scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v4/Refs/t85.abo

2082 lines
114 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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t85/t85.abi
- output file -> t85.abo
- root for input files -> t85i
- root for output files -> t85o
DATASET 1 : space group Fm -3 m (#225); 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 = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 35 mffmem = 1 mkmem = 8
mpw = 84 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.255 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.361 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 8
mpw = 84 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.065 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.207 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 8
mpw = 84 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.191 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.310 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); 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 = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 8
mpw = 84 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.191 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.310 Mbytes ; DEN or POT disk file : 0.015 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 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
bdgw3 1 1 1 2
bdgw4 1 2 1 2
ecut 6.00000000E+00 Hartree
ecuteps 2.70000000E+00 Hartree
ecutsigx 3.70827987E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
freqremax1 0.00000000E+00 Hartree
freqremax2 1.00000000E+00 Hartree
freqremax3 0.00000000E+00 Hartree
freqremax4 0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 2
gwcalctyp3 0
gwcalctyp4 2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.16431244E+01
P mkmem 8
natom 1
nband1 35
nband2 20
nband3 30
nband4 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 4
nfreqim3 -1
nfreqim4 -1
nfreqre1 -1
nfreqre2 5
nfreqre3 -1
nfreqre4 -1
ngfft 12 12 12
nkpt 8
nkptgw1 0
nkptgw2 0
nkptgw3 2
nkptgw4 2
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npwsigx1 0
npwsigx2 51
npwsigx3 51
npwsigx4 51
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
nstep 100
nsym 48
ntypat 1
occ1 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
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 225
symchi 0
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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 6.000 => boxcut(ratio)= 2.01132
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
6.64657794E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 78.578 78.511
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.4772736962558 -2.477E+00 7.497E-04 5.102E-01
ETOT 2 -2.4777479147826 -4.742E-04 2.250E-07 2.162E-02
ETOT 3 -2.4777725099716 -2.460E-05 2.683E-05 2.434E-05
ETOT 4 -2.4777725332916 -2.332E-08 2.557E-08 1.560E-07
ETOT 5 -2.4777725334742 -1.826E-10 1.502E-10 9.721E-10
ETOT 6 -2.4777725334755 -1.312E-12 6.929E-11 3.527E-12
At SCF step 6 max residual= 6.93E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.70604141E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.70604141E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70604141E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8260000, 3.8260000, ]
- [ 3.8260000, 0.0000000, 3.8260000, ]
- [ 3.8260000, 3.8260000, 0.0000000, ]
lattice_lengths: [ 5.41078, 5.41078, 5.41078, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1201209E+02
convergence: {deltae: -1.312E-12, res2: 3.527E-12, residm: 6.929E-11, diffor: null, }
etotal : -2.47777253E+00
entropy : 0.00000000E+00
fermie : 2.75190256E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.70604141E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.70604141E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70604141E-04, ]
pressure_GPa: 5.0193E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92932776
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.640E-12; max= 69.290E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.652000000000 7.652000000000 7.652000000000 bohr
= 4.049264000131 4.049264000131 4.049264000131 angstroms
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.27519 Average Vxc (hartree)= -0.37083
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12684 0.75256 0.75256 0.75256 0.78182 0.78182 0.78182 0.89123
1.00185 1.00185 1.07537 1.17926 1.17926 1.17926 1.37557 2.24797
2.24797 2.24797 2.31391 2.35345 2.35345 2.40008 2.40008 2.40008
2.47945 2.47945 2.47945 3.14471 3.14471 3.18297 3.29136 3.29136
3.29137 3.30002 3.30002
occupation numbers for kpt# 1
1.99936 0.00014 0.00014 0.00014 0.00008 0.00008 0.00008 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 7.48831 Average Vxc (eV)= -10.09067
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.45151 20.47824 20.47824 20.47824 21.27433 21.27433 21.27433 24.25149
27.26167 27.26167 29.26237 32.08935 32.08935 32.08935 37.43126 61.17031
61.17031 61.17031 62.96470 64.04075 64.04075 65.30940 65.30940 65.30940
67.46913 67.46913 67.46913 85.57203 85.57203 86.61302 89.56251 89.56251
89.56265 89.79823 89.79823
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 : 8.92187590187971E-01
hartree : 3.39807425196570E-03
xc : -1.20605025377332E+00
Ewald energy : -2.69627278273813E+00
psp_core : 5.93380416496286E-03
local_psp : 1.33781061291866E-01
non_local_psp : 4.84032132167609E-01
internal : -2.38299037444708E+00
'-kT*entropy' : -9.47821590284490E-02
total_energy : -2.47777253347553E+00
total_energy_eV : -6.74236195261673E+01
band_energy : 4.08122356901001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.70604141E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.70604141E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70604141E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.0193E+00 GPa]
- sigma(1 1)= -5.01934628E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.01934628E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.01934628E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 8, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 3.0000; Expected = 3.0000
average of density, n = 0.026783
r_s = 2.0734
omega_plasma = 15.7864 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 6.802846E+00 0.000000E+00
3 1.360569E+01 0.000000E+00
4 2.040854E+01 0.000000E+00
5 2.721138E+01 0.000000E+00
6 0.000000E+00 3.899779E+00
7 0.000000E+00 1.068969E+01
8 0.000000E+00 2.251161E+01
9 0.000000E+00 4.309476E+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 -7.928 0.313 0.794 0.330 0.794 0.330 0.794 0.329
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -9.378 -0.292 1.111 0.676 1.111 0.675 1.110 0.675
-0.000 -1.752 0.571 0.521 -0.150 0.521 -0.150 0.521 -0.150
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -15.695 2.836 -1.302 1.439 -1.302 1.439 -1.303 1.439
-0.000 -10.442 2.012 -0.906 1.238 -0.906 1.238 -0.906 1.238
chi0(G,G') at the 4 th omega 20.4085 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 2.109 1.587 -2.227 -0.215 -2.228 -0.215 -2.228 -0.215
-0.000 -5.000 0.055 1.282 0.020 1.282 0.020 1.282 0.020
chi0(G,G') at the 5 th omega 27.2114 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 -3.219 -2.824 -0.605 -0.827 -0.605 -0.827 -0.606 -0.828
-0.000 -2.316 -0.968 -0.346 -0.072 -0.346 -0.072 -0.346 -0.072
chi0(G,G') at the 6 th omega 0.0000 3.8998 [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 -6.378 0.208 0.473 0.275 0.473 0.275 0.473 0.275
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.000 -4.448 0.155 0.235 0.139 0.235 0.139 0.235 0.139
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [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 -2.605 0.068 0.070 0.055 0.070 0.055 0.070 0.054
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [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 -1.231 0.012 0.004 0.018 0.004 0.018 0.004 0.017
-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 69.5744
dielectric constant without local fields = 71.7884
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 71.53 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.014 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.014 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
Upper and lower wings at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
-0.763 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
-0.139 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
-0.763 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
-0.139 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
Upper and lower wings at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
2.446 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
-0.316 -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
2.446 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
-0.316 -0.005 0.005 0.015 -0.015 -0.015 0.015 0.005 -0.005
Upper and lower wings at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.395 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
-0.049 -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
1.395 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
-0.049 -0.006 0.006 0.018 -0.018 -0.018 0.018 0.006 -0.006
Upper and lower wings at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1.186 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.023 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
1 2 3 4 5 6 7 8 9
1.186 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.023 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
Upper and lower wings at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
0.136 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.136 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
Upper and lower wings at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
0.508 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.508 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
Upper and lower wings at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
0.815 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.815 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
Upper and lower wings at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
0.940 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
1 2 3 4 5 6 7 8 9
0.940 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.200 -0.206 -0.239 -0.214 -0.200 -0.214 -0.200 -0.214 -0.200
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 -0.206 -5.428 0.200 0.569 0.380 0.569 0.379 0.569 0.379
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.938 -1.087 1.498 0.683 0.030 0.683 0.030 0.683 0.030
-4.239 1.213 -1.587 -0.637 0.221 -0.637 0.221 -0.637 0.221
2 -1.087 -4.800 -2.275 0.081 1.088 0.081 1.088 0.081 1.088
1.213 -1.393 1.136 0.558 -0.260 0.558 -0.260 0.558 -0.260
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.022 0.041 0.084 0.051 0.036 0.051 0.036 0.051 0.036
-0.100 -0.001 -0.394 0.007 0.130 0.007 0.130 0.007 0.130
2 0.041 -2.113 1.452 -0.203 -0.662 -0.203 -0.662 -0.204 -0.662
-0.001 -0.421 -0.512 0.229 0.281 0.229 0.281 0.229 0.281
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.703 -0.046 0.434 0.093 0.043 0.093 0.043 0.093 0.043
-0.034 0.036 -0.147 -0.022 0.012 -0.022 0.012 -0.022 0.012
2 -0.046 -4.081 -0.816 -0.790 0.090 -0.790 0.090 -0.790 0.089
0.036 -1.228 2.800 0.200 0.259 0.200 0.259 0.200 0.259
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.372 0.047 0.012 0.055 -0.022 0.055 -0.022 0.055 -0.022
-0.037 0.007 -0.052 0.095 0.007 0.095 0.007 0.095 0.007
2 0.047 -4.845 0.107 0.941 -0.198 0.941 -0.198 0.941 -0.199
0.007 -1.121 0.017 0.296 -0.046 0.296 -0.046 0.296 -0.046
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -5.029 -0.007 -0.206 -0.122 -0.066 -0.122 -0.066 -0.122 -0.066
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 -0.007 -4.493 0.187 0.420 0.215 0.420 0.215 0.419 0.214
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -1.620 0.035 -0.114 -0.046 -0.000 -0.046 -0.000 -0.046 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.035 -3.355 0.139 0.236 0.125 0.235 0.125 0.235 0.124
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -0.465 0.027 -0.043 -0.014 0.010 -0.014 0.010 -0.014 0.010
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.027 -2.148 0.060 0.092 0.052 0.092 0.051 0.092 0.051
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.137 0.014 -0.014 -0.004 0.007 -0.004 0.007 -0.004 0.007
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
2 0.014 -1.108 0.012 0.022 0.015 0.022 0.015 0.022 0.015
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 89.87 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.201 -0.223 -0.219 -0.239 -0.176 -0.239 -0.176 -0.240 -0.176
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 -0.223 -2.418 0.176 0.377 0.142 0.377 0.141 0.377 0.141
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.070 -0.204 1.621 0.382 -0.511 0.382 -0.510 0.382 -0.510
-6.131 -0.294 3.923 1.031 -0.439 1.031 -0.439 1.031 -0.439
2 -0.204 -2.152 0.515 0.517 -0.161 0.517 -0.161 0.517 -0.162
-0.294 -0.120 0.265 0.049 0.029 0.049 0.029 0.049 0.029
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.579 0.176 -0.809 -1.083 -0.062 -1.083 -0.061 -1.083 -0.061
-11.496 -0.271 -0.475 -0.043 0.173 -0.043 0.173 -0.043 0.173
2 0.176 -2.560 0.901 0.039 0.134 0.039 0.133 0.038 0.133
-0.271 -0.237 0.831 0.299 0.126 0.299 0.126 0.299 0.126
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.128 0.584 0.899 0.750 0.568 0.750 0.568 0.750 0.569
-1.853 0.177 0.064 -0.387 0.328 -0.387 0.328 -0.387 0.328
2 0.584 -2.208 -1.127 -0.331 -0.119 -0.331 -0.120 -0.331 -0.120
0.177 -0.468 0.053 0.056 -0.117 0.056 -0.117 0.056 -0.117
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.167 0.158 0.135 0.069 0.182 0.069 0.183 0.069 0.183
-0.201 0.045 -0.014 -0.055 0.063 -0.055 0.063 -0.055 0.063
2 0.158 -2.364 -0.191 -0.059 0.010 -0.060 0.009 -0.060 0.008
0.045 -1.484 -0.146 0.057 -0.263 0.057 -0.263 0.057 -0.263
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.115 -0.118 -0.233 -0.158 -0.112 -0.158 -0.112 -0.158 -0.111
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
2 -0.118 -2.289 0.145 0.307 0.115 0.307 0.115 0.307 0.114
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.658 -0.026 -0.160 -0.079 -0.043 -0.079 -0.043 -0.079 -0.042
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
2 -0.026 -1.916 0.096 0.200 0.071 0.200 0.070 0.200 0.070
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.463 0.010 -0.063 -0.024 -0.001 -0.024 -0.000 -0.024 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
2 0.010 -1.345 0.039 0.097 0.031 0.097 0.031 0.096 0.030
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.500 0.013 -0.019 -0.004 0.009 -0.004 0.009 -0.004 0.009
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
2 0.013 -0.743 0.009 0.035 0.008 0.034 0.008 0.034 0.007
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 86.47 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.250000, 0.250000, 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 -10.021 -0.171 -0.204 -0.204 -0.171 -0.204 -0.171 -0.171 -0.204
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 -0.171 -5.915 0.216 0.604 0.334 0.604 0.333 0.492 0.385
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.642 -0.027 0.352 0.352 -0.027 0.352 -0.027 -0.027 0.352
-5.737 -0.322 1.024 1.024 -0.322 1.024 -0.322 -0.322 1.024
2 -0.027 -6.154 0.601 1.041 0.179 1.040 0.179 0.774 -1.243
-0.322 -0.668 -0.033 0.269 0.166 0.269 0.166 -0.004 -0.108
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.643 0.213 -0.091 -0.091 0.213 -0.091 0.213 0.213 -0.091
-0.580 0.293 -0.276 -0.276 0.293 -0.276 0.293 0.293 -0.276
2 0.213 -10.652 1.668 -0.027 1.458 -0.027 1.457 0.884 1.384
0.293 -5.577 2.662 0.709 -0.145 0.709 -0.145 -0.840 2.087
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.974 0.059 0.087 0.087 0.059 0.087 0.059 0.059 0.087
-0.031 0.041 0.000 0.000 0.041 0.000 0.041 0.041 0.000
2 0.059 -4.080 0.354 -1.212 -0.610 -1.212 -0.610 1.603 -0.125
0.041 -3.189 0.157 0.728 0.324 0.728 0.324 0.199 -0.615
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 0.513 0.037 0.016 0.016 0.037 0.016 0.037 0.037 0.016
-0.016 0.008 -0.011 -0.011 0.008 -0.011 0.008 0.008 -0.011
2 0.037 -2.514 0.052 -1.145 0.200 -1.146 0.199 0.205 -0.350
0.008 -2.098 1.253 -0.390 0.352 -0.390 0.352 0.587 -0.263
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -5.523 -0.054 -0.160 -0.160 -0.054 -0.160 -0.054 -0.054 -0.160
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 -0.054 -4.998 0.194 0.433 0.216 0.432 0.216 0.391 0.318
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -1.982 0.008 -0.075 -0.075 0.008 -0.075 0.008 0.008 -0.075
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.008 -3.686 0.146 0.225 0.127 0.225 0.126 0.242 0.150
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -0.603 0.017 -0.026 -0.026 0.017 -0.026 0.017 0.017 -0.026
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.017 -2.317 0.066 0.073 0.053 0.073 0.053 0.109 0.067
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.180 0.010 -0.008 -0.008 0.010 -0.008 0.010 0.010 -0.008
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 0.010 -1.175 0.013 0.009 0.017 0.009 0.016 0.034 0.026
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 89.08 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000, 0.250000, 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 -10.643 -0.226 -0.230 -0.220 -0.207 -0.220 -0.207 -0.210 -0.215
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.226 -3.101 0.177 0.450 0.163 0.450 0.163 0.360 0.288
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.395 0.138 0.350 -0.112 -0.381 -0.112 -0.381 -0.653 0.409
-2.352 -0.163 -0.488 -0.057 0.312 -0.057 0.312 0.330 -0.601
2 0.138 -3.544 0.744 0.383 0.159 0.382 0.159 0.312 0.409
-0.163 -0.138 -0.076 0.046 0.063 0.046 0.063 0.054 -0.039
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 6.849 0.652 0.092 0.162 0.174 0.162 0.174 0.249 0.418
-13.321 -0.302 -0.531 -0.666 -0.534 -0.666 -0.534 -0.685 -0.163
2 0.652 -3.122 0.628 -0.011 -0.077 -0.011 -0.078 0.269 0.256
-0.302 -0.404 -0.123 0.131 0.005 0.131 0.005 0.065 0.042
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 5.422 0.275 0.206 0.048 0.290 0.048 0.290 0.080 0.127
-1.295 0.276 -0.077 -0.154 -0.127 -0.154 -0.127 0.560 0.642
2 0.275 -2.229 -0.156 0.080 0.260 0.079 0.259 -0.547 -0.174
0.276 -2.525 0.591 0.984 0.063 0.984 0.063 1.163 -1.735
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.796 -0.125 0.093 0.030 0.039 0.030 0.040 0.065 0.244
-0.106 0.149 -0.113 -0.015 0.045 -0.015 0.045 -0.040 -0.055
2 -0.125 0.888 -0.693 -0.870 0.643 -0.870 0.642 -0.093 -0.814
0.149 -2.195 -0.111 -0.050 -0.627 -0.050 -0.627 -0.280 1.114
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -6.946 -0.107 -0.230 -0.162 -0.109 -0.162 -0.108 -0.132 -0.139
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 -0.107 -2.812 0.154 0.341 0.127 0.340 0.127 0.295 0.211
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.510 -0.021 -0.133 -0.092 -0.031 -0.092 -0.031 -0.048 -0.068
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 -0.021 -2.290 0.114 0.202 0.076 0.201 0.075 0.207 0.114
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.375 0.012 -0.053 -0.033 0.005 -0.033 0.005 -0.005 -0.016
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 0.012 -1.571 0.050 0.086 0.032 0.086 0.032 0.106 0.054
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.463 0.013 -0.016 -0.008 0.010 -0.008 0.011 0.005 0.001
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 0.013 -0.855 0.011 0.026 0.008 0.025 0.007 0.040 0.021
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 86.15 [%]
--------------------------------------------------------------------------------
q-point number 6 q = (-0.250000, 0.250000, 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 -9.217 -0.245 -0.159 -0.185 -0.185 -0.185 -0.185 -0.159 -0.245
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
2 -0.245 -9.361 0.162 0.770 0.296 0.770 0.296 0.576 0.229
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.689 -0.808 0.287 -0.297 -0.297 -0.297 -0.297 0.287 -0.808
-1.482 -0.050 -0.048 -0.079 -0.079 -0.079 -0.079 -0.048 -0.050
2 -0.808 -9.175 0.257 0.690 0.631 0.690 0.631 0.522 -0.459
-0.050 -1.265 -0.164 0.196 -0.075 0.196 -0.075 0.330 0.562
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.973 -0.447 -0.079 0.289 0.289 0.289 0.289 -0.079 -0.447
-6.586 -0.432 -0.123 0.044 0.044 0.044 0.044 -0.123 -0.432
2 -0.447 -9.360 0.982 -2.974 -0.062 -2.974 -0.062 0.858 -0.609
-0.432 -8.332 0.381 -1.866 0.533 -1.866 0.533 0.900 0.307
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.552 0.202 0.115 0.142 0.142 0.142 0.142 0.115 0.202
-0.119 -0.040 0.025 0.053 0.053 0.053 0.053 0.025 -0.040
2 0.202 7.087 -1.425 -2.782 -0.513 -2.782 -0.514 -1.391 -1.385
-0.040 -13.050 2.054 2.268 0.042 2.268 0.042 0.858 -0.772
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.140 0.088 0.034 0.069 0.069 0.069 0.069 0.034 0.088
-0.072 -0.068 0.019 -0.006 -0.006 -0.006 -0.006 0.019 -0.068
2 0.088 3.111 -2.183 -0.464 -0.650 -0.465 -0.650 -1.551 -0.113
-0.068 -2.966 -0.089 -0.823 0.106 -0.823 0.106 -0.198 0.595
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -6.525 -0.202 -0.080 -0.125 -0.125 -0.125 -0.125 -0.080 -0.202
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
2 -0.202 -7.368 0.171 0.471 0.243 0.471 0.243 0.378 0.059
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -3.017 -0.119 -0.004 -0.046 -0.046 -0.046 -0.046 -0.004 -0.119
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
2 -0.119 -4.516 0.127 0.192 0.125 0.192 0.125 0.188 -0.052
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.081 -0.047 0.018 -0.006 -0.006 -0.006 -0.006 0.018 -0.047
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
2 -0.047 -2.211 0.056 0.024 0.048 0.024 0.048 0.062 -0.053
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.347 -0.015 0.014 0.003 0.003 0.003 0.003 0.014 -0.015
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
2 -0.015 -0.879 0.012 -0.017 0.017 -0.017 0.017 0.010 -0.026
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 86.74 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.105 -0.191 -0.209 -0.209 -0.191 -0.209 -0.191 -0.191 -0.209
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.191 -3.209 0.162 0.377 0.126 0.377 0.125 0.255 0.253
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.155 -0.033 -0.248 -0.248 -0.033 -0.248 -0.033 -0.033 -0.248
-1.789 -0.076 -0.039 -0.039 -0.076 -0.039 -0.076 -0.076 -0.039
2 -0.033 -4.036 -0.141 0.787 0.322 0.786 0.321 0.325 0.606
-0.076 -0.660 0.135 0.231 0.059 0.231 0.059 0.112 -0.072
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.100 0.072 -0.309 -0.309 0.072 -0.309 0.072 0.072 -0.309
-13.750 -0.065 -0.117 -0.117 -0.065 -0.117 -0.065 -0.065 -0.117
2 0.072 -4.251 0.201 0.642 0.123 0.642 0.122 0.479 -0.001
-0.065 -0.175 0.007 0.042 -0.021 0.042 -0.021 0.012 -0.013
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 7.201 0.152 0.386 0.386 0.152 0.386 0.152 0.152 0.386
-1.129 -0.102 0.033 0.033 -0.102 0.033 -0.102 -0.102 0.033
2 0.152 -2.394 -0.522 0.427 -0.269 0.426 -0.270 0.140 -0.523
-0.102 -0.438 0.059 0.050 -0.029 0.050 -0.029 0.048 0.026
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 1.467 -0.204 0.402 0.402 -0.204 0.402 -0.204 -0.204 0.402
-1.782 -0.184 0.019 0.019 -0.184 0.019 -0.184 -0.184 0.019
2 -0.204 -2.630 -2.281 -0.419 -0.418 -0.420 -0.420 0.856 -1.303
-0.184 -2.677 0.467 -0.419 -0.361 -0.419 -0.361 -0.306 1.564
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.141 -0.131 -0.177 -0.177 -0.131 -0.177 -0.131 -0.131 -0.177
0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.131 -3.001 0.161 0.328 0.107 0.328 0.106 0.233 0.223
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -4.040 -0.052 -0.103 -0.103 -0.052 -0.103 -0.052 -0.052 -0.103
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
2 -0.052 -2.441 0.123 0.194 0.068 0.193 0.067 0.176 0.149
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -1.767 -0.006 -0.038 -0.038 -0.006 -0.038 -0.006 -0.006 -0.038
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 -0.006 -1.665 0.059 0.077 0.030 0.076 0.029 0.098 0.082
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.640 0.007 -0.009 -0.009 0.007 -0.009 0.007 0.007 -0.009
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
2 0.007 -0.902 0.015 0.020 0.008 0.020 0.008 0.040 0.039
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 86.10 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -9.597 -0.225 -0.230 -0.207 -0.207 -0.207 -0.207 -0.230 -0.225
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -0.225 -9.597 0.162 0.531 0.333 0.711 0.356 0.365 0.167
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 6.8028 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.261 0.416 -0.146 -0.306 0.006 0.006 -0.306 -0.146 0.416
-3.651 1.075 -0.142 -0.181 0.436 0.436 -0.181 -0.142 1.075
2 0.416 -11.261 0.463 0.891 -3.040 1.633 -0.020 0.673 -1.347
1.075 -3.651 0.120 0.291 -1.057 0.579 0.310 0.175 -1.189
chi0(G,G') at the 3 th omega 13.6057 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.651 -0.116 -0.563 -0.672 -0.848 -0.848 -0.672 -0.563 -0.116
-12.979 0.247 -0.199 -1.212 -0.443 -0.443 -1.212 -0.199 0.247
2 -0.116 -15.651 -0.114 0.170 1.436 -1.627 1.551 0.509 3.101
0.247 -12.979 -0.486 -0.101 1.207 0.456 1.339 0.498 1.890
chi0(G,G') at the 4 th omega 20.4085 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 2.537 0.903 0.313 0.329 0.278 0.278 0.329 0.313 0.903
-5.168 -0.768 0.011 -0.028 -0.574 -0.574 -0.028 0.011 -0.768
2 0.903 2.536 -0.276 -0.889 -0.078 -1.060 -0.635 -0.614 -0.652
-0.768 -5.168 0.222 0.768 -1.811 -0.237 -0.188 0.295 0.307
chi0(G,G') at the 5 th omega 27.2114 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 4.105 0.124 0.420 0.599 0.458 0.458 0.599 0.420 0.124
-0.903 -0.042 0.025 -0.016 -0.014 -0.014 -0.016 0.025 -0.042
2 0.124 4.105 -0.677 -0.491 0.282 0.039 0.057 -0.278 0.399
-0.042 -0.903 0.023 -0.030 -0.033 -0.183 0.016 -0.155 0.014
chi0(G,G') at the 6 th omega 0.0000 3.8998 [eV]
1 2 3 4 5 6 7 8 9
1 -7.301 -0.182 -0.153 -0.147 -0.173 -0.173 -0.147 -0.153 -0.182
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
2 -0.182 -7.301 0.145 0.372 0.293 0.486 0.269 0.268 -0.131
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 7 th omega 0.0000 10.6897 [eV]
1 2 3 4 5 6 7 8 9
1 -4.326 -0.114 -0.067 -0.077 -0.095 -0.095 -0.077 -0.067 -0.114
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.114 -4.326 0.101 0.173 0.105 0.180 0.160 0.147 -0.156
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 8 th omega 0.0000 22.5116 [eV]
1 2 3 4 5 6 7 8 9
1 -2.013 -0.045 -0.014 -0.022 -0.030 -0.030 -0.022 -0.014 -0.045
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.045 -2.013 0.045 0.046 0.032 0.002 0.080 0.056 -0.096
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 9 th omega 0.0000 43.0948 [eV]
1 2 3 4 5 6 7 8 9
1 -0.766 -0.013 0.004 -0.000 -0.003 -0.003 -0.000 0.004 -0.013
-0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -0.013 -0.766 0.011 0.003 0.009 -0.026 0.036 0.016 -0.040
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 86.01 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 3.0000; Expected = 3.0000
average of density, n = 0.026783
r_s = 2.0734
omega_plasma = 15.7864 [eV]
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 51
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 30
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 48
number of k-points in BZ 64
number of q-points in BZ 64
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 20
number of q-points in IBZ 8
number of frequencies 9
number of real frequencies 5
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 0.000
QP_gap : 0.000
Delta_QP_KS: 0.000
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.452 -9.437 -15.045 6.964 0.497 -1.013 -8.763 0.674 -2.778
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 0.000
QP_gap : 0.000
Delta_QP_KS: 0.000
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 4.740 -9.503 -10.482 1.220 0.697 -0.435 -9.335 0.168 4.908
2 6.052 -9.347 -8.758 -0.285 0.714 -0.400 -9.130 0.217 6.269
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 84, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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 3.8260000 3.8260000 G(1)= -0.1306848 0.1306848 0.1306848
R(2)= 3.8260000 0.0000000 3.8260000 G(2)= 0.1306848 -0.1306848 0.1306848
R(3)= 3.8260000 3.8260000 0.0000000 G(3)= 0.1306848 0.1306848 -0.1306848
Unit cell volume ucvol= 1.1201209E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 3.0000; Expected = 3.0000
average of density, n = 0.026783
r_s = 2.0734
omega_plasma = 15.7864 [eV]
SIGMA fundamental parameters:
CONTOUR DEFORMATION
number of plane-waves for SigmaX 51
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 65
number of bands 30
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 8
number of q-points in IBZ 8
number of symmetry operations 48
number of k-points in BZ 64
number of q-points in BZ 64
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 20
number of q-points in IBZ 8
number of frequencies 9
number of real frequencies 5
number of imag frequencies 4
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 23.930
QP_gap : 24.736
Delta_QP_KS: 0.807
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.452 -9.437 -15.045 4.930 0.864 -0.157 -10.023 -0.586 -4.037
1 0.000 0.000 0.000 0.826 0.000 0.000 0.713 0.713 0.713
2 20.478 -9.572 -2.695 -6.538 0.652 -0.534 -9.351 0.221 20.699
2 0.000 0.000 0.000 -0.761 0.000 0.000 -0.496 -0.496 -0.496
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 0.000
QP_gap : 0.000
Delta_QP_KS: 0.000
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 4.740 -9.503 -10.482 0.952 0.711 -0.406 -9.523 -0.020 4.720
1 0.000 0.000 0.000 0.058 0.000 0.000 0.042 0.042 0.042
2 6.052 -9.347 -8.758 -0.442 0.703 -0.422 -9.244 0.103 6.155
2 0.000 0.000 0.000 0.025 0.000 0.000 0.018 0.018 0.018
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6520000000E+00 7.6520000000E+00 7.6520000000E+00 Bohr
amu 2.69815390E+01
awtr1 1
awtr2 0
awtr3 1
awtr4 1
bdgw3 1 1 1 2
bdgw4 1 2 1 2
ecut 6.00000000E+00 Hartree
ecuteps 2.70000000E+00 Hartree
ecutsigx 3.70827987E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -2.4777725335E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
freqremax1 0.00000000E+00 Hartree
freqremax2 1.00000000E+00 Hartree
freqremax3 0.00000000E+00 Hartree
freqremax4 0.00000000E+00 Hartree
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 2
gwcalctyp3 0
gwcalctyp4 2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.16431244E+01
P mkmem 8
natom 1
nband1 35
nband2 20
nband3 30
nband4 30
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
ndtset 4
nfreqim1 -1
nfreqim2 4
nfreqim3 -1
nfreqim4 -1
nfreqre1 -1
nfreqre2 5
nfreqre3 -1
nfreqre4 -1
ngfft 12 12 12
nkpt 8
nkptgw1 0
nkptgw2 0
nkptgw3 2
nkptgw4 2
npweps1 0
npweps2 27
npweps3 27
npweps4 27
npwsigx1 0
npwsigx2 51
npwsigx3 51
npwsigx4 51
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
nstep 100
nsym 48
ntypat 1
occ1 1.999356 0.000143 0.000143 0.000143 0.000080 0.000080
0.000080 0.000009 0.000001 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.997779 0.133535 0.000635 0.000635 0.000052 0.000037
0.000037 0.000002 0.000002 0.000002 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.923926 1.914033 0.000525 0.000525 0.000347 0.000347
0.000031 0.000025 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.996660 0.007698 0.007698 0.006369 0.004255 0.000683
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.945487 1.213646 0.116751 0.010900 0.002962 0.000015
0.000002 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.983186 0.522129 0.219087 0.001851 0.000417 0.000006
0.000005 0.000002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.765733 1.483827 0.032171 0.031317 0.031317 0.002662
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
1.240710 1.240710 0.858123 0.614318 0.000016 0.000016
0.000014 0.000003 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ3 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
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 225
strten1 -1.7060414115E-04 -1.7060414115E-04 -1.7060414115E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symchi 0
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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 5.00000000E-02 Hartree
typat 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.4
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.4
Reference in New Issue View Git Blame Copy Permalink