 0.006 -0.006 -0.016 0.016 -0.016 0.016 -0.006 0.006
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 4 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.373 0.007 -0.007 -0.019 0.019 -0.019 0.019 -0.007 0.007
-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
0.373 0.007 -0.007 -0.019 0.019 -0.019 0.019 -0.007 0.007
-0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
Upper and lower wings at the 5 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.361 0.007 -0.007 -0.021 0.021 -0.021 0.021 -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
0.361 0.007 -0.007 -0.021 0.021 -0.021 0.021 -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 6 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.354 0.007 -0.007 -0.022 0.022 -0.022 0.022 -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
0.354 0.007 -0.007 -0.022 0.022 -0.022 0.022 -0.007 0.007
-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 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.335 1.419 -0.640 0.148 0.538 -0.067 -0.559 0.207 0.630
-0.039 -0.030 0.014 -0.002 0.005 -0.000 -0.005 -0.002 0.004
2 1.419 4.342 -0.954 -0.413 -0.418 0.596 0.357 -0.182 -0.333
-0.030 -0.107 0.023 0.008 0.061 -0.013 -0.059 0.003 0.060
chi0(G,G') at the 2 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.243 0.694 -0.303 0.113 0.283 -0.082 -0.290 0.143 0.333
-0.017 -0.009 0.006 -0.002 -0.005 0.001 0.005 -0.002 -0.006
2 0.694 1.912 -0.468 -0.168 -0.010 0.234 -0.015 -0.073 0.031
-0.009 -0.024 0.007 0.002 -0.000 -0.003 0.000 0.001 -0.000
chi0(G,G') at the 3 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.664 0.372 -0.118 0.068 0.096 -0.052 -0.100 0.084 0.125
-0.009 -0.004 0.003 -0.001 -0.003 0.001 0.003 -0.001 -0.003
2 0.372 1.021 -0.251 -0.086 -0.012 0.118 -0.002 -0.038 0.011
-0.004 -0.010 0.003 0.001 -0.000 -0.001 0.001 0.000 -0.001
chi0(G,G') at the 4 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.314 0.190 -0.004 0.034 -0.016 -0.026 0.014 0.044 -0.000
-0.005 -0.002 0.002 -0.001 -0.001 0.001 0.002 -0.001 -0.002
2 0.190 0.554 -0.124 -0.047 -0.024 0.064 0.016 -0.022 -0.011
-0.002 -0.005 0.002 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 5 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.094 0.079 0.070 0.012 -0.087 -0.008 0.086 0.016 -0.078
-0.002 -0.001 0.001 -0.000 -0.001 0.000 0.001 -0.000 -0.001
2 0.079 0.280 -0.045 -0.026 -0.034 0.034 0.030 -0.013 -0.028
-0.001 -0.002 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 6 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.043 0.011 0.116 -0.003 -0.131 0.005 0.130 -0.001 -0.127
-0.001 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.011 0.116 0.004 -0.014 -0.041 0.017 0.039 -0.008 -0.038
-0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 50.10 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 24.4069 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 3.025 1.152 -0.066 -0.046 1.148 0.047 -1.146 1.151 -0.066
-0.051 -0.022 0.006 0.006 -0.022 -0.006 0.022 -0.022 0.006
2 1.152 5.924 -0.739 -0.269 -0.178 0.765 0.038 -1.299 0.275
-0.022 -0.189 0.023 0.008 0.009 -0.025 -0.004 0.076 -0.011
chi0(G,G') at the 2 th omega 30.4816 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.590 0.540 0.066 0.077 0.538 -0.077 -0.536 0.539 0.066
-0.022 -0.008 0.000 0.000 -0.008 -0.000 0.008 -0.008 0.000
2 0.540 2.185 -0.292 -0.066 -0.042 0.226 -0.001 -0.315 0.137
-0.008 -0.030 0.005 0.001 -0.000 -0.003 0.001 0.004 -0.001
chi0(G,G') at the 3 th omega 38.4567 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.854 0.258 0.082 0.088 0.256 -0.088 -0.256 0.257 0.082
-0.011 -0.004 -0.000 -0.000 -0.004 0.000 0.004 -0.004 -0.000
2 0.258 1.082 -0.131 -0.012 -0.042 0.089 0.021 -0.167 0.103
-0.004 -0.012 0.002 0.000 -0.000 -0.001 0.001 0.001 -0.001
chi0(G,G') at the 4 th omega 49.7137 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.418 0.097 0.081 0.084 0.096 -0.084 -0.096 0.097 0.081
-0.006 -0.002 -0.000 -0.000 -0.002 0.000 0.002 -0.002 -0.000
2 0.097 0.533 -0.042 0.011 -0.050 0.029 0.039 -0.108 0.082
-0.002 -0.006 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 5 th omega 67.3433 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.145 -0.001 0.078 0.079 -0.002 -0.079 0.002 -0.001 0.078
-0.003 -0.001 -0.000 -0.000 -0.001 0.000 0.001 -0.001 -0.000
2 -0.001 0.217 0.012 0.023 -0.058 -0.003 0.052 -0.077 0.069
-0.001 -0.003 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 6 th omega 100.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.025 -0.062 0.074 0.075 -0.062 -0.075 0.062 -0.062 0.074
-0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 -0.062 0.030 0.045 0.029 -0.063 -0.021 0.061 -0.060 0.061
-0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 48.18 [%]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0262554600E+01 1.0262554600E+01 1.0262554600E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
bdgw6 1 14 1 14 1 14
bdgw8 1 14 1 14 1 14
cd_halfway_freq1 3.6749308830E+00 Hartree
cd_halfway_freq2 3.6749308830E+00 Hartree
cd_halfway_freq3 3.6749308830E+00 Hartree
cd_halfway_freq4 3.6749308830E+00 Hartree
cd_halfway_freq5 9.1873313495E-01 Hartree
cd_halfway_freq6 3.6749308830E+00 Hartree
cd_halfway_freq7 9.1873313495E-01 Hartree
cd_halfway_freq8 3.6749308830E+00 Hartree
cd_halfway_freq9 9.1873313495E-01 Hartree
cd_halfway_freq10 9.1873313495E-01 Hartree
cd_max_freq1 3.6749308830E+01 Hartree
cd_max_freq2 3.6749308830E+01 Hartree
cd_max_freq3 3.6749308830E+01 Hartree
cd_max_freq4 3.6749308830E+01 Hartree
cd_max_freq5 3.6749325398E+00 Hartree
cd_max_freq6 3.6749308830E+01 Hartree
cd_max_freq7 3.6749325398E+00 Hartree
cd_max_freq8 3.6749308830E+01 Hartree
cd_max_freq9 3.6749325398E+00 Hartree
cd_max_freq10 3.6749325398E+00 Hartree
cd_use_tangrid1 0
cd_use_tangrid2 0
cd_use_tangrid3 0
cd_use_tangrid4 0
cd_use_tangrid5 1
cd_use_tangrid6 0
cd_use_tangrid7 1
cd_use_tangrid8 0
cd_use_tangrid9 1
cd_use_tangrid10 1
cd_subset_freq1 0 0
cd_subset_freq2 0 0
cd_subset_freq3 0 0
cd_subset_freq4 0 0
cd_subset_freq5 0 0
cd_subset_freq6 0 0
cd_subset_freq7 0 0
cd_subset_freq8 0 0
cd_subset_freq9 1 7
cd_subset_freq10 8 13
diemac 1.20000000E+01
ecut1 6.00000000E+00 Hartree
ecut2 6.00000000E+00 Hartree
ecut3 5.99747930E+00 Hartree
ecut4 5.99747930E+00 Hartree
ecut5 5.99747930E+00 Hartree
ecut6 5.99747930E+00 Hartree
ecut7 5.99747930E+00 Hartree
ecut8 5.99747930E+00 Hartree
ecut9 5.99747930E+00 Hartree
ecut10 5.99747930E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 7.49684913E-01 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 7.49684913E-01 Hartree
ecuteps6 0.00000000E+00 Hartree
ecuteps7 7.49684913E-01 Hartree
ecuteps8 0.00000000E+00 Hartree
ecuteps9 7.49684913E-01 Hartree
ecuteps10 7.49684913E-01 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 3.74842456E+00 Hartree
ecutsigx5 0.00000000E+00 Hartree
ecutsigx6 3.74842456E+00 Hartree
ecutsigx7 0.00000000E+00 Hartree
ecutsigx8 3.74842456E+00 Hartree
ecutsigx9 0.00000000E+00 Hartree
ecutsigx10 0.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.99747930E+00 Hartree
ecutwfn4 5.99747930E+00 Hartree
ecutwfn5 5.99747930E+00 Hartree
ecutwfn6 5.99747930E+00 Hartree
ecutwfn7 5.99747930E+00 Hartree
ecutwfn8 5.99747930E+00 Hartree
ecutwfn9 5.99747930E+00 Hartree
ecutwfn10 5.99747930E+00 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 1
etotal1 -5.6748194958E+00
etotal3 0.0000000000E+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 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 0
getden8 0
getden9 0
getden10 0
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 0
getqps6 0
getqps7 6
getqps8 6
getqps9 0
getqps10 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getscr7 0
getscr8 5
getscr9 0
getscr10 0
getkss1 0
getkss2 0
getkss3 2
getkss4 2
getkss5 2
getkss6 2
getkss7 2
getkss8 2
getkss9 2
getkss10 2
getwfk1 0
getwfk2 1
getwfk3 0
getwfk4 0
getwfk5 0
getwfk6 0
getwfk7 0
getwfk8 0
getwfk9 0
getwfk10 0
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 0
gwcalctyp5 29
gwcalctyp6 29
gwcalctyp7 29
gwcalctyp8 29
gwcalctyp9 29
gwcalctyp10 29
inclvkb1 1
inclvkb2 1
inclvkb3 2
inclvkb4 2
inclvkb5 2
inclvkb6 2
inclvkb7 2
inclvkb8 2
inclvkb9 2
inclvkb10 2
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf8 7
iscf9 7
iscf10 7
istwfk1 2 3 7
istwfk2 1 1 1
istwfk3 1 1 1
istwfk4 1 1 1
istwfk5 1 1 1
istwfk6 1 1 1
istwfk7 1 1 1
istwfk8 1 1 1
istwfk9 1 1 1
istwfk10 1 1 1
ixc -208012
jdtset 1 2 3 4 5 6 7 8 9 10
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw8 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlen 1.45134439E+01
kptrlatt 2 0 0 0 2 0 0 0 2
kssform1 1
kssform2 3
kssform3 1
kssform4 1
kssform5 1
kssform6 1
kssform7 1
kssform8 1
kssform9 1
kssform10 1
P mkmem 3
natom 2
nband1 5
nband2 18
nband3 16
nband4 14
nband5 12
nband6 16
nband7 12
nband8 16
nband9 12
nband10 12
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf8 0
nbdbuf9 0
nbdbuf10 0
ndtset 10
nfreqim1 -1
nfreqim2 -1
nfreqim3 -1
nfreqim4 -1
nfreqim5 4
nfreqim6 -1
nfreqim7 4
nfreqim8 -1
nfreqim9 4
nfreqim10 0
nfreqre1 -1
nfreqre2 -1
nfreqre3 -1
nfreqre4 -1
nfreqre5 13
nfreqre6 -1
nfreqre7 13
nfreqre8 -1
nfreqre9 13
nfreqre10 13
ngfft1 18 18 18
ngfft2 18 18 18
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 16 16 16
ngfft8 16 16 16
ngfft9 16 16 16
ngfft10 16 16 16
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
nkptgw5 0
nkptgw6 3
nkptgw7 0
nkptgw8 3
nkptgw9 0
nkptgw10 0
nkpt 3
nomegasf1 100
nomegasf2 100
nomegasf3 100
nomegasf4 100
nomegasf5 250
nomegasf6 100
nomegasf7 250
nomegasf8 100
nomegasf9 250
nomegasf10 250
npweps1 0
npweps2 0
npweps3 15
npweps4 0
npweps5 15
npweps6 0
npweps7 15
npweps8 0
npweps9 15
npweps10 15
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 113
npwsigx5 0
npwsigx6 113
npwsigx7 0
npwsigx8 113
npwsigx9 0
npwsigx10 0
npwwfn1 0
npwwfn2 0
npwwfn3 181
npwwfn4 181
npwwfn5 181
npwwfn6 181
npwwfn7 181
npwwfn8 181
npwwfn9 181
npwwfn10 181
nstep1 15
nstep2 12
nstep3 30
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
occ3 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
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
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
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
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
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
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
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
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 3
optdriver8 4
optdriver9 3
optdriver10 3
prtkden1 1
prtkden2 1
prtkden3 0
prtkden4 0
prtkden5 0
prtkden6 0
prtkden7 0
prtkden8 0
prtkden9 0
prtkden10 0
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
spgroup 227
spmeth1 0
spmeth2 0
spmeth3 0
spmeth4 0
spmeth5 1
spmeth6 0
spmeth7 1
spmeth8 0
spmeth9 1
spmeth10 1
strten1 8.1618388421E-03 8.1618388421E-03 8.1618388421E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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 1
symsigma5 0
symsigma6 0
symsigma7 0
symsigma8 0
symsigma9 0
symsigma10 0
symchi1 0
symchi2 0
symchi3 1
symchi4 0
symchi5 1
symchi6 0
symchi7 1
symchi8 0
symchi9 1
symchi10 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-16
tolwfr3 0.00000000E+00
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
usekden 1
wtk 0.12500 0.50000 0.37500
xangst -6.7883874953E-01 -6.7883874953E-01 -6.7883874953E-01
6.7883874953E-01 6.7883874953E-01 6.7883874953E-01
xcart -1.2828193250E+00 -1.2828193250E+00 -1.2828193250E+00
1.2828193250E+00 1.2828193250E+00 1.2828193250E+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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment : in case gwcalctyp >= 10.
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment : Some pseudopotential generated using the FHI code were used.
-
- [3] ABINIT : First-principles approach of materials and nanosystem properties.
- 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
- Computer Phys. Comm. 180, 2582-2615 (2009).
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] A brief introduction to the ABINIT software package.
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Z. Kristallogr. 220, 558-562 (2005).
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
-
- And optionally :
-
- [5] First-principles computation of material properties : the ABINIT software project.
- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
- Comment : the original paper describing the ABINIT project.
-
- Proc. 0 individual time (sec): cpu= 10.0 wall= 10.0
================================================================================
Calculation completed.
.Delivered 47 WARNINGs and 54 COMMENTs to log file.
+Overall time at end (sec) : cpu= 10.0 wall= 10.0
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