scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v67mbpt/Refs/t36.abo

4213 lines
217 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t36/t36.abi
- output file -> t36.abo
- root for input files -> t36i
- root for output files -> t36o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 4.947 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.261 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 3.524 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 4
mpw = 531 nfft = 13824 nkpt = 4
================================================================================
P This job should need less than 5.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.521 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
amu 1.20110000E+01
autoparal 1
bdgw 1 8 1 8 1 8 1 8
chkparal 0
ecut 2.70000000E+01 Hartree
ecuteps 2.00000000E+00 Hartree
ecutsigx 2.70000000E+01 Hartree
ecutwfn 2.70000000E+01 Hartree
- fftalg 512
freqremax 4.00000000E+00 Hartree
getden1 0
getden2 -1
getden4 0
getden5 0
getden6 0
getden7 0
getden11 0
getden12 0
getden21 0
getden22 0
getqps1 0
getqps2 0
getqps4 0
getqps5 0
getqps6 -1
getqps7 -2
getqps11 7
getqps12 7
getqps21 7
getqps22 7
getscr1 0
getscr2 0
getscr4 0
getscr5 4
getscr6 0
getscr7 -1
getscr11 0
getscr12 -1
getscr21 0
getscr22 -1
getwfk1 0
getwfk2 0
getwfk4 2
getwfk5 2
getwfk6 2
getwfk7 2
getwfk11 2
getwfk12 2
getwfk21 2
getwfk22 2
gwcalctyp 29
gwgamma1 -4
gwgamma2 -4
gwgamma4 -4
gwgamma5 -4
gwgamma6 -4
gwgamma7 -4
gwgamma11 -6
gwgamma12 -6
gwgamma21 -11
gwgamma22 -11
gw_icutcoul 7
iscf1 7
iscf2 -2
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf11 7
iscf12 7
iscf21 7
iscf22 7
istwfk 1 0 0 0
ixc 11
jdtset 1 2 4 5 6 7 11 12 21 22
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990846E+01
P mkmem 4
natom 2
nband1 8
nband2 16
nband4 16
nband5 16
nband6 16
nband7 16
nband11 16
nband12 16
nband21 16
nband22 16
nbdbuf1 0
nbdbuf2 2
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf11 0
nbdbuf12 0
nbdbuf21 0
nbdbuf22 0
ndtset 10
nfreqim 4
nfreqre 6
ngfft 24 24 24
nkpt 4
nkptgw 4
npweps1 0
npweps2 0
npweps4 15
npweps5 15
npweps6 15
npweps7 15
npweps11 15
npweps12 15
npweps21 15
npweps22 15
npwsigx1 0
npwsigx2 0
npwsigx4 531
npwsigx5 531
npwsigx6 531
npwsigx7 531
npwsigx11 531
npwsigx12 531
npwsigx21 531
npwsigx22 531
npwwfn1 0
npwwfn2 0
npwwfn4 531
npwwfn5 531
npwwfn6 531
npwwfn7 531
npwwfn11 531
npwwfn12 531
npwwfn21 531
npwwfn22 531
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
occ11 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
occ12 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
occ21 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
occ22 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
optdriver1 0
optdriver2 0
optdriver4 3
optdriver5 4
optdriver6 3
optdriver7 4
optdriver11 3
optdriver12 4
optdriver21 3
optdriver22 4
ppmodel 0
rhoqpmix 2.00000000E-01
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
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
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe11 0.00000000E+00 Hartree
toldfe12 0.00000000E+00 Hartree
toldfe21 0.00000000E+00 Hartree
toldfe22 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 0.00000000E+00
typat 1 1
use_oldchi 0
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
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= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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= 24 24 24
ecut(hartree)= 27.000 => boxcut(ratio)= 2.15267
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/c.pbe.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/c.pbe.fhi
- OPIUM generated C potential
- 6.00000 4.00000 110527 znucl, zion, pspdat
6 11 1 1 1122 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm : epsatm= 0.96697109
--- l ekb(1:nproj) -->
0 4.575523
pspatm: atomic psp has been read and splines computed
1.54715374E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 511.222 511.190
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.332132128515 -1.133E+01 3.619E-02 3.738E+01
ETOT 2 -11.342875426965 -1.074E-02 7.535E-04 4.332E-01
ETOT 3 -11.342912280151 -3.685E-05 7.914E-05 1.258E-02
ETOT 4 -11.342913278264 -9.981E-07 1.359E-05 3.939E-05
ETOT 5 -11.342913280550 -2.286E-09 1.448E-06 4.671E-08
ETOT 6 -11.342913280552 -2.096E-12 2.736E-07 1.144E-10
ETOT 7 -11.342913280552 1.634E-13 2.951E-08 1.283E-13
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.634E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94019668E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.94019668E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.94019668E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703266, 3.3703266, ]
- [ 3.3703266, 0.0000000, 3.3703266, ]
- [ 3.3703266, 3.3703266, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567760E+01
convergence: {deltae: 1.634E-13, res2: 1.283E-13, residm: 2.951E-08, diffor: null, }
etotal : -1.13429133E+01
entropy : 0.00000000E+00
fermie : 4.70431081E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.94019668E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.94019668E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.94019668E-04, ]
pressure_GPa: 1.4535E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.71839384
2 2.00000 4.71839384
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 92.318E-11; max= 29.506E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89175000000000 0.89175000000000 0.89175000000000
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= 6.740653116003 6.740653116003 6.740653116003 bohr
= 3.567000000000 3.567000000000 3.567000000000 angstroms
prteigrs : about to open file t36o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.47043 Average Vxc (hartree)= -0.48307
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 8, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31819 0.47043 0.47043 0.47043 0.67703 0.67703 0.67703 0.96837
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.36089186557973E+00
hartree : 9.92914646464843E-01
xc : -3.57233941559704E+00
Ewald energy : -1.27864121210521E+01
psp_core : 2.02063340100922E-01
local_psp : -5.73923667558071E+00
non_local_psp : 1.19920507953257E+00
total_energy : -1.13429132805518E+01
total_energy_eV : -3.08656367367786E+02
band_energy : 1.14974183118442E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.94019668E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.94019668E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.94019668E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4535E+01 GPa]
- sigma(1 1)= -1.45345580E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.45345580E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.45345580E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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= 24 24 24
ecut(hartree)= 27.000 => boxcut(ratio)= 2.15267
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t36o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
4.44E-13 3.11E-13 1.41E-13 2.62E-13 1.31E-13 9.60E-13 6.64E-13 5.59E-13
1.08E-13 7.55E-13 3.35E-13 3.98E-13 2.27E-13 1.35E-13 1.58E-13 4.67E-13
-3.1819E-01 4.7043E-01 4.7043E-01 4.7043E-01 6.7703E-01 6.7703E-01
6.7703E-01 9.6837E-01 1.1841E+00 1.4506E+00 1.4506E+00 1.4872E+00
1.4872E+00 1.4872E+00 1.7511E+00 2.2695E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703266, 3.3703266, ]
- [ 3.3703266, 0.0000000, 3.3703266, ]
- [ 3.3703266, 3.3703266, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567760E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.768E-13, diffor: 0.000E+00, }
etotal : -1.13429133E+01
entropy : 0.00000000E+00
fermie : 4.70431081E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.71839384
2 2.00000 4.71839384
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.034E-14; max= 97.684E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89175000000000 0.89175000000000 0.89175000000000
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
= 3.567000000000 3.567000000000 3.567000000000 angstroms
prteigrs : about to open file t36o_DS2_EIG
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 16, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31819 0.47043 0.47043 0.47043 0.67703 0.67703 0.67703 0.96837
1.18406 1.45059 1.45059 1.48718 1.48718 1.48718 1.75106 2.26953
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- 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
rdqps: reading QP wavefunctions of the previous step
looking for file t36i_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.176911E+01 0.000000E+00
3 4.353821E+01 0.000000E+00
4 6.530732E+01 0.000000E+00
5 8.707643E+01 0.000000E+00
6 1.088455E+02 0.000000E+00
7 0.000000E+00 7.702537E+00
8 0.000000E+00 2.111343E+01
9 0.000000E+00 4.446316E+01
10 0.000000E+00 8.511739E+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 -7.339 0.000 -1.734 0.000 -1.715 -0.000 -1.724 -0.000
-0.000 0.000 -3.231 -0.000 -1.314 0.000 -1.317 0.000 -1.315
chi0(G,G') at the 2 th omega 21.7691 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 1.160 4.486 -0.357 -2.738 -0.332 -2.738 -0.344 -2.738
0.000 -7.248 5.306 0.793 -1.751 0.793 -1.756 0.793 -1.753
chi0(G,G') at the 3 th omega 43.5382 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 5.225 -5.838 0.003 1.772 0.119 1.774 0.065 1.774
0.000 -7.792 -3.764 2.206 0.993 2.208 0.971 2.207 0.987
chi0(G,G') at the 4 th omega 65.3073 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 3.047 -0.001 0.250 0.000 0.195 -0.006 0.221 -0.007
0.000 -0.034 0.175 -0.009 -0.126 0.001 -0.081 0.001 -0.104
chi0(G,G') at the 5 th omega 87.0764 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 1.077 0.001 0.110 -0.001 0.099 0.001 0.104 0.001
0.000 -0.005 0.123 0.001 0.019 -0.001 0.021 -0.001 0.020
chi0(G,G') at the 6 th omega 108.8455 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 0.615 0.000 0.067 -0.000 0.062 0.000 0.064 0.000
0.000 -0.002 0.077 0.000 0.017 -0.000 0.018 -0.001 0.017
chi0(G,G') at the 7 th omega 0.0000 7.7025 [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 -6.293 0.000 -1.345 0.000 -1.326 -0.000 -1.335 -0.000
-0.000 0.000 -2.487 -0.000 -0.948 0.000 -0.952 0.000 -0.949
chi0(G,G') at the 8 th omega 0.0000 21.1134 [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 -3.946 0.000 -0.694 0.000 -0.677 -0.000 -0.685 -0.000
-0.000 0.000 -1.179 -0.000 -0.408 0.000 -0.412 0.000 -0.410
chi0(G,G') at the 9 th omega 0.0000 44.4632 [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 -1.867 0.000 -0.274 0.000 -0.263 -0.000 -0.268 -0.000
-0.000 0.000 -0.398 -0.000 -0.130 0.000 -0.132 0.000 -0.131
chi0(G,G') at the 10 th omega 0.0000 85.1174 [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 -0.711 -0.000 -0.092 0.000 -0.087 -0.000 -0.090 -0.000
-0.000 0.000 -0.120 -0.000 -0.036 0.000 -0.037 0.000 -0.037
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 10.0739
dielectric constant without local fields = 10.3663
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 36.94 [%]
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
0.099 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.099 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-1.105 0.006 0.051 -0.017 -0.152 0.017 0.152 -0.006 -0.051
-0.369 -0.051 0.006 0.152 -0.017 -0.152 0.017 0.051 -0.006
1 2 3 4 5 6 7 8 9
-1.105 -0.051 -0.006 0.152 0.017 -0.152 -0.017 0.051 0.006
-0.369 -0.006 0.051 0.017 -0.152 -0.017 0.152 0.006 -0.051
Upper and lower wings at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.360 -0.049 -0.036 0.133 0.114 -0.131 -0.115 0.052 0.036
-0.931 0.036 -0.049 -0.114 0.133 0.115 -0.131 -0.036 0.052
1 2 3 4 5 6 7 8 9
2.360 0.038 0.050 -0.115 -0.133 0.115 0.131 -0.037 -0.052
-0.931 0.050 -0.038 -0.133 0.115 0.131 -0.115 -0.052 0.037
Upper and lower wings at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.427 -0.018 0.016 0.053 -0.051 -0.053 0.052 0.018 -0.017
-0.006 -0.016 -0.018 0.051 0.053 -0.052 -0.053 0.017 0.018
1 2 3 4 5 6 7 8 9
1.427 -0.018 0.017 0.052 -0.053 -0.051 0.054 0.017 -0.017
-0.006 0.017 0.018 -0.053 -0.052 0.054 0.051 -0.017 -0.017
Upper and lower wings at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.175 -0.004 0.004 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 -0.004 -0.004 0.014 0.014 -0.014 -0.014 0.004 0.004
1 2 3 4 5 6 7 8 9
1.175 -0.004 0.004 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 0.004 0.004 -0.014 -0.014 0.014 0.014 -0.004 -0.004
Upper and lower wings at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.102 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
1 2 3 4 5 6 7 8 9
1.102 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
Upper and lower wings at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
0.163 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.163 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
0.386 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.386 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
0.684 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.684 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
0.878 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.878 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002
0.000 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.333333, 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 -4.234 -0.803 0.732 -0.804 -0.876 -0.803 -0.881 -0.804 -0.878
0.000 -0.803 -0.732 -0.805 0.876 -0.802 0.880 -0.804 0.878
2 -0.803 -5.851 0.000 -1.437 0.000 -1.422 -0.003 -1.436 -0.001
0.803 0.000 -2.650 -0.001 -0.801 0.000 -0.789 -0.001 -0.794
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.962 0.405 0.117 3.212 -1.468 3.214 -1.474 3.214 -1.470
-7.556 -4.509 -0.809 -6.433 -0.996 -6.430 -0.991 -6.432 -0.993
2 -4.509 -6.943 1.080 -1.329 -0.817 -1.309 -0.820 -1.328 -0.818
-0.405 -2.899 -4.231 -3.268 1.922 -3.267 1.937 -3.268 1.931
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.904 -0.071 0.575 -0.262 -0.010 -0.227 -0.139 -0.234 -0.059
-0.162 0.114 -0.172 -0.215 -0.193 -0.147 -0.126 -0.188 -0.137
2 0.115 2.100 -4.691 0.857 1.082 1.079 0.985 0.940 1.077
0.072 -6.609 -3.501 -1.571 0.416 -1.543 0.728 -1.563 0.585
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.430 0.499 -0.112 -0.074 0.071 -0.073 0.062 -0.081 0.064
-0.048 -0.384 0.178 0.044 -0.004 0.052 -0.017 0.053 -0.010
2 -0.385 1.658 0.626 -0.011 0.860 0.005 0.796 -0.003 0.866
-0.502 -9.293 -0.005 1.418 0.671 1.395 0.646 1.457 0.666
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.219 0.084 -0.057 0.008 0.052 0.008 0.054 0.008 0.053
-0.001 0.083 0.058 0.008 -0.053 0.007 -0.054 0.007 -0.054
2 0.083 0.944 0.000 0.087 -0.000 0.079 0.002 0.087 0.001
-0.083 -0.004 0.096 0.001 0.016 -0.001 0.012 -0.000 0.013
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.134 0.048 -0.033 0.007 0.032 0.006 0.033 0.006 0.032
-0.001 0.048 0.033 0.007 -0.032 0.006 -0.033 0.006 -0.032
2 0.048 0.526 0.000 0.054 -0.000 0.050 0.001 0.054 0.001
-0.048 -0.002 0.061 0.000 0.014 -0.000 0.012 -0.000 0.012
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -3.346 -0.671 0.544 -0.608 -0.679 -0.606 -0.683 -0.607 -0.681
0.000 -0.671 -0.544 -0.608 0.679 -0.606 0.683 -0.607 0.681
2 -0.671 -5.025 0.000 -1.130 0.000 -1.114 -0.002 -1.129 -0.001
0.671 0.000 -2.128 -0.001 -0.605 0.000 -0.594 -0.001 -0.599
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -1.624 -0.372 0.258 -0.240 -0.343 -0.239 -0.347 -0.240 -0.344
0.000 -0.372 -0.258 -0.241 0.343 -0.239 0.346 -0.239 0.345
2 -0.372 -3.136 0.000 -0.572 0.000 -0.559 -0.002 -0.572 -0.001
0.372 0.000 -1.015 -0.001 -0.286 0.000 -0.277 -0.001 -0.280
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.584 -0.159 0.106 -0.063 -0.130 -0.062 -0.132 -0.062 -0.131
0.000 -0.159 -0.106 -0.063 0.130 -0.062 0.132 -0.062 0.131
2 -0.159 -1.504 0.000 -0.222 0.000 -0.214 -0.001 -0.222 -0.001
0.159 0.000 -0.331 -0.001 -0.097 0.000 -0.092 -0.000 -0.094
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.189 -0.058 0.039 -0.015 -0.043 -0.015 -0.044 -0.015 -0.043
0.000 -0.058 -0.039 -0.015 0.043 -0.015 0.044 -0.015 0.044
2 -0.058 -0.584 0.000 -0.075 0.000 -0.071 -0.001 -0.075 -0.000
0.058 0.000 -0.097 -0.000 -0.028 0.000 -0.026 -0.000 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 71.51 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 0.333333, 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 -5.450 -1.130 -0.558 -0.559 -1.130 -0.560 -1.130 -1.130 -0.559
0.000 -1.130 0.560 -0.559 1.131 -0.558 1.130 -1.129 0.560
2 -1.130 -6.197 0.003 -1.467 -0.000 -1.439 0.000 -1.373 0.001
1.130 0.000 -1.986 -0.000 -0.591 0.002 -0.594 0.001 -0.714
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.942 1.347 0.279 3.581 -3.508 3.580 -3.508 1.347 0.279
-5.160 -3.508 -3.580 0.279 -1.347 0.280 -1.347 -3.508 -3.580
2 -3.509 -12.331 0.816 -1.968 -0.919 -1.933 -0.919 -2.183 1.541
-1.348 -8.044 -3.938 -3.410 0.035 -3.407 0.032 -3.830 -1.658
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.028 0.872 0.399 0.678 0.311 0.677 0.311 0.872 0.398
-0.420 0.311 -0.677 0.399 -0.872 0.399 -0.872 0.312 -0.677
2 0.305 0.080 -3.023 0.001 -0.261 0.157 -0.261 -1.029 -2.034
-0.878 -5.191 -1.317 -0.242 0.092 -0.230 0.113 -1.975 0.122
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.606 0.287 -0.055 -0.043 0.132 -0.056 0.123 0.284 -0.069
-0.009 0.121 0.051 -0.067 -0.280 -0.057 -0.291 0.133 0.048
2 0.128 4.186 -0.247 0.123 -3.388 0.078 -3.421 -0.100 -0.369
-0.279 -3.857 0.289 -0.339 -0.114 -0.302 -0.063 -3.314 -0.311
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.292 0.079 -0.012 -0.011 0.078 -0.011 0.078 0.079 -0.011
-0.002 0.078 0.011 -0.011 -0.079 -0.012 -0.079 0.078 0.011
2 0.078 1.002 -0.001 0.103 -0.000 0.088 0.000 0.075 -0.000
-0.079 -0.004 0.090 0.000 0.012 -0.001 0.016 -0.002 0.011
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.178 0.047 -0.005 -0.004 0.046 -0.004 0.046 0.047 -0.004
-0.001 0.046 0.004 -0.004 -0.047 -0.005 -0.047 0.046 0.004
2 0.046 0.561 -0.001 0.063 -0.000 0.055 0.000 0.046 -0.000
-0.047 -0.002 0.057 -0.000 0.011 -0.001 0.013 -0.001 0.011
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -4.332 -0.891 -0.441 -0.442 -0.890 -0.442 -0.891 -0.891 -0.442
0.000 -0.891 0.442 -0.441 0.891 -0.441 0.891 -0.890 0.442
2 -0.891 -5.337 0.003 -1.209 -0.000 -1.181 0.000 -1.022 0.001
0.891 0.000 -1.621 -0.000 -0.463 0.001 -0.466 0.001 -0.532
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -2.080 -0.442 -0.172 -0.173 -0.442 -0.173 -0.442 -0.442 -0.172
0.000 -0.442 0.173 -0.172 0.442 -0.172 0.442 -0.441 0.173
2 -0.442 -3.355 0.003 -0.658 -0.000 -0.633 0.000 -0.484 0.001
0.442 0.000 -0.841 -0.000 -0.237 0.001 -0.239 0.001 -0.257
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.755 -0.173 -0.033 -0.033 -0.172 -0.033 -0.172 -0.173 -0.033
0.000 -0.172 0.033 -0.033 0.173 -0.033 0.173 -0.172 0.033
2 -0.173 -1.612 0.002 -0.259 -0.000 -0.243 0.000 -0.185 0.000
0.172 0.000 -0.295 -0.000 -0.082 0.001 -0.084 0.001 -0.090
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.247 -0.060 -0.003 -0.004 -0.059 -0.004 -0.060 -0.060 -0.003
0.000 -0.060 0.004 -0.003 0.060 -0.003 0.060 -0.059 0.004
2 -0.060 -0.625 0.001 -0.087 0.000 -0.079 0.000 -0.062 0.000
0.060 0.000 -0.089 -0.000 -0.023 0.000 -0.025 0.000 -0.026
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 68.56 [%]
--------------------------------------------------------------------------------
q-point number 4 q = (-0.333333, 0.333333, 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 -6.971 -0.540 -0.957 -1.410 -1.415 -1.414 -1.409 -0.955 -0.542
0.000 -0.542 0.956 -1.409 1.415 -1.415 1.411 -0.956 0.541
2 -0.540 -7.812 0.003 -1.306 0.003 -1.289 0.001 -1.011 -0.000
0.542 0.000 -1.892 -0.001 -0.324 0.000 -0.324 -0.001 -0.663
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.844 1.364 -0.635 2.310 -7.032 2.304 -7.024 0.283 -0.394
-11.014 -0.394 -0.282 -7.024 -2.304 -7.031 -2.310 -0.635 -1.363
2 -0.392 -7.138 1.396 -1.810 -2.906 -1.788 -2.908 -2.453 -4.914
-1.362 -9.335 -0.565 -3.456 -1.851 -3.455 -1.851 2.581 -2.545
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.477 0.491 -0.309 -0.383 -0.022 -0.417 0.032 -0.382 1.384
-1.337 1.384 0.384 0.032 0.417 -0.021 0.385 -0.308 -0.490
2 1.394 2.424 -2.305 0.345 -0.401 0.451 -0.414 2.416 -0.107
-0.481 -3.468 0.483 1.027 -0.376 1.042 -0.363 0.180 0.605
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.216 -0.117 0.468 0.053 0.246 0.059 0.235 0.191 -0.108
-0.023 -0.107 -0.199 0.235 -0.059 0.244 -0.055 0.466 0.107
2 -0.114 1.642 0.130 0.277 -0.017 0.245 -0.007 0.143 0.067
0.110 -0.078 0.159 -0.001 -0.046 -0.006 -0.045 -0.137 -0.011
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.555 -0.031 0.120 0.085 0.086 0.086 0.083 0.120 -0.030
-0.003 -0.030 -0.121 0.083 -0.087 0.085 -0.085 0.120 0.030
2 -0.031 0.718 -0.001 0.107 -0.002 0.098 -0.000 0.060 0.000
0.030 -0.003 0.065 -0.000 0.007 -0.001 0.008 0.000 -0.000
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.333 -0.015 0.070 0.052 0.053 0.053 0.052 0.070 -0.015
-0.002 -0.015 -0.070 0.052 -0.054 0.053 -0.053 0.069 0.015
2 -0.015 0.427 -0.000 0.065 -0.001 0.060 -0.000 0.037 0.000
0.015 -0.002 0.041 -0.000 0.006 -0.000 0.007 0.000 0.001
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -5.787 -0.424 -0.829 -1.139 -1.144 -1.143 -1.138 -0.827 -0.425
0.000 -0.425 0.828 -1.138 1.144 -1.144 1.140 -0.828 0.424
2 -0.424 -6.542 0.003 -1.184 0.003 -1.167 0.001 -0.844 -0.000
0.425 0.000 -1.495 -0.001 -0.262 0.000 -0.262 -0.001 -0.486
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -3.161 -0.142 -0.499 -0.595 -0.599 -0.598 -0.594 -0.498 -0.144
0.000 -0.144 0.498 -0.594 0.599 -0.599 0.595 -0.499 0.143
2 -0.142 -3.684 0.002 -0.696 0.002 -0.681 0.001 -0.446 -0.000
0.144 0.000 -0.694 -0.001 -0.141 0.000 -0.141 -0.001 -0.156
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -1.277 -0.009 -0.225 -0.226 -0.229 -0.228 -0.226 -0.224 -0.010
0.000 -0.010 0.224 -0.226 0.228 -0.229 0.226 -0.225 0.009
2 -0.009 -1.547 0.002 -0.273 0.002 -0.263 0.001 -0.169 -0.000
0.010 0.000 -0.225 -0.001 -0.050 0.000 -0.050 -0.001 -0.032
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.439 0.008 -0.083 -0.074 -0.075 -0.075 -0.074 -0.083 0.007
0.000 0.007 0.083 -0.074 0.075 -0.075 0.074 -0.083 -0.007
2 0.008 -0.546 0.001 -0.090 0.001 -0.085 0.000 -0.054 -0.000
-0.007 0.000 -0.066 -0.000 -0.014 0.000 -0.014 -0.000 -0.006
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 63.90 [%]
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 24x 24x 24
total number of points = 13824
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t36i_DS5_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.14974183609318E+00
QP Hartree energy [Ha] = 9.92914642215398E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.6219 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2427 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 531
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 531
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 4
number of symmetry operations 48
number of k-points in BZ 27
number of q-points in BZ 27
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 531
number of bands 16
number of q-points in IBZ 4
number of frequencies 10
number of real frequencies 6
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.622
QP_gap : 7.077
Delta_QP_KS: 1.455
data: !SigmaeeData |
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 -8.658 -14.843 -8.658 6.185 -24.726 10.976 1.000 0.000 -13.750 1.093 -7.565 -7.565
2 12.801 -17.009 12.801 29.810 -19.335 3.274 1.000 0.000 -16.061 0.948 13.749 13.730
3 12.801 -17.009 12.801 29.810 -19.335 3.270 1.000 0.000 -16.065 0.944 13.745 13.746
4 12.801 -17.009 12.801 29.810 -19.335 3.265 1.000 0.000 -16.069 0.940 13.741 13.758
5 18.423 -15.630 18.423 34.053 -8.977 -4.258 1.000 0.000 -13.236 2.394 20.817 20.812
6 18.423 -15.630 18.423 34.053 -8.977 -4.254 1.000 0.000 -13.231 2.399 20.822 20.819
7 18.423 -15.630 18.423 34.053 -8.977 -4.260 1.000 0.000 -13.237 2.393 20.816 20.825
8 26.351 -16.367 26.351 42.717 -7.787 -7.109 1.000 0.000 -14.896 1.471 27.822 27.822
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.333, 0.000, 0.000, ]
spin : 1
KS_gap : 10.676
QP_gap : 12.405
Delta_QP_KS: 1.729
data: !SigmaeeData |
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 -5.629 -15.109 -5.629 9.479 -24.002 9.615 1.000 0.000 -14.388 0.721 -4.908 -4.909
2 3.455 -15.500 3.455 18.955 -20.728 5.594 1.000 0.000 -15.134 0.366 3.821 3.813
3 10.467 -16.640 10.467 27.107 -19.575 3.712 1.000 0.000 -15.863 0.778 11.244 11.236
4 10.467 -16.640 10.467 27.107 -19.575 3.718 1.000 0.000 -15.857 0.783 11.250 11.258
5 21.143 -15.557 21.143 36.700 -8.295 -4.750 1.000 0.000 -13.045 2.512 23.655 23.373
6 21.143 -15.557 21.143 36.700 -8.295 -4.737 1.000 0.000 -13.031 2.526 23.668 23.649
7 21.529 -15.699 21.529 37.228 -8.758 -5.082 1.000 0.000 -13.840 1.859 23.388 23.674
8 28.203 -14.941 28.203 43.144 -6.059 -6.783 1.000 0.000 -12.842 2.098 30.302 30.325
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 9.571
QP_gap : 10.629
Delta_QP_KS: 1.058
data: !SigmaeeData |
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 -4.622 -15.175 -4.622 10.554 -23.714 9.165 1.000 0.000 -14.550 0.626 -3.996 -3.996
2 5.663 -16.356 5.663 22.019 -21.204 5.180 1.000 0.000 -16.024 0.332 5.995 5.993
3 7.473 -16.043 7.473 23.516 -19.866 4.387 1.000 0.000 -15.479 0.563 8.036 8.035
4 7.473 -16.043 7.473 23.516 -19.866 4.388 1.000 0.000 -15.478 0.564 8.037 8.037
5 17.044 -14.247 17.044 31.291 -8.358 -4.268 1.000 0.000 -12.625 1.622 18.666 18.666
6 20.660 -13.143 20.660 33.803 -6.700 -5.028 1.000 0.000 -11.728 1.416 22.076 22.077
7 27.007 -16.708 27.007 43.715 -7.634 -6.154 1.000 0.000 -13.788 2.920 29.927 29.906
8 27.007 -16.708 27.007 43.715 -7.634 -6.164 1.000 0.000 -13.798 2.910 29.917 29.940
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 11.154
QP_gap : 12.211
Delta_QP_KS: 1.057
data: !SigmaeeData |
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 -1.207 -15.779 -1.207 14.572 -23.283 7.876 1.000 0.000 -15.407 0.371 -0.836 -0.844
2 1.903 -15.803 1.903 17.706 -21.980 6.485 1.000 0.000 -15.495 0.308 2.211 2.200
3 3.426 -14.889 3.426 18.315 -19.699 5.211 1.000 0.000 -14.487 0.401 3.828 3.827
4 8.097 -16.201 8.097 24.298 -19.865 4.261 1.000 0.000 -15.604 0.597 8.694 8.694
5 19.251 -13.882 19.251 33.133 -7.579 -4.649 1.000 0.000 -12.228 1.654 20.905 20.905
6 25.849 -16.354 25.849 42.202 -7.503 -6.011 1.000 0.000 -13.515 2.839 28.687 28.687
7 26.486 -15.854 26.486 42.340 -7.159 -6.255 1.000 0.000 -13.414 2.441 28.927 28.935
8 27.981 -16.319 27.981 44.300 -7.058 -6.875 1.000 0.000 -13.933 2.387 30.368 30.379
...
New Fermi energy : 5.957694E-01 Ha , 1.621171E+01 eV
New Exchange energy : -3.102726E+00 Ha , -8.442946E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.0540 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.9078 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
writing QP data on file : t36o_DS5_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 2.399 0.000) for band index: 6
. kptgw no: 2; Maximum DeltaE = ( 2.526 0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( 2.920 0.000) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( 2.839 -0.000) for band index: 6
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- 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
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS5_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.176911E+01 0.000000E+00
3 4.353821E+01 0.000000E+00
4 6.530732E+01 0.000000E+00
5 8.707643E+01 0.000000E+00
6 1.088455E+02 0.000000E+00
7 0.000000E+00 7.702537E+00
8 0.000000E+00 2.111343E+01
9 0.000000E+00 4.446316E+01
10 0.000000E+00 8.511739E+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 -6.932 -0.000 -1.547 0.000 -1.527 -0.000 -1.536 -0.000
-0.000 0.000 -2.861 -0.000 -1.119 0.000 -1.123 0.000 -1.120
chi0(G,G') at the 2 th omega 21.7691 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 -17.916 25.842 -11.354 7.981 -11.349 7.979 -11.354 8.011
-0.000 -28.312 -9.741 -8.490 -9.457 -8.489 -9.475 -8.521 -9.471
chi0(G,G') at the 3 th omega 43.5382 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 3.691 -0.596 0.030 0.180 0.175 0.183 0.108 0.183
-0.000 -1.974 -2.682 0.246 0.341 0.252 0.309 0.248 0.331
chi0(G,G') at the 4 th omega 65.3073 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 2.952 0.000 0.245 0.004 0.201 -0.006 0.221 -0.006
0.000 -0.029 0.223 -0.009 -0.080 0.002 -0.043 0.002 -0.063
chi0(G,G') at the 5 th omega 87.0764 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 1.085 0.001 0.114 -0.001 0.103 0.001 0.108 0.001
0.000 -0.005 0.140 0.000 0.026 -0.001 0.028 -0.001 0.027
chi0(G,G') at the 6 th omega 108.8455 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 0.622 0.000 0.070 -0.000 0.064 0.000 0.067 0.000
0.000 -0.002 0.088 0.000 0.020 -0.000 0.022 -0.001 0.021
chi0(G,G') at the 7 th omega 0.0000 7.7025 [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 -6.116 -0.000 -1.268 0.000 -1.249 -0.000 -1.258 -0.000
-0.000 0.000 -2.317 -0.000 -0.866 0.000 -0.870 0.000 -0.867
chi0(G,G') at the 8 th omega 0.0000 21.1134 [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 -3.969 -0.000 -0.697 0.000 -0.680 -0.000 -0.688 -0.000
-0.000 0.000 -1.178 -0.000 -0.409 0.000 -0.413 0.000 -0.410
chi0(G,G') at the 9 th omega 0.0000 44.4632 [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 -1.902 -0.000 -0.282 0.000 -0.271 -0.000 -0.276 -0.000
-0.000 0.000 -0.421 -0.000 -0.139 0.000 -0.141 0.000 -0.140
chi0(G,G') at the 10 th omega 0.0000 85.1174 [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 -0.724 -0.000 -0.096 0.000 -0.090 -0.000 -0.093 -0.000
-0.000 0.000 -0.131 -0.000 -0.040 0.000 -0.042 0.000 -0.041
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 9.0640
dielectric constant without local fields = 9.2938
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 37.55 [%]
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
0.110 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.110 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.562 -0.005 0.063 0.015 -0.188 -0.015 0.188 0.005 -0.063
-0.797 -0.063 -0.005 0.188 0.015 -0.188 -0.015 0.063 0.005
1 2 3 4 5 6 7 8 9
-0.562 -0.063 0.005 0.188 -0.015 -0.188 0.015 0.063 -0.005
-0.797 0.005 0.063 -0.015 -0.188 0.015 0.188 -0.005 -0.063
Upper and lower wings at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.872 0.047 -0.025 -0.157 0.092 0.158 -0.092 -0.045 0.026
-0.532 0.025 0.047 -0.092 -0.157 0.092 0.158 -0.026 -0.045
1 2 3 4 5 6 7 8 9
2.872 0.027 -0.045 -0.093 0.156 0.092 -0.158 -0.028 0.044
-0.532 -0.045 -0.027 0.156 0.093 -0.158 -0.092 0.044 0.028
Upper and lower wings at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.470 -0.018 0.016 0.052 -0.050 -0.052 0.051 0.017 -0.016
-0.006 -0.016 -0.018 0.050 0.052 -0.051 -0.052 0.016 0.017
1 2 3 4 5 6 7 8 9
1.470 -0.017 0.016 0.051 -0.052 -0.050 0.053 0.017 -0.017
-0.006 0.016 0.017 -0.052 -0.051 0.053 0.050 -0.017 -0.017
Upper and lower wings at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.193 -0.004 0.004 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 -0.004 -0.004 0.014 0.014 -0.014 -0.014 0.004 0.004
1 2 3 4 5 6 7 8 9
1.193 -0.004 0.005 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 0.005 0.004 -0.014 -0.014 0.014 0.014 -0.004 -0.004
Upper and lower wings at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.112 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
1 2 3 4 5 6 7 8 9
1.112 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
Upper and lower wings at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
0.164 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.164 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
0.369 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.369 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
0.665 0.004 -0.004 -0.013 0.013 0.014 -0.013 -0.004 0.004
-0.000 0.004 0.004 -0.013 -0.013 0.013 0.014 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.665 0.004 -0.004 -0.013 0.013 0.014 -0.013 -0.004 0.004
-0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.014 0.004 0.004
Upper and lower wings at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
0.869 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.869 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.333333, 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 -3.935 -0.749 0.674 -0.722 -0.830 -0.720 -0.834 -0.721 -0.832
0.000 -0.749 -0.674 -0.722 0.830 -0.720 0.833 -0.721 0.832
2 -0.749 -5.538 0.000 -1.293 0.000 -1.277 -0.003 -1.293 -0.001
0.749 0.000 -2.362 -0.001 -0.687 0.000 -0.675 -0.001 -0.680
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 10.136 -1.508 0.403 5.455 -1.617 5.437 -1.615 5.475 -1.610
-8.339 -1.790 -7.849 0.059 -5.026 0.057 -5.033 0.055 -5.018
2 -1.787 -7.137 10.691 0.484 2.029 0.517 2.040 0.461 2.023
1.509 -4.528 1.403 -1.791 2.675 -1.811 2.696 -1.777 2.661
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.275 0.938 0.602 0.295 0.052 -0.363 -0.227 -0.085 -0.144
-0.637 -0.705 -0.217 0.006 -0.585 0.204 -1.611 0.177 -1.154
2 -0.706 0.479 -0.503 -1.516 1.228 -2.212 -0.956 -1.874 -0.043
-0.939 -6.137 -1.595 -1.818 0.923 -0.375 -0.342 -0.926 0.293
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.469 0.277 -0.140 -0.001 0.117 -0.007 0.106 -0.010 0.106
-0.005 0.253 0.146 -0.012 -0.105 0.003 -0.112 -0.001 -0.115
2 0.254 4.336 0.010 -0.007 0.016 -0.013 0.002 0.003 -0.012
-0.276 -0.250 0.227 0.008 -0.113 0.044 -0.101 0.035 -0.118
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.230 0.084 -0.057 0.011 0.053 0.011 0.055 0.011 0.054
-0.001 0.083 0.057 0.012 -0.054 0.010 -0.055 0.011 -0.055
2 0.083 0.946 0.000 0.090 -0.000 0.083 0.002 0.091 0.001
-0.084 -0.004 0.112 0.001 0.020 -0.001 0.016 -0.000 0.017
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.141 0.048 -0.033 0.008 0.032 0.008 0.033 0.008 0.033
-0.001 0.048 0.033 0.009 -0.033 0.008 -0.033 0.008 -0.033
2 0.048 0.530 0.000 0.056 -0.000 0.052 0.001 0.056 0.001
-0.048 -0.002 0.071 0.000 0.016 -0.000 0.014 -0.000 0.014
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -3.241 -0.654 0.531 -0.578 -0.666 -0.576 -0.670 -0.577 -0.668
0.000 -0.654 -0.531 -0.578 0.666 -0.576 0.670 -0.577 0.668
2 -0.654 -4.879 0.000 -1.070 0.000 -1.055 -0.002 -1.070 -0.001
0.654 0.000 -1.969 -0.001 -0.545 0.000 -0.534 -0.001 -0.539
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -1.672 -0.383 0.266 -0.251 -0.351 -0.250 -0.354 -0.250 -0.352
0.000 -0.383 -0.266 -0.251 0.350 -0.249 0.354 -0.250 0.353
2 -0.383 -3.156 0.000 -0.580 0.000 -0.566 -0.002 -0.579 -0.001
0.383 0.000 -1.014 -0.001 -0.278 0.000 -0.269 -0.001 -0.273
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.615 -0.164 0.109 -0.070 -0.134 -0.069 -0.136 -0.070 -0.135
0.000 -0.164 -0.109 -0.070 0.134 -0.069 0.136 -0.069 0.135
2 -0.164 -1.531 0.000 -0.230 0.000 -0.221 -0.001 -0.230 -0.001
0.164 0.000 -0.353 -0.001 -0.101 0.000 -0.095 -0.000 -0.097
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.199 -0.059 0.039 -0.018 -0.044 -0.018 -0.045 -0.018 -0.045
0.000 -0.059 -0.039 -0.018 0.044 -0.017 0.045 -0.018 0.045
2 -0.059 -0.594 0.000 -0.077 0.000 -0.074 -0.001 -0.077 -0.000
0.059 0.000 -0.108 -0.000 -0.030 0.000 -0.028 -0.000 -0.029
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 74.90 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 0.333333, 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 -5.052 -1.051 -0.512 -0.514 -1.050 -0.514 -1.050 -1.051 -0.513
0.000 -1.050 0.514 -0.513 1.051 -0.512 1.051 -1.050 0.514
2 -1.051 -5.893 0.003 -1.356 -0.000 -1.327 0.000 -1.238 0.001
1.050 0.000 -1.780 -0.000 -0.508 0.002 -0.511 0.001 -0.624
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 8.116 5.168 -3.508 4.904 -4.027 4.902 -4.025 5.155 -3.504
-20.133 -4.030 -4.914 -3.515 -5.160 -3.508 -5.160 -4.029 -4.889
2 -4.039 -2.189 5.882 1.357 3.234 1.409 3.261 0.884 3.962
-5.161 -11.111 3.075 -7.705 1.561 -7.717 1.591 -8.084 -0.806
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.138 1.275 0.161 0.437 -0.167 0.436 -0.167 1.277 0.160
-0.675 -0.167 -0.436 0.161 -1.276 0.161 -1.276 -0.166 -0.436
2 -0.175 9.300 -0.038 1.107 2.058 1.295 2.049 2.093 -0.244
-1.284 -13.597 0.536 -2.450 2.587 -2.431 2.617 -5.391 -0.312
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.619 0.206 -0.025 -0.027 0.199 -0.060 0.181 0.196 -0.057
-0.007 0.177 0.049 -0.052 -0.187 -0.031 -0.215 0.203 0.037
2 0.189 3.852 0.015 0.218 -0.019 0.189 -0.090 0.367 -0.046
-0.186 -0.153 0.185 -0.050 -0.420 0.034 -0.367 -0.027 -0.194
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.306 0.081 -0.009 -0.008 0.079 -0.008 0.080 0.081 -0.008
-0.002 0.080 0.008 -0.008 -0.081 -0.009 -0.081 0.079 0.008
2 0.080 1.005 -0.001 0.106 -0.000 0.091 0.000 0.078 -0.000
-0.081 -0.004 0.104 0.000 0.015 -0.001 0.019 -0.002 0.015
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.187 0.048 -0.003 -0.003 0.047 -0.002 0.047 0.048 -0.003
-0.001 0.047 0.002 -0.003 -0.048 -0.003 -0.048 0.047 0.002
2 0.047 0.565 -0.001 0.065 0.000 0.057 0.000 0.048 -0.000
-0.048 -0.002 0.065 -0.000 0.013 -0.001 0.015 -0.001 0.013
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -4.184 -0.866 -0.421 -0.422 -0.865 -0.423 -0.865 -0.866 -0.422
0.000 -0.865 0.423 -0.422 0.866 -0.421 0.866 -0.865 0.423
2 -0.866 -5.193 0.003 -1.155 -0.000 -1.127 0.000 -0.970 0.001
0.865 0.000 -1.494 -0.000 -0.412 0.001 -0.415 0.001 -0.486
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -2.145 -0.456 -0.179 -0.180 -0.455 -0.180 -0.455 -0.456 -0.179
0.000 -0.455 0.180 -0.179 0.456 -0.179 0.456 -0.455 0.180
2 -0.456 -3.375 0.003 -0.660 -0.000 -0.636 0.000 -0.492 0.001
0.455 0.000 -0.828 -0.000 -0.226 0.001 -0.229 0.001 -0.250
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.796 -0.180 -0.038 -0.039 -0.179 -0.039 -0.180 -0.180 -0.038
0.000 -0.180 0.039 -0.038 0.180 -0.038 0.180 -0.179 0.039
2 -0.180 -1.640 0.002 -0.265 -0.000 -0.250 0.000 -0.192 0.000
0.180 0.000 -0.310 -0.000 -0.083 0.001 -0.086 0.001 -0.092
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.261 -0.062 -0.005 -0.006 -0.062 -0.006 -0.062 -0.062 -0.006
0.000 -0.062 0.006 -0.006 0.062 -0.005 0.062 -0.062 0.006
2 -0.062 -0.635 0.001 -0.089 0.000 -0.082 0.000 -0.065 0.000
0.062 0.000 -0.097 -0.000 -0.025 0.000 -0.026 0.000 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 71.62 [%]
--------------------------------------------------------------------------------
q-point number 4 q = (-0.333333, 0.333333, 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 -6.582 -0.489 -0.926 -1.318 -1.324 -1.323 -1.318 -0.925 -0.491
0.000 -0.491 0.925 -1.318 1.323 -1.323 1.319 -0.926 0.490
2 -0.489 -7.347 0.003 -1.227 0.003 -1.208 0.001 -0.945 -0.000
0.491 0.000 -1.673 -0.001 -0.279 0.000 -0.279 -0.001 -0.584
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.791 2.293 -0.934 2.831 -4.726 2.749 -4.786 1.759 -5.348
-11.939 -5.342 -1.729 -4.766 -2.742 -4.706 -2.825 -0.927 -2.260
2 -5.354 3.051 7.414 -2.192 -2.035 -2.136 -1.814 -5.022 -1.710
-2.268 -18.263 6.216 -6.009 0.977 -6.228 1.021 0.807 -0.119
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.607 -1.320 -2.446 -0.640 -2.368 -0.682 -2.297 0.561 3.380
-3.843 3.380 -0.559 -2.297 0.684 -2.368 0.642 -2.446 1.321
2 3.391 4.387 0.203 1.583 0.236 1.718 0.218 0.939 0.179
1.333 -9.334 0.276 2.717 -0.509 2.737 -0.488 2.409 0.583
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.231 -0.102 0.313 0.140 0.149 0.146 0.140 0.306 -0.095
-0.009 -0.094 -0.313 0.140 -0.146 0.147 -0.142 0.311 0.094
2 -0.100 1.654 0.002 0.273 -0.009 0.244 -0.001 0.135 0.004
0.096 -0.013 0.176 0.000 -0.024 -0.004 -0.024 -0.002 0.001
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.571 -0.027 0.120 0.088 0.089 0.090 0.087 0.120 -0.026
-0.003 -0.026 -0.121 0.087 -0.090 0.089 -0.088 0.120 0.026
2 -0.027 0.735 -0.001 0.112 -0.002 0.103 -0.000 0.062 0.000
0.026 -0.003 0.077 -0.000 0.009 -0.001 0.010 0.000 0.002
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.343 -0.013 0.070 0.055 0.055 0.055 0.054 0.070 -0.012
-0.002 -0.012 -0.070 0.054 -0.056 0.055 -0.055 0.070 0.013
2 -0.013 0.438 -0.000 0.068 -0.001 0.063 -0.000 0.039 0.000
0.012 -0.002 0.048 -0.000 0.008 -0.000 0.008 0.000 0.003
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -5.616 -0.397 -0.818 -1.098 -1.103 -1.103 -1.098 -0.816 -0.399
0.000 -0.399 0.817 -1.098 1.103 -1.103 1.099 -0.817 0.398
2 -0.397 -6.329 0.003 -1.130 0.003 -1.112 0.001 -0.815 -0.000
0.399 0.000 -1.375 -0.001 -0.237 0.000 -0.237 -0.001 -0.458
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -3.209 -0.150 -0.507 -0.602 -0.606 -0.605 -0.601 -0.506 -0.151
0.000 -0.151 0.506 -0.601 0.605 -0.605 0.602 -0.507 0.150
2 -0.150 -3.730 0.002 -0.696 0.002 -0.681 0.001 -0.454 -0.000
0.151 0.000 -0.696 -0.001 -0.138 0.000 -0.138 -0.001 -0.168
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -1.319 -0.015 -0.230 -0.234 -0.236 -0.236 -0.234 -0.229 -0.016
0.000 -0.016 0.229 -0.234 0.236 -0.236 0.234 -0.229 0.016
2 -0.015 -1.593 0.002 -0.280 0.002 -0.271 0.001 -0.174 -0.000
0.016 0.000 -0.242 -0.001 -0.052 0.000 -0.052 -0.001 -0.038
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.455 0.005 -0.085 -0.077 -0.078 -0.078 -0.077 -0.084 0.005
0.000 0.005 0.085 -0.077 0.078 -0.078 0.077 -0.085 -0.005
2 0.005 -0.563 0.001 -0.093 0.001 -0.089 0.000 -0.056 -0.000
-0.005 0.000 -0.074 -0.000 -0.015 0.000 -0.015 -0.000 -0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 65.79 [%]
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 6.
mkfilename : getqps/=0, take file _QPS from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 24x 24x 24
total number of points = 13824
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS5_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.30611794162088E+00
QP Hartree energy [Ha] = 9.92089484522803E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.6219 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2427 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 531
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 531
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 4
number of symmetry operations 48
number of k-points in BZ 27
number of q-points in BZ 27
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 531
number of bands 16
number of q-points in IBZ 4
number of frequencies 10
number of real frequencies 6
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 7, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 7.054
QP_gap : 7.040
Delta_QP_KS: -0.014
data: !SigmaeeData |
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 -8.658 -14.843 -7.565 6.183 -24.750 10.478 1.000 0.000 -14.272 -0.523 -8.089 -8.089
2 12.801 -17.009 13.730 29.806 -19.307 3.185 1.000 0.000 -16.122 -0.047 13.684 13.684
3 12.801 -17.009 13.746 29.806 -19.306 3.200 1.000 0.000 -16.107 -0.047 13.699 13.699
4 12.801 -17.009 13.758 29.806 -19.300 3.207 1.000 0.000 -16.093 -0.045 13.713 13.713
5 18.423 -15.630 20.812 34.051 -8.971 -4.327 1.000 0.000 -13.297 -0.059 20.753 20.753
6 18.423 -15.630 20.819 34.051 -8.972 -4.319 1.000 0.000 -13.292 -0.060 20.759 20.759
7 18.423 -15.630 20.825 34.051 -8.970 -4.314 1.000 0.000 -13.285 -0.059 20.766 20.766
8 26.351 -16.367 27.822 42.714 -7.875 -6.894 1.000 0.000 -14.769 0.124 27.945 27.945
...
--- !SelfEnergy_ee
iteration_state: {dtset: 7, }
kpoint : [ 0.333, 0.000, 0.000, ]
spin : 1
KS_gap : 12.115
QP_gap : 12.139
Delta_QP_KS: 0.024
data: !SigmaeeData |
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 -5.629 -15.109 -4.909 9.479 -24.028 9.256 1.000 0.000 -14.771 -0.383 -5.292 -5.293
2 3.455 -15.500 3.813 18.926 -20.683 5.553 1.000 0.000 -15.130 -0.017 3.796 3.796
3 10.467 -16.640 11.236 27.105 -19.549 3.644 1.000 0.000 -15.905 -0.036 11.200 11.200
4 10.467 -16.640 11.258 27.103 -19.544 3.661 1.000 0.000 -15.883 -0.037 11.221 11.221
5 21.143 -15.557 23.373 37.242 -8.794 -5.088 1.000 0.000 -13.882 -0.013 23.360 23.360
6 21.143 -15.557 23.649 36.695 -8.286 -4.850 1.000 0.000 -13.136 -0.090 23.559 23.559
7 21.529 -15.699 23.674 36.697 -8.288 -4.828 1.000 0.000 -13.115 -0.092 23.582 23.582
8 28.203 -14.941 30.325 43.149 -6.130 -6.733 1.000 0.000 -12.863 -0.038 30.287 30.287
...
--- !SelfEnergy_ee
iteration_state: {dtset: 7, }
kpoint : [ 0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 10.629
QP_gap : 10.650
Delta_QP_KS: 0.021
data: !SigmaeeData |
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 -4.622 -15.175 -3.996 10.554 -23.739 8.911 1.000 0.000 -14.827 -0.277 -4.273 -4.274
2 5.663 -16.356 5.993 22.031 -21.230 5.179 1.000 0.000 -16.051 -0.014 5.980 5.980
3 7.473 -16.043 8.035 23.507 -19.819 4.324 1.000 0.000 -15.495 -0.023 8.012 8.012
4 7.473 -16.043 8.037 23.506 -19.816 4.324 1.000 0.000 -15.492 -0.023 8.014 8.014
5 17.044 -14.247 18.666 31.287 -8.380 -4.243 1.000 0.000 -12.623 -0.002 18.664 18.664
6 20.660 -13.143 22.077 33.788 -6.731 -4.958 1.000 0.000 -11.689 0.022 22.099 22.099
7 27.007 -16.708 29.906 43.717 -7.636 -6.349 1.000 0.000 -13.985 -0.173 29.732 29.732
8 27.007 -16.708 29.940 43.718 -7.636 -6.323 1.000 0.000 -13.959 -0.181 29.759 29.759
...
--- !SelfEnergy_ee
iteration_state: {dtset: 7, }
kpoint : [ -0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 12.211
QP_gap : 12.232
Delta_QP_KS: 0.022
data: !SigmaeeData |
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 -1.207 -15.779 -0.844 14.581 -23.307 7.715 1.000 0.000 -15.592 -0.167 -1.011 -1.011
2 1.903 -15.803 2.200 17.702 -21.974 6.432 1.000 0.000 -15.542 -0.041 2.160 2.160
3 3.426 -14.889 3.827 18.288 -19.651 5.210 1.000 0.000 -14.441 0.019 3.847 3.847
4 8.097 -16.201 8.694 24.295 -19.829 4.206 1.000 0.000 -15.623 -0.022 8.672 8.672
5 19.251 -13.882 20.905 33.115 -7.593 -4.619 1.000 0.000 -12.211 -0.001 20.904 20.904
6 25.849 -16.354 28.687 42.199 -7.494 -6.174 1.000 0.000 -13.669 -0.157 28.530 28.530
7 26.486 -15.854 28.935 42.351 -7.196 -6.350 1.000 0.000 -13.546 -0.130 28.805 28.805
8 27.981 -16.319 30.379 44.316 -7.107 -6.905 1.000 0.000 -14.012 -0.075 30.304 30.304
...
New Fermi energy : 5.949129E-01 Ha , 1.618840E+01 eV
New Exchange energy : -3.100352E+00 Ha , -8.436487E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.0405 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.9514 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
writing QP data on file : t36o_DS7_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.523 -0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -0.383 -0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.277 0.000) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -0.167 -0.000) for band index: 1
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- 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
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS7_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.176911E+01 0.000000E+00
3 4.353821E+01 0.000000E+00
4 6.530732E+01 0.000000E+00
5 8.707643E+01 0.000000E+00
6 1.088455E+02 0.000000E+00
7 0.000000E+00 7.702537E+00
8 0.000000E+00 2.111343E+01
9 0.000000E+00 4.446316E+01
10 0.000000E+00 8.511739E+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 -6.923 -0.000 -1.551 0.000 -1.531 -0.000 -1.540 -0.000
-0.000 0.000 -2.865 -0.000 -1.124 0.000 -1.128 0.000 -1.126
chi0(G,G') at the 2 th omega 21.7691 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 -1.317 28.712 8.101 18.891 8.114 18.906 8.220 18.865
0.000 -33.232 2.938 -19.954 8.901 -19.966 8.893 -19.908 8.992
chi0(G,G') at the 3 th omega 43.5382 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 0.003 -0.659 0.677 0.183 0.831 0.187 0.757 0.186
0.000 -2.136 -1.431 0.272 0.252 0.279 0.214 0.274 0.240
chi0(G,G') at the 4 th omega 65.3073 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 2.998 -0.000 0.252 0.002 0.203 -0.006 0.226 -0.007
0.000 -0.031 0.212 -0.009 -0.093 0.002 -0.052 0.001 -0.073
chi0(G,G') at the 5 th omega 87.0764 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 1.089 0.001 0.114 -0.001 0.103 0.001 0.108 0.001
0.000 -0.005 0.140 0.001 0.025 -0.001 0.028 -0.001 0.026
chi0(G,G') at the 6 th omega 108.8455 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 0.623 0.000 0.070 -0.000 0.064 0.000 0.067 0.000
0.000 -0.002 0.088 0.000 0.020 -0.000 0.022 -0.001 0.021
chi0(G,G') at the 7 th omega 0.0000 7.7025 [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 -6.107 -0.000 -1.270 0.000 -1.250 -0.000 -1.259 -0.000
-0.000 0.000 -2.319 -0.000 -0.869 0.000 -0.873 0.000 -0.870
chi0(G,G') at the 8 th omega 0.0000 21.1134 [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 -3.964 -0.000 -0.695 0.000 -0.679 -0.000 -0.686 -0.000
-0.000 0.000 -1.179 -0.000 -0.409 0.000 -0.412 0.000 -0.410
chi0(G,G') at the 9 th omega 0.0000 44.4632 [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 -1.901 -0.000 -0.281 0.000 -0.270 -0.000 -0.275 -0.000
-0.000 0.000 -0.422 -0.000 -0.139 0.000 -0.141 0.000 -0.139
chi0(G,G') at the 10 th omega 0.0000 85.1174 [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 -0.724 -0.000 -0.095 0.000 -0.090 -0.000 -0.093 -0.000
-0.000 0.000 -0.131 -0.000 -0.040 0.000 -0.041 0.000 -0.041
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 9.0470
dielectric constant without local fields = 9.2802
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 37.60 [%]
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
0.111 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.111 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.448 0.025 0.030 -0.076 -0.089 0.076 0.089 -0.026 -0.030
-0.443 -0.030 0.025 0.089 -0.076 -0.089 0.076 0.030 -0.026
1 2 3 4 5 6 7 8 9
-0.448 -0.030 -0.026 0.089 0.076 -0.090 -0.076 0.030 0.026
-0.443 -0.026 0.030 0.076 -0.089 -0.076 0.090 0.026 -0.030
Upper and lower wings at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.248 -0.005 0.008 0.004 -0.013 -0.004 0.012 0.006 -0.008
-0.333 -0.008 -0.005 0.013 0.004 -0.012 -0.004 0.008 0.006
1 2 3 4 5 6 7 8 9
2.248 -0.006 0.006 0.012 -0.005 -0.012 0.004 0.007 -0.007
-0.333 0.006 0.006 -0.005 -0.012 0.004 0.012 -0.007 -0.007
Upper and lower wings at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.473 -0.019 0.016 0.054 -0.052 -0.054 0.053 0.018 -0.017
-0.006 -0.017 -0.019 0.052 0.054 -0.053 -0.054 0.017 0.018
1 2 3 4 5 6 7 8 9
1.473 -0.018 0.017 0.052 -0.054 -0.052 0.055 0.017 -0.018
-0.006 0.017 0.018 -0.054 -0.052 0.055 0.052 -0.018 -0.017
Upper and lower wings at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.193 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.004 0.004
1 2 3 4 5 6 7 8 9
1.193 -0.004 0.005 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 0.005 0.004 -0.014 -0.014 0.014 0.014 -0.004 -0.004
Upper and lower wings at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.112 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
1 2 3 4 5 6 7 8 9
1.112 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
Upper and lower wings at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
0.164 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.164 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
0.369 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.369 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
0.665 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
1 2 3 4 5 6 7 8 9
0.665 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
Upper and lower wings at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
0.869 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
1 2 3 4 5 6 7 8 9
0.869 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.333333, 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 -3.938 -0.751 0.675 -0.724 -0.829 -0.723 -0.833 -0.723 -0.830
0.000 -0.751 -0.675 -0.724 0.828 -0.722 0.832 -0.723 0.831
2 -0.751 -5.534 0.000 -1.298 0.000 -1.282 -0.003 -1.298 -0.001
0.751 0.000 -2.368 -0.001 -0.688 0.000 -0.677 -0.001 -0.682
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.475 -0.657 0.709 4.699 -1.007 4.696 -1.006 4.705 -1.000
-5.547 -1.569 -3.837 0.930 -3.223 0.929 -3.223 0.926 -3.221
2 -1.568 -9.314 4.443 -0.164 0.359 -0.136 0.366 -0.181 0.355
0.658 -2.593 -5.291 -1.271 0.358 -1.285 0.378 -1.262 0.345
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.091 0.439 0.610 0.469 0.084 -0.089 -0.699 0.200 -0.394
-0.819 -1.196 -0.158 0.048 -0.828 0.577 -1.754 0.421 -1.309
2 -1.197 0.697 -0.852 -1.317 1.595 -1.303 -1.260 -1.165 0.002
-0.440 -8.532 -1.892 -1.238 0.279 0.590 0.014 -0.200 0.260
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.482 0.398 -0.147 -0.014 0.119 -0.019 0.112 -0.021 0.110
-0.009 0.302 0.157 -0.015 -0.114 -0.003 -0.119 -0.007 -0.123
2 0.304 6.089 0.050 -0.197 0.004 -0.204 0.010 -0.191 -0.024
-0.397 -0.949 0.313 0.093 -0.187 0.134 -0.181 0.109 -0.189
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.230 0.084 -0.057 0.011 0.053 0.011 0.055 0.011 0.054
-0.001 0.083 0.057 0.011 -0.054 0.010 -0.055 0.010 -0.055
2 0.083 0.951 0.000 0.090 -0.000 0.082 0.002 0.090 0.001
-0.084 -0.004 0.112 0.001 0.020 -0.001 0.017 -0.000 0.017
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.141 0.049 -0.033 0.008 0.032 0.008 0.033 0.008 0.033
-0.001 0.048 0.033 0.008 -0.033 0.008 -0.033 0.008 -0.033
2 0.048 0.532 0.000 0.055 -0.000 0.051 0.001 0.056 0.001
-0.049 -0.002 0.070 0.000 0.016 -0.000 0.014 -0.000 0.014
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -3.241 -0.655 0.532 -0.578 -0.666 -0.577 -0.670 -0.577 -0.667
0.000 -0.655 -0.532 -0.579 0.665 -0.577 0.669 -0.577 0.668
2 -0.655 -4.874 0.000 -1.073 0.000 -1.057 -0.002 -1.072 -0.001
0.655 0.000 -1.973 -0.001 -0.547 0.000 -0.536 -0.001 -0.540
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -1.670 -0.382 0.266 -0.250 -0.351 -0.249 -0.354 -0.250 -0.352
0.000 -0.382 -0.266 -0.251 0.350 -0.249 0.354 -0.249 0.352
2 -0.382 -3.152 0.000 -0.579 0.000 -0.566 -0.002 -0.579 -0.001
0.382 0.000 -1.015 -0.001 -0.278 0.000 -0.269 -0.001 -0.273
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.614 -0.164 0.109 -0.070 -0.134 -0.069 -0.136 -0.069 -0.135
0.000 -0.164 -0.109 -0.070 0.134 -0.069 0.136 -0.069 0.135
2 -0.164 -1.531 0.000 -0.229 0.000 -0.221 -0.001 -0.229 -0.001
0.164 0.000 -0.354 -0.001 -0.101 0.000 -0.095 -0.000 -0.097
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.199 -0.059 0.039 -0.018 -0.045 -0.017 -0.045 -0.018 -0.045
0.000 -0.059 -0.040 -0.018 0.044 -0.017 0.045 -0.018 0.045
2 -0.059 -0.595 0.000 -0.077 0.000 -0.073 -0.001 -0.077 -0.000
0.059 0.000 -0.108 -0.000 -0.030 0.000 -0.028 -0.000 -0.029
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 75.69 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 0.333333, 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 -5.056 -1.052 -0.512 -0.514 -1.051 -0.514 -1.051 -1.052 -0.513
0.000 -1.051 0.514 -0.513 1.052 -0.512 1.052 -1.051 0.514
2 -1.052 -5.883 0.003 -1.358 -0.000 -1.329 0.000 -1.240 0.001
1.051 0.000 -1.782 -0.000 -0.508 0.002 -0.512 0.001 -0.625
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.517 1.839 -2.811 1.460 -3.823 1.454 -3.821 1.832 -2.804
-10.230 -3.804 -1.467 -2.776 -1.834 -2.773 -1.834 -3.798 -1.443
2 -3.813 -1.319 5.782 3.066 3.227 3.099 3.243 2.007 4.646
-1.835 -8.791 6.086 -6.889 3.408 -6.883 3.429 -6.602 2.699
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.222 1.001 0.078 0.193 -0.197 0.192 -0.197 1.003 0.077
-0.998 -0.197 -0.191 0.078 -1.002 0.078 -1.002 -0.195 -0.192
2 -0.205 5.622 -0.519 0.964 3.038 1.147 3.016 3.178 -0.760
-1.010 -17.864 0.258 -2.790 2.417 -2.764 2.438 -7.183 -0.738
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.625 0.223 -0.034 -0.035 0.209 -0.055 0.197 0.218 -0.054
-0.006 0.194 0.047 -0.052 -0.212 -0.037 -0.229 0.212 0.041
2 0.203 4.593 -0.007 0.246 -0.235 0.209 -0.278 0.759 -0.063
-0.211 -0.393 0.184 -0.052 -0.872 0.000 -0.820 -0.230 -0.294
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.306 0.081 -0.009 -0.008 0.080 -0.008 0.080 0.081 -0.008
-0.002 0.080 0.008 -0.008 -0.081 -0.009 -0.081 0.079 0.008
2 0.080 1.010 -0.001 0.106 -0.000 0.091 0.000 0.077 -0.000
-0.081 -0.004 0.104 0.000 0.015 -0.001 0.019 -0.002 0.015
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.187 0.048 -0.003 -0.003 0.047 -0.002 0.047 0.048 -0.003
-0.001 0.047 0.003 -0.003 -0.048 -0.003 -0.048 0.047 0.003
2 0.048 0.567 -0.001 0.065 0.000 0.057 0.000 0.047 -0.000
-0.048 -0.002 0.065 -0.000 0.013 -0.001 0.015 -0.001 0.013
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -4.184 -0.866 -0.421 -0.422 -0.865 -0.422 -0.865 -0.866 -0.421
0.000 -0.865 0.422 -0.421 0.866 -0.421 0.866 -0.865 0.422
2 -0.866 -5.185 0.003 -1.156 -0.000 -1.128 0.000 -0.972 0.001
0.865 0.000 -1.497 -0.000 -0.413 0.001 -0.416 0.001 -0.487
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -2.142 -0.456 -0.178 -0.179 -0.455 -0.179 -0.455 -0.455 -0.178
0.000 -0.455 0.179 -0.178 0.456 -0.178 0.456 -0.455 0.179
2 -0.456 -3.371 0.003 -0.660 -0.000 -0.636 0.000 -0.492 0.001
0.455 0.000 -0.830 -0.000 -0.226 0.001 -0.229 0.001 -0.250
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.795 -0.180 -0.038 -0.038 -0.179 -0.039 -0.180 -0.180 -0.038
0.000 -0.180 0.039 -0.038 0.180 -0.038 0.180 -0.179 0.038
2 -0.180 -1.640 0.002 -0.265 -0.000 -0.249 0.000 -0.192 0.000
0.180 0.000 -0.310 -0.000 -0.083 0.001 -0.086 0.001 -0.092
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.260 -0.062 -0.005 -0.005 -0.062 -0.006 -0.062 -0.062 -0.005
0.000 -0.062 0.006 -0.005 0.062 -0.005 0.062 -0.062 0.006
2 -0.062 -0.636 0.001 -0.089 -0.000 -0.082 0.000 -0.065 0.000
0.062 0.000 -0.098 -0.000 -0.025 0.000 -0.026 0.000 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 72.45 [%]
--------------------------------------------------------------------------------
q-point number 4 q = (-0.333333, 0.333333, 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 -6.581 -0.492 -0.925 -1.319 -1.324 -1.323 -1.318 -0.924 -0.494
0.000 -0.494 0.924 -1.318 1.323 -1.324 1.319 -0.925 0.493
2 -0.492 -7.347 0.003 -1.229 0.003 -1.211 0.001 -0.948 -0.000
0.494 0.000 -1.678 -0.001 -0.280 0.000 -0.280 -0.001 -0.589
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.443 7.189 -2.163 7.475 -2.884 7.621 -3.039 1.328 -1.301
-16.623 -1.323 -1.371 -3.061 -7.635 -2.906 -7.491 -2.099 -7.236
2 -1.339 4.109 10.439 2.850 -2.778 2.395 -2.746 0.216 -2.767
-7.207 -19.877 3.651 -5.874 1.943 -5.898 1.470 -0.126 1.384
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.616 -1.498 -2.379 -0.959 -2.216 -1.000 -2.146 0.765 3.753
-3.986 3.753 -0.764 -2.146 1.002 -2.216 0.961 -2.380 1.499
2 3.764 3.460 -0.431 1.988 -0.141 2.122 -0.159 1.479 0.103
1.511 -10.804 0.071 2.455 -0.857 2.475 -0.836 3.077 0.426
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.238 -0.105 0.302 0.121 0.142 0.126 0.133 0.278 -0.097
-0.010 -0.096 -0.285 0.133 -0.126 0.140 -0.123 0.300 0.095
2 -0.102 1.672 0.010 0.283 -0.011 0.253 -0.002 0.166 0.009
0.098 -0.018 0.200 -0.000 -0.034 -0.005 -0.034 -0.013 0.010
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.571 -0.027 0.121 0.088 0.089 0.090 0.087 0.121 -0.026
-0.003 -0.026 -0.121 0.087 -0.090 0.089 -0.088 0.120 0.026
2 -0.027 0.736 -0.001 0.112 -0.002 0.104 -0.000 0.062 0.000
0.026 -0.003 0.077 -0.000 0.009 -0.001 0.010 0.000 0.002
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.343 -0.013 0.070 0.055 0.055 0.055 0.054 0.070 -0.013
-0.002 -0.013 -0.071 0.054 -0.056 0.055 -0.055 0.070 0.013
2 -0.013 0.438 -0.000 0.068 -0.001 0.063 -0.000 0.039 0.000
0.013 -0.002 0.048 -0.000 0.008 -0.000 0.008 0.000 0.002
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -5.614 -0.398 -0.817 -1.099 -1.104 -1.103 -1.098 -0.815 -0.400
0.000 -0.400 0.816 -1.098 1.103 -1.104 1.099 -0.817 0.399
2 -0.398 -6.327 0.003 -1.130 0.003 -1.112 0.001 -0.816 -0.000
0.400 0.000 -1.379 -0.001 -0.238 0.000 -0.238 -0.001 -0.460
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -3.206 -0.149 -0.507 -0.602 -0.606 -0.605 -0.601 -0.506 -0.150
0.000 -0.150 0.506 -0.601 0.605 -0.605 0.602 -0.507 0.150
2 -0.149 -3.727 0.002 -0.695 0.002 -0.680 0.001 -0.453 -0.000
0.150 0.000 -0.697 -0.001 -0.138 0.000 -0.139 -0.001 -0.168
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -1.318 -0.015 -0.230 -0.234 -0.236 -0.236 -0.234 -0.229 -0.016
0.000 -0.016 0.229 -0.234 0.236 -0.236 0.234 -0.230 0.015
2 -0.015 -1.592 0.002 -0.280 0.002 -0.270 0.001 -0.174 -0.000
0.016 0.000 -0.242 -0.001 -0.052 0.000 -0.052 -0.001 -0.038
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.454 0.005 -0.085 -0.077 -0.078 -0.078 -0.077 -0.084 0.005
0.000 0.005 0.085 -0.077 0.078 -0.078 0.077 -0.085 -0.005
2 0.005 -0.563 0.001 -0.093 0.001 -0.089 0.000 -0.056 -0.000
-0.005 0.000 -0.074 -0.000 -0.015 0.000 -0.015 -0.000 -0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 66.26 [%]
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 11.
mkfilename : getqps/=0, take file _QPS from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 24x 24x 24
total number of points = 13824
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS7_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.28160977844555E+00
QP Hartree energy [Ha] = 9.91690646584952E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.6219 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2427 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 531
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 531
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 4
number of symmetry operations 48
number of k-points in BZ 27
number of q-points in BZ 27
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 531
number of bands 16
number of q-points in IBZ 4
number of frequencies 10
number of real frequencies 6
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 12, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 7.040
QP_gap : 7.121
Delta_QP_KS: 0.081
data: !SigmaeeData |
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 -8.658 -14.843 -8.089 6.182 -24.750 9.692 1.000 0.000 -15.058 -0.787 -8.876 -8.876
2 12.801 -17.009 13.684 29.804 -19.312 3.177 1.000 0.000 -16.136 -0.015 13.668 13.668
3 12.801 -17.009 13.699 29.804 -19.312 3.191 1.000 0.000 -16.121 -0.016 13.683 13.683
4 12.801 -17.009 13.713 29.804 -19.305 3.198 1.000 0.000 -16.107 -0.016 13.697 13.697
5 18.423 -15.630 20.753 34.049 -8.970 -4.261 1.000 0.000 -13.231 0.065 20.818 20.818
6 18.423 -15.630 20.759 34.049 -8.972 -4.254 1.000 0.000 -13.226 0.064 20.823 20.823
7 18.423 -15.630 20.766 34.049 -8.969 -4.250 1.000 0.000 -13.219 0.065 20.830 20.830
8 26.351 -16.367 27.945 42.713 -7.876 -6.645 1.000 0.000 -14.521 0.246 28.192 28.192
...
--- !SelfEnergy_ee
iteration_state: {dtset: 12, }
kpoint : [ 0.333, 0.000, 0.000, ]
spin : 1
KS_gap : 12.139
QP_gap : 12.249
Delta_QP_KS: 0.111
data: !SigmaeeData |
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 -5.629 -15.109 -5.293 9.492 -24.049 8.836 1.000 0.000 -15.213 -0.429 -5.721 -5.722
2 3.455 -15.500 3.796 18.919 -20.677 5.402 1.000 0.000 -15.276 -0.153 3.643 3.644
3 10.467 -16.640 11.200 27.103 -19.553 3.625 1.000 0.000 -15.928 -0.025 11.175 11.175
4 10.467 -16.640 11.221 27.102 -19.548 3.641 1.000 0.000 -15.907 -0.026 11.195 11.195
5 21.143 -15.557 23.360 37.229 -8.789 -4.996 1.000 0.000 -13.784 0.085 23.444 23.444
6 21.143 -15.557 23.559 36.694 -8.286 -4.762 1.000 0.000 -13.047 0.088 23.647 23.647
7 21.529 -15.699 23.582 36.696 -8.287 -4.740 1.000 0.000 -13.027 0.087 23.669 23.669
8 28.203 -14.941 30.287 43.153 -6.124 -6.537 1.000 0.000 -12.661 0.204 30.492 30.492
...
--- !SelfEnergy_ee
iteration_state: {dtset: 12, }
kpoint : [ 0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 10.650
QP_gap : 10.749
Delta_QP_KS: 0.099
data: !SigmaeeData |
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 -4.622 -15.175 -4.274 10.565 -23.758 8.572 1.000 0.000 -15.186 -0.347 -4.621 -4.621
2 5.663 -16.356 5.980 22.030 -21.237 5.083 1.000 0.000 -16.153 -0.103 5.877 5.877
3 7.473 -16.043 8.012 23.506 -19.822 4.272 1.000 0.000 -15.551 -0.057 7.955 7.955
4 7.473 -16.043 8.014 23.505 -19.819 4.271 1.000 0.000 -15.548 -0.057 7.957 7.957
5 17.044 -14.247 18.664 31.274 -8.362 -4.207 1.000 0.000 -12.568 0.042 18.706 18.706
6 20.660 -13.143 22.099 33.788 -6.726 -4.878 1.000 0.000 -11.604 0.085 22.184 22.184
7 27.007 -16.708 29.732 43.715 -7.636 -6.157 1.000 0.000 -13.793 0.190 29.922 29.922
8 27.007 -16.708 29.759 43.716 -7.636 -6.127 1.000 0.000 -13.764 0.193 29.952 29.952
...
--- !SelfEnergy_ee
iteration_state: {dtset: 12, }
kpoint : [ -0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 12.232
QP_gap : 12.342
Delta_QP_KS: 0.110
data: !SigmaeeData |
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 -1.207 -15.779 -1.011 14.585 -23.322 7.496 1.000 0.000 -15.826 -0.230 -1.241 -1.241
2 1.903 -15.803 2.160 17.703 -21.982 6.281 1.000 0.000 -15.702 -0.158 2.001 2.001
3 3.426 -14.889 3.847 18.281 -19.639 5.074 1.000 0.000 -14.565 -0.131 3.716 3.716
4 8.097 -16.201 8.672 24.293 -19.832 4.160 1.000 0.000 -15.671 -0.049 8.622 8.622
5 19.251 -13.882 20.904 33.109 -7.584 -4.561 1.000 0.000 -12.145 0.060 20.965 20.965
6 25.849 -16.354 28.530 42.197 -7.495 -5.996 1.000 0.000 -13.491 0.176 28.706 28.706
7 26.486 -15.854 28.805 42.350 -7.196 -6.154 1.000 0.000 -13.350 0.195 29.000 29.000
8 27.981 -16.319 30.304 44.317 -7.110 -6.697 1.000 0.000 -13.807 0.206 30.510 30.510
...
New Fermi energy : 5.953962E-01 Ha , 1.620156E+01 eV
New Exchange energy : -3.101113E+00 Ha , -8.438556E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.1210 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.0093 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
writing QP data on file : t36o_DS12_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.787 0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -0.429 -0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.347 0.000) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -0.230 -0.000) for band index: 1
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- 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
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS7_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 2.176911E+01 0.000000E+00
3 4.353821E+01 0.000000E+00
4 6.530732E+01 0.000000E+00
5 8.707643E+01 0.000000E+00
6 1.088455E+02 0.000000E+00
7 0.000000E+00 7.702537E+00
8 0.000000E+00 2.111343E+01
9 0.000000E+00 4.446316E+01
10 0.000000E+00 8.511739E+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 -6.923 -0.000 -1.551 0.000 -1.531 -0.000 -1.540 -0.000
-0.000 0.000 -2.865 -0.000 -1.124 0.000 -1.128 0.000 -1.126
chi0(G,G') at the 2 th omega 21.7691 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 -1.317 28.712 8.101 18.891 8.114 18.906 8.220 18.865
0.000 -33.232 2.938 -19.954 8.901 -19.966 8.893 -19.908 8.992
chi0(G,G') at the 3 th omega 43.5382 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 0.003 -0.659 0.677 0.183 0.831 0.187 0.757 0.186
0.000 -2.136 -1.431 0.272 0.252 0.279 0.214 0.274 0.240
chi0(G,G') at the 4 th omega 65.3073 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 2.998 -0.000 0.252 0.002 0.203 -0.006 0.226 -0.007
0.000 -0.031 0.212 -0.009 -0.093 0.002 -0.052 0.001 -0.073
chi0(G,G') at the 5 th omega 87.0764 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 1.089 0.001 0.114 -0.001 0.103 0.001 0.108 0.001
0.000 -0.005 0.140 0.001 0.025 -0.001 0.028 -0.001 0.026
chi0(G,G') at the 6 th omega 108.8455 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 0.623 0.000 0.070 -0.000 0.064 0.000 0.067 0.000
0.000 -0.002 0.088 0.000 0.020 -0.000 0.022 -0.001 0.021
chi0(G,G') at the 7 th omega 0.0000 7.7025 [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 -6.107 -0.000 -1.270 0.000 -1.250 -0.000 -1.259 -0.000
-0.000 0.000 -2.319 -0.000 -0.869 0.000 -0.873 0.000 -0.870
chi0(G,G') at the 8 th omega 0.0000 21.1134 [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 -3.964 -0.000 -0.695 0.000 -0.679 -0.000 -0.686 -0.000
-0.000 0.000 -1.179 -0.000 -0.409 0.000 -0.412 0.000 -0.410
chi0(G,G') at the 9 th omega 0.0000 44.4632 [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 -1.901 -0.000 -0.281 0.000 -0.270 -0.000 -0.275 -0.000
-0.000 0.000 -0.422 -0.000 -0.139 0.000 -0.141 0.000 -0.139
chi0(G,G') at the 10 th omega 0.0000 85.1174 [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 -0.724 -0.000 -0.095 0.000 -0.090 -0.000 -0.093 -0.000
-0.000 0.000 -0.131 -0.000 -0.040 0.000 -0.041 0.000 -0.041
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 10.1765
dielectric constant without local fields = 10.4384
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 37.95 [%]
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
0.098 -0.003 -0.012 -0.021 0.006 0.006 -0.021 -0.012 -0.003
-0.000 -0.003 0.012 -0.021 -0.006 0.006 0.021 -0.012 0.003
1 2 3 4 5 6 7 8 9
0.098 -0.003 -0.012 -0.021 0.006 0.006 -0.021 -0.012 -0.003
-0.000 0.003 -0.012 0.021 0.006 -0.006 -0.021 0.012 -0.003
Upper and lower wings at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.426 0.042 0.003 -0.141 -0.160 0.134 0.085 -0.050 -0.078
-0.503 -0.078 0.049 0.085 -0.134 -0.160 0.141 0.004 -0.043
1 2 3 4 5 6 7 8 9
-0.426 -0.041 -0.046 0.122 0.138 -0.123 -0.138 0.041 0.046
-0.503 -0.046 0.041 0.138 -0.122 -0.138 0.123 0.046 -0.041
Upper and lower wings at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.225 0.011 0.012 0.017 -0.005 0.014 0.014 0.021 -0.003
-0.319 -0.003 -0.020 0.015 -0.013 -0.004 -0.017 0.012 -0.009
1 2 3 4 5 6 7 8 9
2.225 -0.006 0.006 0.009 -0.003 -0.009 0.002 0.007 -0.007
-0.319 0.006 0.006 -0.003 -0.009 0.002 0.009 -0.007 -0.007
Upper and lower wings at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.464 -0.004 0.028 0.063 -0.035 -0.037 0.061 0.029 -0.003
-0.006 -0.003 -0.030 0.060 0.037 -0.036 -0.062 0.028 0.004
1 2 3 4 5 6 7 8 9
1.464 -0.016 0.016 0.048 -0.049 -0.048 0.050 0.016 -0.016
-0.006 0.016 0.016 -0.049 -0.048 0.050 0.048 -0.016 -0.016
Upper and lower wings at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.193 -0.001 0.008 0.018 -0.010 -0.010 0.017 0.008 -0.000
-0.002 -0.001 -0.008 0.017 0.010 -0.010 -0.018 0.008 0.001
1 2 3 4 5 6 7 8 9
1.193 -0.004 0.004 0.014 -0.014 -0.014 0.014 0.004 -0.004
-0.002 0.004 0.004 -0.014 -0.014 0.014 0.014 -0.004 -0.004
Upper and lower wings at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.112 -0.000 0.004 0.009 -0.005 -0.005 0.009 0.004 -0.000
-0.001 -0.000 -0.004 0.009 0.005 -0.005 -0.009 0.004 0.000
1 2 3 4 5 6 7 8 9
1.112 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.001 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
Upper and lower wings at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
0.153 -0.002 -0.012 -0.022 0.008 0.008 -0.022 -0.012 -0.002
-0.000 -0.002 0.012 -0.022 -0.008 0.008 0.022 -0.012 0.002
1 2 3 4 5 6 7 8 9
0.153 -0.002 -0.012 -0.022 0.008 0.008 -0.022 -0.012 -0.002
-0.000 0.002 -0.012 0.022 0.008 -0.008 -0.022 0.012 -0.002
Upper and lower wings at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
0.364 0.001 -0.011 -0.023 0.012 0.013 -0.023 -0.011 0.001
0.000 0.001 0.011 -0.023 -0.013 0.012 0.023 -0.011 -0.001
1 2 3 4 5 6 7 8 9
0.364 0.001 -0.011 -0.023 0.012 0.013 -0.023 -0.011 0.001
0.000 -0.001 -0.011 0.023 0.013 -0.012 -0.023 0.011 0.001
Upper and lower wings at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
0.663 0.002 -0.007 -0.017 0.011 0.011 -0.017 -0.007 0.002
0.000 0.002 0.007 -0.017 -0.011 0.011 0.017 -0.007 -0.002
1 2 3 4 5 6 7 8 9
0.663 0.002 -0.007 -0.017 0.011 0.011 -0.017 -0.007 0.002
0.000 -0.002 -0.007 0.017 0.011 -0.011 -0.017 0.007 0.002
Upper and lower wings at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
0.868 0.001 -0.003 -0.008 0.005 0.005 -0.008 -0.003 0.001
0.000 0.001 0.003 -0.008 -0.005 0.005 0.008 -0.003 -0.001
1 2 3 4 5 6 7 8 9
0.868 0.001 -0.003 -0.008 0.005 0.005 -0.008 -0.003 0.001
0.000 -0.001 -0.003 0.008 0.005 -0.005 -0.008 0.003 0.001
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.333333, 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 -3.938 -0.751 0.675 -0.724 -0.829 -0.723 -0.833 -0.723 -0.830
0.000 -0.751 -0.675 -0.724 0.828 -0.722 0.832 -0.723 0.831
2 -0.751 -5.534 0.000 -1.298 0.000 -1.282 -0.003 -1.298 -0.001
0.751 0.000 -2.368 -0.001 -0.688 0.000 -0.677 -0.001 -0.682
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 9.475 -0.657 0.709 4.699 -1.007 4.696 -1.006 4.705 -1.000
-5.547 -1.569 -3.837 0.930 -3.223 0.929 -3.223 0.926 -3.221
2 -1.568 -9.314 4.443 -0.164 0.359 -0.136 0.366 -0.181 0.355
0.658 -2.593 -5.291 -1.271 0.358 -1.285 0.378 -1.262 0.345
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.091 0.439 0.610 0.469 0.084 -0.089 -0.699 0.200 -0.394
-0.819 -1.196 -0.158 0.048 -0.828 0.577 -1.754 0.421 -1.309
2 -1.197 0.697 -0.852 -1.317 1.595 -1.303 -1.260 -1.165 0.002
-0.440 -8.532 -1.892 -1.238 0.279 0.590 0.014 -0.200 0.260
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.482 0.398 -0.147 -0.014 0.119 -0.019 0.112 -0.021 0.110
-0.009 0.302 0.157 -0.015 -0.114 -0.003 -0.119 -0.007 -0.123
2 0.304 6.089 0.050 -0.197 0.004 -0.204 0.010 -0.191 -0.024
-0.397 -0.949 0.313 0.093 -0.187 0.134 -0.181 0.109 -0.189
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.230 0.084 -0.057 0.011 0.053 0.011 0.055 0.011 0.054
-0.001 0.083 0.057 0.011 -0.054 0.010 -0.055 0.010 -0.055
2 0.083 0.951 0.000 0.090 -0.000 0.082 0.002 0.090 0.001
-0.084 -0.004 0.112 0.001 0.020 -0.001 0.017 -0.000 0.017
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.141 0.049 -0.033 0.008 0.032 0.008 0.033 0.008 0.033
-0.001 0.048 0.033 0.008 -0.033 0.008 -0.033 0.008 -0.033
2 0.048 0.532 0.000 0.055 -0.000 0.051 0.001 0.056 0.001
-0.049 -0.002 0.070 0.000 0.016 -0.000 0.014 -0.000 0.014
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -3.241 -0.655 0.532 -0.578 -0.666 -0.577 -0.670 -0.577 -0.667
0.000 -0.655 -0.532 -0.579 0.665 -0.577 0.669 -0.577 0.668
2 -0.655 -4.874 0.000 -1.073 0.000 -1.057 -0.002 -1.072 -0.001
0.655 0.000 -1.973 -0.001 -0.547 0.000 -0.536 -0.001 -0.540
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -1.670 -0.382 0.266 -0.250 -0.351 -0.249 -0.354 -0.250 -0.352
0.000 -0.382 -0.266 -0.251 0.350 -0.249 0.354 -0.249 0.352
2 -0.382 -3.152 0.000 -0.579 0.000 -0.566 -0.002 -0.579 -0.001
0.382 0.000 -1.015 -0.001 -0.278 0.000 -0.269 -0.001 -0.273
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.614 -0.164 0.109 -0.070 -0.134 -0.069 -0.136 -0.069 -0.135
0.000 -0.164 -0.109 -0.070 0.134 -0.069 0.136 -0.069 0.135
2 -0.164 -1.531 0.000 -0.229 0.000 -0.221 -0.001 -0.229 -0.001
0.164 0.000 -0.354 -0.001 -0.101 0.000 -0.095 -0.000 -0.097
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.199 -0.059 0.039 -0.018 -0.045 -0.017 -0.045 -0.018 -0.045
0.000 -0.059 -0.040 -0.018 0.044 -0.017 0.045 -0.018 0.045
2 -0.059 -0.595 0.000 -0.077 0.000 -0.073 -0.001 -0.077 -0.000
0.059 0.000 -0.108 -0.000 -0.030 0.000 -0.028 -0.000 -0.029
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 78.22 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.333333, 0.333333, 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 -5.056 -1.052 -0.512 -0.514 -1.051 -0.514 -1.051 -1.052 -0.513
0.000 -1.051 0.514 -0.513 1.052 -0.512 1.052 -1.051 0.514
2 -1.052 -5.883 0.003 -1.358 -0.000 -1.329 0.000 -1.240 0.001
1.051 0.000 -1.782 -0.000 -0.508 0.002 -0.512 0.001 -0.625
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.517 1.839 -2.811 1.460 -3.823 1.454 -3.821 1.832 -2.804
-10.230 -3.804 -1.467 -2.776 -1.834 -2.773 -1.834 -3.798 -1.443
2 -3.813 -1.319 5.782 3.066 3.227 3.099 3.243 2.007 4.646
-1.835 -8.791 6.086 -6.889 3.408 -6.883 3.429 -6.602 2.699
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.222 1.001 0.078 0.193 -0.197 0.192 -0.197 1.003 0.077
-0.998 -0.197 -0.191 0.078 -1.002 0.078 -1.002 -0.195 -0.192
2 -0.205 5.622 -0.519 0.964 3.038 1.147 3.016 3.178 -0.760
-1.010 -17.864 0.258 -2.790 2.417 -2.764 2.438 -7.183 -0.738
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.625 0.223 -0.034 -0.035 0.209 -0.055 0.197 0.218 -0.054
-0.006 0.194 0.047 -0.052 -0.212 -0.037 -0.229 0.212 0.041
2 0.203 4.593 -0.007 0.246 -0.235 0.209 -0.278 0.759 -0.063
-0.211 -0.393 0.184 -0.052 -0.872 0.000 -0.820 -0.230 -0.294
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.306 0.081 -0.009 -0.008 0.080 -0.008 0.080 0.081 -0.008
-0.002 0.080 0.008 -0.008 -0.081 -0.009 -0.081 0.079 0.008
2 0.080 1.010 -0.001 0.106 -0.000 0.091 0.000 0.077 -0.000
-0.081 -0.004 0.104 0.000 0.015 -0.001 0.019 -0.002 0.015
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.187 0.048 -0.003 -0.003 0.047 -0.002 0.047 0.048 -0.003
-0.001 0.047 0.003 -0.003 -0.048 -0.003 -0.048 0.047 0.003
2 0.048 0.567 -0.001 0.065 0.000 0.057 0.000 0.047 -0.000
-0.048 -0.002 0.065 -0.000 0.013 -0.001 0.015 -0.001 0.013
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -4.184 -0.866 -0.421 -0.422 -0.865 -0.422 -0.865 -0.866 -0.421
0.000 -0.865 0.422 -0.421 0.866 -0.421 0.866 -0.865 0.422
2 -0.866 -5.185 0.003 -1.156 -0.000 -1.128 0.000 -0.972 0.001
0.865 0.000 -1.497 -0.000 -0.413 0.001 -0.416 0.001 -0.487
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -2.142 -0.456 -0.178 -0.179 -0.455 -0.179 -0.455 -0.455 -0.178
0.000 -0.455 0.179 -0.178 0.456 -0.178 0.456 -0.455 0.179
2 -0.456 -3.371 0.003 -0.660 -0.000 -0.636 0.000 -0.492 0.001
0.455 0.000 -0.830 -0.000 -0.226 0.001 -0.229 0.001 -0.250
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -0.795 -0.180 -0.038 -0.038 -0.179 -0.039 -0.180 -0.180 -0.038
0.000 -0.180 0.039 -0.038 0.180 -0.038 0.180 -0.179 0.038
2 -0.180 -1.640 0.002 -0.265 -0.000 -0.249 0.000 -0.192 0.000
0.180 0.000 -0.310 -0.000 -0.083 0.001 -0.086 0.001 -0.092
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.260 -0.062 -0.005 -0.005 -0.062 -0.006 -0.062 -0.062 -0.005
0.000 -0.062 0.006 -0.005 0.062 -0.005 0.062 -0.062 0.006
2 -0.062 -0.636 0.001 -0.089 -0.000 -0.082 0.000 -0.065 0.000
0.062 0.000 -0.098 -0.000 -0.025 0.000 -0.026 0.000 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 74.91 [%]
--------------------------------------------------------------------------------
q-point number 4 q = (-0.333333, 0.333333, 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 -6.581 -0.492 -0.925 -1.319 -1.324 -1.323 -1.318 -0.924 -0.494
0.000 -0.494 0.924 -1.318 1.323 -1.324 1.319 -0.925 0.493
2 -0.492 -7.347 0.003 -1.229 0.003 -1.211 0.001 -0.948 -0.000
0.494 0.000 -1.678 -0.001 -0.280 0.000 -0.280 -0.001 -0.589
chi0(G,G') at the 2 th omega 21.7691 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.443 7.189 -2.163 7.475 -2.884 7.621 -3.039 1.328 -1.301
-16.623 -1.323 -1.371 -3.061 -7.635 -2.906 -7.491 -2.099 -7.236
2 -1.339 4.109 10.439 2.850 -2.778 2.395 -2.746 0.216 -2.767
-7.207 -19.877 3.651 -5.874 1.943 -5.898 1.470 -0.126 1.384
chi0(G,G') at the 3 th omega 43.5382 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.616 -1.498 -2.379 -0.959 -2.216 -1.000 -2.146 0.765 3.753
-3.986 3.753 -0.764 -2.146 1.002 -2.216 0.961 -2.380 1.499
2 3.764 3.460 -0.431 1.988 -0.141 2.122 -0.159 1.479 0.103
1.511 -10.804 0.071 2.455 -0.857 2.475 -0.836 3.077 0.426
chi0(G,G') at the 4 th omega 65.3073 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.238 -0.105 0.302 0.121 0.142 0.126 0.133 0.278 -0.097
-0.010 -0.096 -0.285 0.133 -0.126 0.140 -0.123 0.300 0.095
2 -0.102 1.672 0.010 0.283 -0.011 0.253 -0.002 0.166 0.009
0.098 -0.018 0.200 -0.000 -0.034 -0.005 -0.034 -0.013 0.010
chi0(G,G') at the 5 th omega 87.0764 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.571 -0.027 0.121 0.088 0.089 0.090 0.087 0.121 -0.026
-0.003 -0.026 -0.121 0.087 -0.090 0.089 -0.088 0.120 0.026
2 -0.027 0.736 -0.001 0.112 -0.002 0.104 -0.000 0.062 0.000
0.026 -0.003 0.077 -0.000 0.009 -0.001 0.010 0.000 0.002
chi0(G,G') at the 6 th omega 108.8455 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.343 -0.013 0.070 0.055 0.055 0.055 0.054 0.070 -0.013
-0.002 -0.013 -0.071 0.054 -0.056 0.055 -0.055 0.070 0.013
2 -0.013 0.438 -0.000 0.068 -0.001 0.063 -0.000 0.039 0.000
0.013 -0.002 0.048 -0.000 0.008 -0.000 0.008 0.000 0.002
chi0(G,G') at the 7 th omega 0.0000 7.7025 [eV]
1 2 3 4 5 6 7 8 9
1 -5.614 -0.398 -0.817 -1.099 -1.104 -1.103 -1.098 -0.815 -0.400
0.000 -0.400 0.816 -1.098 1.103 -1.104 1.099 -0.817 0.399
2 -0.398 -6.327 0.003 -1.130 0.003 -1.112 0.001 -0.816 -0.000
0.400 0.000 -1.379 -0.001 -0.238 0.000 -0.238 -0.001 -0.460
chi0(G,G') at the 8 th omega 0.0000 21.1134 [eV]
1 2 3 4 5 6 7 8 9
1 -3.206 -0.149 -0.507 -0.602 -0.606 -0.605 -0.601 -0.506 -0.150
0.000 -0.150 0.506 -0.601 0.605 -0.605 0.602 -0.507 0.150
2 -0.149 -3.727 0.002 -0.695 0.002 -0.680 0.001 -0.453 -0.000
0.150 0.000 -0.697 -0.001 -0.138 0.000 -0.139 -0.001 -0.168
chi0(G,G') at the 9 th omega 0.0000 44.4632 [eV]
1 2 3 4 5 6 7 8 9
1 -1.318 -0.015 -0.230 -0.234 -0.236 -0.236 -0.234 -0.229 -0.016
0.000 -0.016 0.229 -0.234 0.236 -0.236 0.234 -0.230 0.015
2 -0.015 -1.592 0.002 -0.280 0.002 -0.270 0.001 -0.174 -0.000
0.016 0.000 -0.242 -0.001 -0.052 0.000 -0.052 -0.001 -0.038
chi0(G,G') at the 10 th omega 0.0000 85.1174 [eV]
1 2 3 4 5 6 7 8 9
1 -0.454 0.005 -0.085 -0.077 -0.078 -0.078 -0.077 -0.084 0.005
0.000 0.005 0.085 -0.077 0.078 -0.078 0.077 -0.085 -0.005
2 0.005 -0.563 0.001 -0.093 0.001 -0.089 0.000 -0.056 -0.000
-0.005 0.000 -0.074 -0.000 -0.015 0.000 -0.015 -0.000 -0.008
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 68.57 [%]
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 4, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 531, }
cutoff_energies: {ecut: 27.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 29, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 21.
mkfilename : getqps/=0, take file _QPS from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 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 : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
2) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.29630
3) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.22222
4) -3.33333333E-01 3.33333333E-01 0.00000000E+00 0.44444
Together with 48 symmetry operations and time-reversal symmetry
yields 27 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 24x 24x 24
total number of points = 13824
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t36o_DS7_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.28160977844555E+00
QP Hartree energy [Ha] = 9.91690646584952E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.6219 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2427 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
SIGMA fundamental parameters:
MODEL GW without PLASMON POLE MODEL
number of plane-waves for SigmaX 531
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 531
number of bands 16
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 4
number of symmetry operations 48
number of k-points in BZ 27
number of q-points in BZ 27
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 531
number of bands 16
number of q-points in IBZ 4
number of frequencies 10
number of real frequencies 6
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 22, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 7.040
QP_gap : 7.126
Delta_QP_KS: 0.086
data: !SigmaeeData |
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 -8.658 -14.843 -8.089 6.182 -24.750 9.302 1.000 0.000 -15.448 -1.177 -9.266 -9.266
2 12.801 -17.009 13.684 29.804 -19.312 3.242 1.000 0.000 -16.070 0.050 13.734 13.734
3 12.801 -17.009 13.699 29.804 -19.312 3.255 1.000 0.000 -16.057 0.048 13.747 13.747
4 12.801 -17.009 13.713 29.804 -19.305 3.260 1.000 0.000 -16.045 0.046 13.759 13.759
5 18.423 -15.630 20.753 34.049 -8.970 -4.193 1.000 0.000 -13.164 0.132 20.886 20.886
6 18.423 -15.630 20.759 34.049 -8.972 -4.188 1.000 0.000 -13.160 0.131 20.889 20.889
7 18.423 -15.630 20.766 34.049 -8.969 -4.185 1.000 0.000 -13.154 0.129 20.895 20.895
8 26.351 -16.367 27.945 42.713 -7.876 -6.437 1.000 0.000 -14.313 0.454 28.400 28.400
...
--- !SelfEnergy_ee
iteration_state: {dtset: 22, }
kpoint : [ 0.333, 0.000, 0.000, ]
spin : 1
KS_gap : 12.139
QP_gap : 12.330
Delta_QP_KS: 0.192
data: !SigmaeeData |
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 -5.629 -15.109 -5.293 9.492 -24.049 8.497 1.000 0.000 -15.552 -0.768 -6.061 -6.062
2 3.455 -15.500 3.796 18.919 -20.677 5.328 1.000 0.000 -15.350 -0.227 3.569 3.570
3 10.467 -16.640 11.200 27.103 -19.553 3.656 1.000 0.000 -15.897 0.006 11.206 11.206
4 10.467 -16.640 11.221 27.102 -19.548 3.670 1.000 0.000 -15.877 0.003 11.224 11.224
5 21.143 -15.557 23.360 37.229 -8.789 -4.886 1.000 0.000 -13.674 0.195 23.554 23.555
6 21.143 -15.557 23.559 36.694 -8.286 -4.668 1.000 0.000 -12.954 0.181 23.741 23.741
7 21.529 -15.699 23.582 36.696 -8.287 -4.649 1.000 0.000 -12.936 0.179 23.760 23.760
8 28.203 -14.941 30.287 43.153 -6.124 -6.267 1.000 0.000 -12.391 0.474 30.762 30.762
...
--- !SelfEnergy_ee
iteration_state: {dtset: 22, }
kpoint : [ 0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 10.650
QP_gap : 10.841
Delta_QP_KS: 0.191
data: !SigmaeeData |
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 -4.622 -15.175 -4.274 10.565 -23.758 8.278 1.000 0.000 -15.480 -0.641 -4.914 -4.915
2 5.663 -16.356 5.980 22.030 -21.237 5.012 1.000 0.000 -16.225 -0.174 5.806 5.805
3 7.473 -16.043 8.012 23.506 -19.822 4.270 1.000 0.000 -15.552 -0.058 7.954 7.954
4 7.473 -16.043 8.014 23.505 -19.819 4.269 1.000 0.000 -15.549 -0.059 7.955 7.955
5 17.044 -14.247 18.664 31.274 -8.362 -4.117 1.000 0.000 -12.478 0.132 18.796 18.797
6 20.660 -13.143 22.099 33.788 -6.726 -4.709 1.000 0.000 -11.435 0.253 22.352 22.352
7 27.007 -16.708 29.732 43.715 -7.636 -5.985 1.000 0.000 -13.621 0.362 30.094 30.094
8 27.007 -16.708 29.759 43.716 -7.636 -5.958 1.000 0.000 -13.594 0.363 30.122 30.122
...
--- !SelfEnergy_ee
iteration_state: {dtset: 22, }
kpoint : [ -0.333, 0.333, 0.000, ]
spin : 1
KS_gap : 12.232
QP_gap : 12.466
Delta_QP_KS: 0.234
data: !SigmaeeData |
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 -1.207 -15.779 -1.011 14.585 -23.322 7.258 1.000 0.000 -16.064 -0.468 -1.479 -1.479
2 1.903 -15.803 2.160 17.703 -21.982 6.150 1.000 0.000 -15.832 -0.289 1.871 1.870
3 3.426 -14.889 3.847 18.281 -19.639 5.034 1.000 0.000 -14.605 -0.171 3.676 3.676
4 8.097 -16.201 8.672 24.293 -19.832 4.160 1.000 0.000 -15.671 -0.050 8.622 8.622
5 19.251 -13.882 20.904 33.109 -7.584 -4.437 1.000 0.000 -12.021 0.184 21.089 21.089
6 25.849 -16.354 28.530 42.197 -7.495 -5.821 1.000 0.000 -13.316 0.351 28.881 28.881
7 26.486 -15.854 28.805 42.350 -7.196 -5.958 1.000 0.000 -13.155 0.391 29.196 29.196
8 27.981 -16.319 30.304 44.317 -7.110 -6.479 1.000 0.000 -13.589 0.424 30.728 30.729
...
New Fermi energy : 5.982059E-01 Ha , 1.627801E+01 eV
New Exchange energy : -3.101113E+00 Ha , -8.438556E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.1264 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.0377 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.3333 0.3333 0.0000
writing QP data on file : t36o_DS22_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -1.177 -0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -0.768 -0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.641 0.000) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -0.468 -0.000) for band index: 1
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
amu 1.20110000E+01
autoparal 1
bdgw 1 8 1 8 1 8 1 8
chkparal 0
ecut 2.70000000E+01 Hartree
ecuteps 2.00000000E+00 Hartree
ecutsigx 2.70000000E+01 Hartree
ecutwfn 2.70000000E+01 Hartree
etotal1 -1.1342913281E+01
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
etotal7 0.0000000000E+00
etotal11 0.0000000000E+00
etotal12 0.0000000000E+00
etotal21 0.0000000000E+00
etotal22 0.0000000000E+00
fcart1 -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
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
freqremax 4.00000000E+00 Hartree
getden1 0
getden2 -1
getden4 0
getden5 0
getden6 0
getden7 0
getden11 0
getden12 0
getden21 0
getden22 0
getqps1 0
getqps2 0
getqps4 0
getqps5 0
getqps6 -1
getqps7 -2
getqps11 7
getqps12 7
getqps21 7
getqps22 7
getscr1 0
getscr2 0
getscr4 0
getscr5 4
getscr6 0
getscr7 -1
getscr11 0
getscr12 -1
getscr21 0
getscr22 -1
getwfk1 0
getwfk2 0
getwfk4 2
getwfk5 2
getwfk6 2
getwfk7 2
getwfk11 2
getwfk12 2
getwfk21 2
getwfk22 2
gwcalctyp 29
gwgamma1 -4
gwgamma2 -4
gwgamma4 -4
gwgamma5 -4
gwgamma6 -4
gwgamma7 -4
gwgamma11 -6
gwgamma12 -6
gwgamma21 -11
gwgamma22 -11
gw_icutcoul 7
iscf1 7
iscf2 -2
iscf4 7
iscf5 7
iscf6 7
iscf7 7
iscf11 7
iscf12 7
iscf21 7
iscf22 7
istwfk 1 0 0 0
ixc 11
jdtset 1 2 4 5 6 7 11 12 21 22
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990846E+01
P mkmem 4
natom 2
nband1 8
nband2 16
nband4 16
nband5 16
nband6 16
nband7 16
nband11 16
nband12 16
nband21 16
nband22 16
nbdbuf1 0
nbdbuf2 2
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 0
nbdbuf11 0
nbdbuf12 0
nbdbuf21 0
nbdbuf22 0
ndtset 10
nfreqim 4
nfreqre 6
ngfft 24 24 24
nkpt 4
nkptgw 4
npweps1 0
npweps2 0
npweps4 15
npweps5 15
npweps6 15
npweps7 15
npweps11 15
npweps12 15
npweps21 15
npweps22 15
npwsigx1 0
npwsigx2 0
npwsigx4 531
npwsigx5 531
npwsigx6 531
npwsigx7 531
npwsigx11 531
npwsigx12 531
npwsigx21 531
npwsigx22 531
npwwfn1 0
npwwfn2 0
npwwfn4 531
npwwfn5 531
npwwfn6 531
npwwfn7 531
npwwfn11 531
npwwfn12 531
npwwfn21 531
npwwfn22 531
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
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
0.000000 0.000000 0.000000 0.000000
occ11 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
occ12 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
occ21 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
occ22 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
optdriver1 0
optdriver2 0
optdriver4 3
optdriver5 4
optdriver6 3
optdriver7 4
optdriver11 3
optdriver12 4
optdriver21 3
optdriver22 4
ppmodel 0
rhoqpmix 2.00000000E-01
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
strten1 -4.9401966799E-04 -4.9401966799E-04 -4.9401966799E-04
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
strten11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 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
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-10 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
toldfe11 0.00000000E+00 Hartree
toldfe12 0.00000000E+00 Hartree
toldfe21 0.00000000E+00 Hartree
toldfe22 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tolwfr11 0.00000000E+00
tolwfr12 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 0.00000000E+00
typat 1 1
use_oldchi 0
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- 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] Accurate band gaps of extended systems via efficient vertex corrections in GW
- Wei Chen and A. Pasquarello. Phys. Rev. B 92, 041115 (2015)
- Comment: in case the bootstrap kernel (gwgamma -4) is used in GW calculations.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#chen2015
-
- [2] 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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 7.8 wall= 7.9
================================================================================
Calculation completed.
.Delivered 22 WARNINGs and 15 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.8 wall= 7.9
Reference in New Issue View Git Blame Copy Permalink