scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/wannier90/Refs/t03.abo

2757 lines
143 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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/wannier90_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
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 = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.515 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.124 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.468 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.734 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.039 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.185 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.039 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.185 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.039 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.185 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.039 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.185 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 64
mpw = 200 nfft = 5832 nkpt = 64
================================================================================
P This job should need less than 3.857 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.955 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 1
awtr3 0
awtr4 1
awtr5 0
awtr6 1
awtr7 1
bdgw 1 8 1 8 1 8 1 8
1 8 1 8 1 8 1 8
ecut1 6.00000000E+00 Hartree
ecut2 6.00000000E+00 Hartree
ecut3 5.00000000E+00 Hartree
ecut4 5.00000000E+00 Hartree
ecut5 5.00000000E+00 Hartree
ecut6 5.00000000E+00 Hartree
ecut7 6.00000000E+00 Hartree
ecuteps 1.49923969E+00 Hartree
ecutsigx 5.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.00000000E+00 Hartree
ecutwfn4 5.00000000E+00 Hartree
ecutwfn5 5.00000000E+00 Hartree
ecutwfn6 5.00000000E+00 Hartree
ecutwfn7 0.00000000E+00 Hartree
enunit 2
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 1
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 4
getqps6 4
getqps7 6
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getscr7 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 2
getwfk6 2
getwfk7 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 28
gwcalctyp6 28
gwcalctyp7 0
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 6
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 -2
istwfk1 1 0 1 0 0 0 1 0
istwfk2 1 0 1 0 0 0 1 0
istwfk3 1 0 1 0 0 0 1 0
istwfk4 1 0 1 0 0 0 1 0
istwfk5 1 0 1 0 0 0 1 0
istwfk6 1 0 1 0 0 0 1 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 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
kpt2 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
kpt3 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
kpt4 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
kpt5 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
kpt6 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
kpt7 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 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 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
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptgw 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
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptopt7 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem1 8
P mkmem2 8
P mkmem3 8
P mkmem4 8
P mkmem5 8
P mkmem6 8
P mkmem7 64
natom 2
nband1 5
nband2 30
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 2
ndtset 7
ngfft1 18 18 18
ngfft2 18 18 18
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 18 18 18
nkpt1 8
nkpt2 8
nkpt3 8
nkpt4 8
nkpt5 8
nkpt6 8
nkpt7 64
nkptgw 8
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npweps7 0
npwsigx1 0
npwsigx2 0
npwsigx3 137
npwsigx4 137
npwsigx5 137
npwsigx6 137
npwsigx7 0
npwwfn1 0
npwwfn2 0
npwwfn3 137
npwwfn4 137
npwwfn5 137
npwwfn6 137
npwwfn7 0
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 100
nstep7 0
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 0
prtwant1 0
prtwant2 0
prtwant3 0
prtwant4 0
prtwant5 0
prtwant6 0
prtwant7 3
rhoqpmix 5.00000000E-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
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 1.00000000E-10
typat 1 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk5 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk6 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
w90iniprj1 1
w90iniprj2 1
w90iniprj3 1
w90iniprj4 1
w90iniprj5 1
w90iniprj6 1
w90iniprj7 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25636
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.636752 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 188.297 188.215
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8528671289578 -8.853E+00 1.510E-02 4.283E+00
ETOT 2 -8.8580198331932 -5.153E-03 8.257E-06 2.019E-01
ETOT 3 -8.8581652583818 -1.454E-04 7.317E-06 5.928E-03
ETOT 4 -8.8581697169143 -4.459E-06 2.754E-07 3.827E-04
ETOT 5 -8.8581701412699 -4.244E-07 4.308E-08 9.610E-07
ETOT 6 -8.8581701420486 -7.787E-10 2.928E-09 1.242E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 7.787E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91770864E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91770864E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91770864E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: -7.787E-10, res2: 1.242E-08, residm: 2.928E-09, diffor: null, }
etotal : -8.85817014E+00
entropy : 0.00000000E+00
fermie : 2.14967337E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91770864E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.91770864E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.91770864E-05, ]
pressure_GPa: -2.9179E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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 1.68057083
2 2.00000 1.81338344
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.928E-12; max= 29.280E-10
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 1.35773642293979 1.35773642293979 1.35773642293979
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.21497 Average Vxc (hartree)= -0.35216
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22646 0.21497 0.21497 0.21497 0.30763
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.84956 Average Vxc (eV)= -9.58281
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.16230 5.84956 5.84956 5.84956 8.37090
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.01335351333431E+00
hartree : 5.52774952367292E-01
xc : -3.53505907099220E+00
Ewald energy : -8.39800922793231E+00
psp_core : 8.48919894711432E-02
local_psp : -2.49365546920455E+00
non_local_psp : 1.91753317090770E+00
total_energy : -8.85817014204861E+00
total_energy_eV : -2.41043068032475E+02
band_energy : 2.24827382054822E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91770864E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91770864E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91770864E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9179E+00 GPa]
- sigma(1 1)= 2.91789013E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.91789013E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.91789013E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25636
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.636752 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS1_WFK
================================================================================
prteigrs : about to open file t03o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
1.90E-13 1.14E-12 1.42E-12 1.23E-12 2.85E-12 7.02E-12 5.49E-11 6.39E-11
9.90E-13 2.39E-12 5.09E-11 4.58E-12 1.25E-11 2.26E-11 1.36E-12 9.60E-12
2.30E-11 3.08E-11 7.87E-12 3.31E-11 1.51E-11 2.63E-11 6.01E-11 1.97E-11
1.90E-11 6.99E-11 8.06E-11 3.66E-11 6.69E-10 2.28E-09
-2.2646E-01 2.1497E-01 2.1497E-01 2.1497E-01 3.0762E-01 3.0762E-01
3.0762E-01 3.2949E-01 4.9316E-01 5.0913E-01 5.0913E-01 6.2361E-01
6.2361E-01 6.2361E-01 7.6334E-01 1.0830E+00 1.0830E+00 1.0830E+00
1.1360E+00 1.1360E+00 1.1480E+00 1.1480E+00 1.1480E+00 1.2963E+00
1.2963E+00 1.2963E+00 1.5042E+00 1.5535E+00 1.5535E+00 1.5535E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.991E-11, diffor: 0.000E+00, }
etotal : -8.85817014E+00
entropy : 0.00000000E+00
fermie : 2.14967337E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.68057083
2 2.00000 1.81338344
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.873E-12; max= 99.914E-12
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 1.35773642293979 1.35773642293979 1.35773642293979
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file t03o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 30, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22646 0.21497 0.21497 0.21497 0.30762 0.30762 0.30762 0.32949
0.49316 0.50913 0.50913 0.62361 0.62361 0.62361 0.76334 1.08297
1.08297 1.08297 1.13598 1.13598 1.14805 1.14805 1.14805 1.29629
1.29629 1.29629 1.50416 1.55347 1.55347 1.55347
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 30, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.16233 5.84953 5.84953 5.84953 8.37088 8.37088 8.37088 8.96589
13.41946 13.85410 13.85410 16.96919 16.96919 16.96919 20.77165 29.46922
29.46922 29.46922 30.91150 30.91150 31.23992 31.23992 31.23992 35.27390
35.27390 35.27390 40.93027 42.27207 42.27207 42.27207
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== 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 24 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 24 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
rdqps: reading QP wavefunctions of the previous step
looking for file t03i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5944 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.659445E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
2 0.000 -11.867 -0.137 -0.176 -0.145 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -5.045 -0.190 -0.229 -0.197
chi0(G,G') at the 2 th omega 0.0000 16.5944 [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 -3.224 0.070 0.062 0.068 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -1.121 -0.044 -0.052 -0.046
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 24.2185
dielectric constant without local fields = 25.8182
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.78 [%]
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
0.041 0.004 -0.012 0.012 -0.004 -0.004 0.012 -0.012 0.004
-0.000 0.004 -0.012 0.012 -0.004 0.004 -0.012 0.012 -0.004
1 2 3 4 5 6 7 8 9
0.041 0.004 -0.012 0.012 -0.004 -0.004 0.012 -0.012 0.004
-0.000 -0.004 0.012 -0.012 0.004 -0.004 0.012 -0.012 0.004
Upper and lower wings at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
0.490 0.008 -0.022 0.022 -0.008 -0.008 0.022 -0.022 0.008
0.000 0.008 -0.022 0.022 -0.008 0.008 -0.022 0.022 -0.008
1 2 3 4 5 6 7 8 9
0.490 0.008 -0.022 0.022 -0.008 -0.008 0.022 -0.022 0.008
0.000 -0.008 0.022 -0.022 0.008 -0.008 0.022 -0.022 0.008
--------------------------------------------------------------------------------
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 -8.426 -1.486 -0.941 -0.947 -0.942 2.443 -1.817 -1.798 -1.814
0.000 -1.486 -0.941 -0.947 -0.942 -2.443 1.817 1.798 1.814
2 -1.486 -9.900 -0.518 -0.524 -0.519 0.000 -0.000 -0.000 -0.000
1.486 0.000 -0.000 -0.000 -0.000 -4.423 0.123 0.101 0.119
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -1.039 -0.370 -0.070 -0.071 -0.070 0.376 -0.266 -0.262 -0.266
0.000 -0.370 -0.070 -0.071 -0.070 -0.376 0.266 0.262 0.265
2 -0.370 -2.672 0.023 0.022 0.023 0.000 -0.000 -0.000 -0.000
0.370 -0.000 -0.000 -0.000 -0.000 -1.062 0.020 0.015 0.019
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 67.18 [%]
--------------------------------------------------------------------------------
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 -12.996 -1.612 -1.985 -1.990 -1.986 3.014 -2.172 -2.144 -2.167
0.000 -1.612 -1.985 -1.990 -1.986 -3.014 2.172 2.144 2.167
2 -1.612 -7.576 0.268 0.265 0.267 0.000 -0.000 -0.000 -0.000
1.612 0.000 -0.000 -0.000 -0.000 -4.005 0.277 0.262 0.274
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -2.776 -0.520 -0.378 -0.379 -0.378 0.550 -0.493 -0.487 -0.492
0.000 -0.520 -0.378 -0.379 -0.378 -0.550 0.493 0.487 0.492
2 -0.520 -1.884 0.069 0.068 0.069 0.000 -0.000 -0.000 -0.000
0.520 -0.000 -0.000 -0.000 0.000 -0.816 0.016 0.012 0.015
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 45.38 [%]
--------------------------------------------------------------------------------
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 -10.718 -2.123 -0.245 -0.245 -2.123 -0.245 -2.123 -2.123 -0.245
0.000 -2.123 -0.245 -0.245 -2.123 0.245 2.123 2.123 0.245
2 -2.123 -10.614 -0.436 -0.475 -0.564 0.000 -0.000 -0.000 -0.000
2.123 0.000 -0.000 -0.000 -0.000 -3.454 0.262 0.255 -0.221
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -1.327 -0.355 0.021 0.021 -0.355 0.021 -0.355 -0.355 0.021
-0.000 -0.355 0.021 0.021 -0.355 -0.021 0.355 0.355 -0.021
2 -0.355 -2.772 0.025 0.013 0.023 0.000 -0.000 -0.000 -0.000
0.355 0.000 -0.000 -0.000 -0.000 -0.921 0.012 0.010 -0.010
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 61.56 [%]
--------------------------------------------------------------------------------
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 -15.037 -2.037 -1.660 -1.668 -2.342 0.381 -2.440 -2.434 -1.595
0.000 -2.037 -1.660 -1.668 -2.342 -0.381 2.440 2.434 1.595
2 -2.037 -8.248 -0.027 -0.036 -0.026 0.000 -0.000 -0.000 -0.000
2.037 0.000 -0.000 -0.000 -0.000 -3.192 0.364 0.359 -0.005
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -2.647 -0.502 -0.230 -0.233 -0.487 0.221 -0.489 -0.488 -0.411
-0.000 -0.502 -0.230 -0.233 -0.487 -0.221 0.489 0.488 0.411
2 -0.502 -2.068 0.041 0.038 0.077 0.000 -0.000 -0.000 -0.000
0.502 -0.000 -0.000 -0.000 -0.000 -0.765 0.006 0.004 0.020
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 42.68 [%]
--------------------------------------------------------------------------------
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 -13.920 0.232 -2.241 -2.228 -2.057 -2.057 -2.228 -2.241 0.232
0.000 0.232 -2.241 -2.228 -2.057 2.057 2.228 2.241 -0.232
2 0.232 -14.788 0.892 0.855 -0.127 0.000 -0.000 -0.000 0.000
-0.232 0.000 0.000 0.000 0.000 -3.307 -0.078 -0.077 -1.800
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -2.184 0.177 -0.381 -0.378 -0.469 -0.469 -0.378 -0.381 0.177
0.000 0.177 -0.381 -0.378 -0.469 0.469 0.378 0.381 -0.177
2 0.177 -3.361 0.114 0.100 0.024 0.000 -0.000 -0.000 0.000
-0.177 -0.000 0.000 0.000 0.000 -0.832 -0.076 -0.075 -0.186
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 47.67 [%]
--------------------------------------------------------------------------------
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 -15.566 -2.330 -1.346 -1.346 -2.330 -1.346 -2.330 -2.330 -1.346
0.000 -2.330 -1.346 -1.346 -2.330 1.346 2.330 2.330 1.346
2 -2.330 -8.512 0.052 0.015 0.073 -0.000 -0.000 -0.000 -0.000
2.330 0.000 -0.000 -0.000 -0.000 -2.155 0.352 0.350 -0.174
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -3.173 -0.530 -0.305 -0.305 -0.530 -0.305 -0.530 -0.530 -0.305
-0.000 -0.530 -0.305 -0.305 -0.530 0.305 0.530 0.530 0.305
2 -0.530 -2.103 0.019 0.006 0.091 -0.000 -0.000 -0.000 -0.000
0.530 0.000 -0.000 -0.000 -0.000 -0.499 -0.005 -0.006 0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 39.55 [%]
--------------------------------------------------------------------------------
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 -16.120 -1.564 -2.342 -2.090 -2.050 -2.050 -2.090 -2.342 -1.564
0.000 -1.564 -2.342 -2.090 -2.050 2.050 2.090 2.342 1.564
2 -1.564 -16.089 -0.149 1.829 -0.239 -0.000 -0.000 -0.000 0.000
1.564 0.000 0.000 0.000 0.000 -2.360 -0.000 0.113 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5944 [eV]
1 2 3 4 5 6 7 8 9
1 -3.292 -0.165 -0.530 -0.480 -0.502 -0.502 -0.480 -0.530 -0.165
-0.000 -0.165 -0.530 -0.480 -0.502 0.502 0.480 0.530 0.165
2 -0.165 -3.280 -0.070 0.159 0.027 -0.000 -0.000 -0.000 0.000
0.165 0.000 0.000 0.000 0.000 -0.460 0.000 -0.027 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 38.57 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 24 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 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5944 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t03i_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5944 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9979
QP Band energy [Ha] = 2.24818896796029E-01
QP Hartree energy [Ha] = 5.51167487029686E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5214 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 137
number of bands 10
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 24
number of k-points in BZ 64
number of q-points in BZ 64
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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 137
number of bands 10
number of q-points in IBZ 8
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.521
QP_gap : 3.414
Delta_QP_KS: 0.892
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 -6.162 -10.388 -6.162 4.226 -16.955 9.530 1.000 0.000 -7.424 2.964 -3.198 -3.198
2 5.850 -11.210 5.850 17.060 -12.512 2.345 1.000 0.000 -10.167 1.043 6.893 6.891
3 5.850 -11.210 5.850 17.060 -12.512 2.346 1.000 0.000 -10.166 1.044 6.894 6.894
4 5.850 -11.210 5.850 17.060 -12.512 2.347 1.000 0.000 -10.166 1.045 6.894 6.895
5 8.371 -10.016 8.371 18.387 -5.667 -2.413 1.000 0.000 -8.079 1.937 10.308 10.306
6 8.371 -10.016 8.371 18.387 -5.667 -2.413 1.000 0.000 -8.080 1.937 10.308 10.308
7 8.371 -10.016 8.371 18.387 -5.667 -2.413 1.000 0.000 -8.080 1.936 10.307 10.309
8 8.966 -10.748 8.966 19.713 -5.812 -2.793 1.000 0.000 -8.604 2.143 11.109 11.109
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 2.662
QP_gap : 3.622
Delta_QP_KS: 0.960
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 -5.353 -10.463 -5.353 5.109 -16.701 8.052 1.000 0.000 -8.649 1.814 -3.539 -3.542
2 1.876 -10.586 1.876 12.462 -13.267 3.340 1.000 0.000 -9.926 0.660 2.536 2.536
3 5.070 -10.987 5.070 16.057 -12.474 2.419 1.000 0.000 -10.054 0.933 6.002 5.998
4 5.070 -10.987 5.070 16.057 -12.474 2.422 1.000 0.000 -10.051 0.936 6.005 6.007
5 7.732 -10.063 7.732 17.795 -5.733 -2.435 1.000 0.000 -8.168 1.895 9.627 9.628
6 9.336 -10.061 9.336 19.397 -5.424 -2.570 1.000 0.000 -7.994 2.068 11.403 11.397
7 9.336 -10.061 9.336 19.397 -5.424 -2.573 1.000 0.000 -7.997 2.065 11.400 11.408
8 12.525 -10.380 12.525 22.906 -4.836 -3.002 1.000 0.000 -7.838 2.542 15.067 15.069
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.634
QP_gap : 3.606
Delta_QP_KS: 0.972
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 -3.787 -10.746 -3.787 6.959 -16.350 7.003 1.000 0.000 -9.347 1.399 -2.388 -2.388
2 -1.195 -10.152 -1.195 8.957 -14.362 4.797 1.000 0.000 -9.565 0.587 -0.608 -0.609
3 4.621 -10.961 4.621 15.583 -12.726 2.610 1.000 0.000 -10.116 0.846 5.467 5.465
4 4.621 -10.961 4.621 15.583 -12.726 2.613 1.000 0.000 -10.113 0.849 5.470 5.472
5 7.255 -10.030 7.255 17.286 -5.836 -2.374 1.000 0.000 -8.210 1.821 9.076 9.077
6 9.185 -9.669 9.185 18.854 -4.989 -2.625 1.000 0.000 -7.613 2.056 11.241 11.235
7 9.185 -9.669 9.185 18.854 -4.989 -2.630 1.000 0.000 -7.619 2.050 11.235 11.241
8 13.330 -7.979 13.330 21.309 -2.386 -3.291 1.000 0.000 -5.677 2.302 15.631 15.632
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 2.980
QP_gap : 3.889
Delta_QP_KS: 0.909
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 -5.067 -10.476 -5.067 5.409 -16.592 8.505 1.000 0.000 -8.088 2.388 -2.678 -2.680
2 2.327 -11.060 2.327 13.388 -13.607 3.275 1.000 0.000 -10.333 0.728 3.055 3.054
3 3.915 -10.651 3.915 14.566 -12.531 2.663 1.000 0.000 -9.868 0.784 4.698 4.697
4 3.915 -10.651 3.915 14.566 -12.531 2.664 1.000 0.000 -9.867 0.784 4.699 4.700
5 6.895 -9.407 6.895 16.302 -5.423 -2.291 1.000 0.000 -7.714 1.693 8.588 8.590
6 8.905 -9.213 8.905 18.118 -4.544 -2.677 1.000 0.000 -7.220 1.993 10.898 10.898
7 11.603 -10.542 11.603 22.145 -5.273 -2.897 1.000 0.000 -8.170 2.371 13.975 13.975
8 11.603 -10.542 11.603 22.145 -5.273 -2.897 1.000 0.000 -8.170 2.372 13.975 13.976
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 3.683
QP_gap : 4.702
Delta_QP_KS: 1.019
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 -3.421 -10.684 -3.421 7.262 -16.098 6.540 1.000 0.000 -9.558 1.125 -2.296 -2.297
2 -0.573 -10.658 -0.573 10.085 -14.665 4.641 1.000 0.000 -10.024 0.634 0.061 0.060
3 2.242 -10.185 2.242 12.427 -12.502 2.962 1.000 0.000 -9.540 0.645 2.887 2.887
4 3.596 -10.647 3.596 14.243 -12.729 2.809 1.000 0.000 -9.921 0.727 4.322 4.322
5 7.279 -9.266 7.279 16.545 -5.097 -2.424 1.000 0.000 -7.520 1.746 9.024 9.025
6 10.247 -9.637 10.247 19.883 -4.776 -2.767 1.000 0.000 -7.544 2.093 12.340 12.339
7 11.488 -10.344 11.488 21.832 -5.058 -2.924 1.000 0.000 -7.982 2.362 13.850 13.851
8 11.780 -10.079 11.780 21.859 -4.685 -3.030 1.000 0.000 -7.715 2.364 14.143 14.143
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 3.721
QP_gap : 4.807
Delta_QP_KS: 1.086
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 -4.104 -10.597 -4.104 6.493 -16.306 7.024 1.000 0.000 -9.282 1.315 -2.788 -2.789
2 0.328 -10.787 0.328 11.114 -14.359 4.196 1.000 0.000 -10.162 0.624 0.952 0.951
3 2.018 -10.034 2.018 12.051 -12.429 3.007 1.000 0.000 -9.422 0.611 2.629 2.629
4 4.488 -10.872 4.488 15.360 -12.574 2.544 1.000 0.000 -10.031 0.842 5.329 5.329
5 8.209 -9.590 8.209 17.799 -5.127 -2.536 1.000 0.000 -7.663 1.927 10.136 10.135
6 10.603 -10.091 10.603 20.693 -4.890 -3.009 1.000 0.000 -7.900 2.191 12.793 12.793
7 10.924 -10.189 10.924 21.114 -5.380 -2.547 1.000 0.000 -7.927 2.263 13.187 13.188
8 11.813 -9.868 11.813 21.682 -4.367 -3.135 1.000 0.000 -7.502 2.366 14.179 14.181
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.519
QP_gap : 4.501
Delta_QP_KS: 0.982
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 -1.997 -10.743 -1.997 8.746 -15.487 5.526 1.000 0.000 -9.962 0.781 -1.216 -1.217
2 -1.997 -10.743 -1.997 8.746 -15.487 5.526 1.000 0.000 -9.962 0.781 -1.216 -1.215
3 2.939 -10.531 2.939 13.470 -12.927 3.039 1.000 0.000 -9.888 0.643 3.582 3.582
4 2.939 -10.531 2.939 13.470 -12.927 3.039 1.000 0.000 -9.888 0.643 3.582 3.582
5 6.458 -9.053 6.458 15.511 -5.081 -2.346 1.000 0.000 -7.428 1.625 8.083 8.084
6 6.458 -9.053 6.458 15.511 -5.081 -2.346 1.000 0.000 -7.428 1.625 8.083 8.084
7 15.778 -10.526 15.778 26.304 -3.800 -4.162 1.000 0.000 -7.962 2.564 18.342 18.342
8 15.778 -10.526 15.778 26.304 -3.800 -4.162 1.000 0.000 -7.962 2.564 18.342 18.342
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 8.176
QP_gap : 9.609
Delta_QP_KS: 1.433
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 -1.837 -10.858 -1.837 9.022 -15.548 5.489 1.000 0.000 -10.059 0.799 -1.038 -1.042
2 -1.837 -10.858 -1.837 9.022 -15.548 5.489 1.000 0.000 -10.059 0.799 -1.038 -1.035
3 1.909 -9.961 1.909 11.870 -12.402 3.036 1.000 0.000 -9.366 0.595 2.504 2.503
4 1.909 -9.961 1.909 11.870 -12.402 3.036 1.000 0.000 -9.366 0.595 2.504 2.504
5 10.086 -9.590 10.086 19.675 -4.937 -2.625 1.000 0.000 -7.562 2.027 12.113 12.113
6 10.086 -9.590 10.086 19.675 -4.937 -2.625 1.000 0.000 -7.562 2.027 12.113 12.114
7 10.742 -10.026 10.742 20.769 -4.749 -3.051 1.000 0.000 -7.800 2.226 12.969 12.969
8 10.742 -10.026 10.742 20.769 -4.749 -3.051 1.000 0.000 -7.800 2.226 12.969 12.970
...
New Fermi energy : 2.752284E-01 Ha , 7.489346E+00 eV
New Exchange energy : -2.048680E+00 Ha , -5.574742E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 3.4107 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.1885 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t03o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 2.964 -0.114) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( 2.542 -0.001) for band index: 8
. kptgw no: 3; Maximum DeltaE = ( 2.302 0.006) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 2.388 -0.044) for band index: 1
. kptgw no: 5; Maximum DeltaE = ( 2.364 0.001) for band index: 8
. kptgw no: 6; Maximum DeltaE = ( 2.366 0.007) for band index: 8
. kptgw no: 7; Maximum DeltaE = ( 2.564 0.009) for band index: 8
. kptgw no: 8; Maximum DeltaE = ( 2.226 0.001) for band index: 7
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 24 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 24 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
rdqps: reading QP wavefunctions of the previous step
looking for file t03o_DS4_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9980; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5945 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.659447E+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 -10.875 -0.030 -0.075 -0.039 -0.002 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -4.472 -0.128 -0.172 -0.137
chi0(G,G') at the 2 th omega 0.0000 16.5945 [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 -3.317 0.048 0.042 0.047 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -1.168 -0.055 -0.062 -0.057
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.5394
dielectric constant without local fields = 12.2643
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.63 [%]
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
0.087 0.006 -0.018 0.018 -0.006 -0.006 0.018 -0.018 0.006
0.000 0.006 -0.018 0.018 -0.006 0.006 -0.018 0.018 -0.006
1 2 3 4 5 6 7 8 9
0.087 0.006 -0.018 0.018 -0.006 -0.006 0.018 -0.018 0.006
0.000 -0.006 0.018 -0.018 0.006 -0.006 0.018 -0.018 0.006
Upper and lower wings at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
0.554 0.008 -0.024 0.024 -0.008 -0.008 0.024 -0.024 0.008
-0.000 0.008 -0.024 0.024 -0.008 0.008 -0.024 0.024 -0.008
1 2 3 4 5 6 7 8 9
0.554 0.008 -0.024 0.024 -0.008 -0.008 0.024 -0.024 0.008
-0.000 -0.008 0.024 -0.024 0.008 -0.008 0.024 -0.024 0.008
--------------------------------------------------------------------------------
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 -6.938 -1.406 -0.731 -0.737 -0.732 2.136 -1.544 -1.522 -1.540
0.000 -1.406 -0.730 -0.737 -0.732 -2.138 1.544 1.522 1.540
2 -1.406 -9.089 -0.374 -0.381 -0.375 -0.001 -0.001 -0.001 -0.001
1.406 0.000 0.000 0.000 0.000 -3.972 0.151 0.126 0.145
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -1.148 -0.382 -0.089 -0.090 -0.089 0.402 -0.286 -0.282 -0.285
0.000 -0.382 -0.089 -0.090 -0.089 -0.402 0.286 0.282 0.285
2 -0.382 -2.755 0.003 0.002 0.003 0.000 -0.000 -0.000 -0.000
0.382 0.000 -0.000 -0.000 -0.000 -1.106 0.016 0.011 0.015
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 77.51 [%]
--------------------------------------------------------------------------------
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 -11.475 -1.574 -1.718 -1.724 -1.719 2.691 -1.952 -1.921 -1.945
0.000 -1.572 -1.717 -1.724 -1.719 -2.694 1.951 1.920 1.945
2 -1.574 -6.772 0.218 0.215 0.217 0.000 -0.001 -0.001 -0.001
1.572 0.000 -0.000 -0.000 -0.000 -3.463 0.233 0.216 0.229
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -2.914 -0.525 -0.409 -0.410 -0.409 0.580 -0.507 -0.501 -0.506
0.000 -0.525 -0.409 -0.410 -0.409 -0.580 0.507 0.501 0.506
2 -0.525 -1.959 0.071 0.070 0.071 0.000 0.000 0.000 0.000
0.525 0.000 -0.000 -0.000 -0.000 -0.871 0.016 0.012 0.015
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 49.59 [%]
--------------------------------------------------------------------------------
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 -8.833 -1.834 -0.156 -0.156 -1.834 -0.155 -1.834 -1.834 -0.155
0.000 -1.834 -0.155 -0.155 -1.834 0.155 1.834 1.834 0.155
2 -1.834 -9.624 -0.304 -0.346 -0.430 -0.001 -0.001 -0.001 -0.000
1.834 0.000 0.000 0.000 0.000 -3.129 0.229 0.221 -0.122
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -1.472 -0.380 0.012 0.012 -0.380 0.012 -0.380 -0.380 0.012
-0.000 -0.380 0.012 0.012 -0.380 -0.012 0.380 0.380 -0.012
2 -0.380 -2.865 0.007 -0.005 0.008 -0.000 -0.000 -0.000 -0.000
0.380 0.000 0.000 0.000 -0.000 -0.948 0.013 0.011 -0.017
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 71.12 [%]
--------------------------------------------------------------------------------
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 -12.856 -1.871 -1.375 -1.384 -2.061 0.477 -2.146 -2.139 -1.465
0.000 -1.870 -1.375 -1.384 -2.061 -0.479 2.145 2.139 1.464
2 -1.871 -7.391 -0.026 -0.036 0.025 0.000 -0.001 -0.001 -0.001
1.870 0.000 0.000 0.000 -0.000 -2.812 0.294 0.289 0.020
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -2.833 -0.516 -0.259 -0.261 -0.518 0.216 -0.512 -0.511 -0.426
0.000 -0.516 -0.259 -0.261 -0.518 -0.216 0.512 0.511 0.426
2 -0.516 -2.147 0.036 0.033 0.077 0.000 0.000 0.000 0.000
0.516 0.000 0.000 -0.000 0.000 -0.803 0.008 0.007 0.019
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 46.94 [%]
--------------------------------------------------------------------------------
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 -11.750 0.342 -1.916 -1.902 -1.885 -1.885 -1.902 -1.916 0.342
0.000 0.344 -1.916 -1.902 -1.885 1.885 1.902 1.916 -0.344
2 0.342 -13.074 0.803 0.763 -0.102 0.000 0.000 -0.000 -0.001
-0.344 0.000 -0.000 -0.000 -0.000 -2.950 -0.083 -0.081 -1.473
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -2.357 0.170 -0.410 -0.407 -0.485 -0.485 -0.407 -0.410 0.170
-0.000 0.170 -0.410 -0.407 -0.485 0.485 0.407 0.411 -0.170
2 0.170 -3.509 0.109 0.095 0.009 0.000 -0.000 -0.000 -0.000
-0.170 -0.000 0.000 0.000 -0.000 -0.867 -0.077 -0.076 -0.223
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 53.10 [%]
--------------------------------------------------------------------------------
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 -13.556 -2.066 -1.224 -1.224 -2.066 -1.224 -2.066 -2.066 -1.224
0.000 -2.065 -1.223 -1.223 -2.065 1.223 2.065 2.065 1.223
2 -2.066 -7.555 0.018 -0.021 0.128 0.000 -0.001 -0.001 -0.001
2.065 0.000 0.000 0.000 -0.000 -1.806 0.247 0.245 -0.069
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -3.359 -0.548 -0.327 -0.327 -0.548 -0.327 -0.548 -0.548 -0.327
-0.000 -0.549 -0.327 -0.327 -0.549 0.326 0.548 0.548 0.326
2 -0.548 -2.179 0.014 0.001 0.093 0.000 0.000 0.000 0.000
0.549 0.000 0.000 0.000 0.000 -0.524 -0.004 -0.004 0.003
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 43.20 [%]
--------------------------------------------------------------------------------
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 -14.044 -1.254 -2.072 -1.849 -1.869 -1.869 -1.849 -2.072 -1.253
0.000 -1.252 -2.071 -1.849 -1.868 1.868 1.849 2.071 1.252
2 -1.254 -14.016 -0.168 1.568 -0.181 0.000 -0.001 -0.001 -0.002
1.252 0.000 -0.000 -0.000 -0.000 -1.986 -0.001 0.097 0.000
chi0(G,G') at the 2 th omega 0.0000 16.5945 [eV]
1 2 3 4 5 6 7 8 9
1 -3.467 -0.194 -0.554 -0.501 -0.517 -0.517 -0.501 -0.554 -0.193
-0.001 -0.194 -0.554 -0.501 -0.517 0.517 0.501 0.554 0.193
2 -0.194 -3.457 -0.084 0.170 0.023 0.000 -0.000 0.000 -0.000
0.194 0.000 0.000 -0.000 -0.000 -0.493 -0.000 -0.023 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 41.88 [%]
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 28, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 5.
mkfilename : getqps/=0, take file _QPS from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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 24 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 24 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5944 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t03o_DS4_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9980; Expected = 8.0000
average of density, n = 0.029595
r_s = 2.0055
omega_plasma = 16.5945 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9979
QP Band energy [Ha] = 4.82813465541541E-01
QP Hartree energy [Ha] = 5.50803341063535E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5214 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6087 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
MODEL GW with PLASMON POLE MODEL 1
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 137
number of bands 10
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 24
number of k-points in BZ 64
number of q-points in BZ 64
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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 137
number of bands 10
number of q-points in IBZ 8
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 3.411
QP_gap : 3.572
Delta_QP_KS: 0.161
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 -6.162 -10.388 -3.198 4.225 -16.956 6.685 1.000 0.000 -10.271 -2.848 -6.046 -6.046
2 5.850 -11.210 6.891 17.058 -12.534 2.260 1.000 0.000 -10.274 -0.106 6.785 6.785
3 5.850 -11.210 6.894 17.058 -12.533 2.263 1.000 0.000 -10.271 -0.106 6.788 6.788
4 5.850 -11.210 6.895 17.058 -12.533 2.263 1.000 0.000 -10.270 -0.106 6.789 6.789
5 8.371 -10.016 10.306 18.386 -5.652 -2.373 1.000 0.000 -8.025 0.055 10.361 10.361
6 8.371 -10.016 10.308 18.386 -5.651 -2.372 1.000 0.000 -8.023 0.055 10.363 10.363
7 8.371 -10.016 10.309 18.386 -5.651 -2.372 1.000 0.000 -8.023 0.054 10.363 10.363
8 8.966 -10.748 11.109 19.709 -5.765 -2.771 1.000 0.000 -8.537 0.063 11.173 11.173
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 3.620
QP_gap : 3.777
Delta_QP_KS: 0.157
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 -5.353 -10.463 -3.542 5.089 -16.671 6.750 1.000 0.000 -9.920 -1.289 -4.831 -4.833
2 1.876 -10.586 2.536 12.465 -13.273 3.239 1.000 0.000 -10.033 -0.105 2.431 2.431
3 5.070 -10.987 5.998 16.066 -12.515 2.352 1.000 0.000 -10.163 -0.095 5.904 5.904
4 5.070 -10.987 6.007 16.066 -12.513 2.359 1.000 0.000 -10.154 -0.096 5.912 5.912
5 7.732 -10.063 9.628 17.803 -5.725 -2.389 1.000 0.000 -8.114 0.061 9.689 9.689
6 9.336 -10.061 11.397 19.385 -5.398 -2.545 1.000 0.000 -7.943 0.045 11.442 11.442
7 9.336 -10.061 11.408 19.385 -5.398 -2.535 1.000 0.000 -7.933 0.044 11.452 11.452
8 12.525 -10.380 15.069 22.909 -4.827 -2.992 1.000 0.000 -7.819 0.022 15.090 15.091
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 3.605
QP_gap : 3.769
Delta_QP_KS: 0.164
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 -3.787 -10.746 -2.388 6.951 -16.327 6.013 1.000 0.000 -10.314 -0.974 -3.363 -3.363
2 -1.195 -10.152 -0.609 8.940 -14.343 4.591 1.000 0.000 -9.752 -0.204 -0.812 -0.812
3 4.621 -10.961 5.465 15.581 -12.746 2.538 1.000 0.000 -10.208 -0.092 5.373 5.373
4 4.621 -10.961 5.472 15.581 -12.745 2.543 1.000 0.000 -10.202 -0.093 5.379 5.379
5 7.255 -10.030 9.077 17.300 -5.825 -2.328 1.000 0.000 -8.152 0.071 9.148 9.148
6 9.185 -9.669 11.235 18.853 -4.989 -2.594 1.000 0.000 -7.583 0.035 11.270 11.270
7 9.185 -9.669 11.241 18.853 -4.988 -2.589 1.000 0.000 -7.577 0.035 11.276 11.276
8 13.330 -7.979 15.632 21.315 -2.394 -3.208 1.000 0.000 -5.602 0.081 15.713 15.713
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 3.891
QP_gap : 4.045
Delta_QP_KS: 0.154
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 -5.067 -10.476 -2.680 5.388 -16.560 6.238 1.000 0.000 -10.323 -2.254 -4.934 -4.936
2 2.327 -11.060 3.054 13.384 -13.603 3.172 1.000 0.000 -10.430 -0.101 2.953 2.953
3 3.915 -10.651 4.697 14.573 -12.560 2.593 1.000 0.000 -9.967 -0.091 4.606 4.606
4 3.915 -10.651 4.700 14.573 -12.560 2.595 1.000 0.000 -9.965 -0.092 4.608 4.608
5 6.895 -9.407 8.590 16.322 -5.437 -2.232 1.000 0.000 -7.669 0.063 8.653 8.654
6 8.905 -9.213 10.898 18.119 -4.537 -2.638 1.000 0.000 -7.175 0.046 10.944 10.944
7 11.603 -10.542 13.975 22.135 -5.258 -2.867 1.000 0.000 -8.125 0.036 14.011 14.011
8 11.603 -10.542 13.976 22.135 -5.258 -2.866 1.000 0.000 -8.125 0.035 14.011 14.011
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 4.703
QP_gap : 4.860
Delta_QP_KS: 0.157
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 -3.421 -10.684 -2.297 7.250 -16.073 5.900 1.000 0.000 -10.173 -0.627 -2.924 -2.924
2 -0.573 -10.658 0.060 10.067 -14.638 4.432 1.000 0.000 -10.206 -0.199 -0.139 -0.139
3 2.242 -10.185 2.887 12.454 -12.561 2.906 1.000 0.000 -9.656 -0.089 2.798 2.798
4 3.596 -10.647 4.322 14.245 -12.753 2.739 1.000 0.000 -10.014 -0.091 4.231 4.231
5 7.279 -9.266 9.025 16.549 -5.092 -2.367 1.000 0.000 -7.458 0.066 9.091 9.091
6 10.247 -9.637 12.339 19.870 -4.764 -2.730 1.000 0.000 -7.494 0.037 12.376 12.376
7 11.488 -10.344 13.851 21.839 -5.044 -2.914 1.000 0.000 -7.958 0.029 13.880 13.881
8 11.780 -10.079 14.143 21.854 -4.681 -3.004 1.000 0.000 -7.685 0.026 14.170 14.170
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 4.806
QP_gap : 4.954
Delta_QP_KS: 0.148
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 -4.104 -10.597 -2.789 6.482 -16.285 6.232 1.000 0.000 -10.054 -0.782 -3.572 -3.572
2 0.328 -10.787 0.951 11.107 -14.346 4.022 1.000 0.000 -10.324 -0.168 0.783 0.783
3 2.018 -10.034 2.629 12.063 -12.461 2.948 1.000 0.000 -9.513 -0.079 2.550 2.550
4 4.488 -10.872 5.329 15.359 -12.599 2.479 1.000 0.000 -10.120 -0.091 5.238 5.238
5 8.209 -9.590 10.135 17.784 -5.106 -2.485 1.000 0.000 -7.591 0.057 10.192 10.192
6 10.603 -10.091 12.793 20.692 -4.883 -2.968 1.000 0.000 -7.850 0.048 12.841 12.841
7 10.924 -10.189 13.188 21.110 -5.372 -2.530 1.000 0.000 -7.902 0.020 13.208 13.208
8 11.813 -9.868 14.181 21.700 -4.370 -3.111 1.000 0.000 -7.482 0.038 14.218 14.219
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 4.502
QP_gap : 4.666
Delta_QP_KS: 0.164
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 -1.997 -10.743 -1.217 8.733 -15.464 5.194 1.000 0.000 -10.270 -0.319 -1.537 -1.537
2 -1.997 -10.743 -1.215 8.734 -15.464 5.195 1.000 0.000 -10.269 -0.320 -1.535 -1.535
3 2.939 -10.531 3.582 13.469 -12.945 2.965 1.000 0.000 -9.980 -0.093 3.489 3.489
4 2.939 -10.531 3.582 13.469 -12.945 2.965 1.000 0.000 -9.980 -0.093 3.489 3.489
5 6.458 -9.053 8.084 15.521 -5.083 -2.283 1.000 0.000 -7.367 0.071 8.155 8.155
6 6.458 -9.053 8.084 15.521 -5.083 -2.283 1.000 0.000 -7.367 0.071 8.155 8.155
7 15.778 -10.526 18.342 26.301 -3.795 -4.076 1.000 0.000 -7.871 0.088 18.430 18.430
8 15.778 -10.526 18.342 26.301 -3.795 -4.076 1.000 0.000 -7.871 0.088 18.430 18.430
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 9.609
QP_gap : 9.738
Delta_QP_KS: 0.129
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 -1.837 -10.858 -1.042 9.016 -15.531 5.141 1.000 0.000 -10.390 -0.333 -1.374 -1.375
2 -1.837 -10.858 -1.035 9.016 -15.531 5.141 1.000 0.000 -10.390 -0.339 -1.374 -1.373
3 1.909 -9.961 2.503 11.884 -12.447 2.978 1.000 0.000 -9.469 -0.088 2.415 2.415
4 1.909 -9.961 2.504 11.885 -12.449 2.980 1.000 0.000 -9.469 -0.088 2.417 2.416
5 10.086 -9.590 12.113 19.661 -4.915 -2.591 1.000 0.000 -7.507 0.041 12.154 12.154
6 10.086 -9.590 12.114 19.660 -4.913 -2.592 1.000 0.000 -7.505 0.041 12.155 12.155
7 10.742 -10.026 12.969 20.771 -4.740 -3.021 1.000 0.000 -7.761 0.041 13.010 13.010
8 10.742 -10.026 12.970 20.771 -4.740 -3.020 1.000 0.000 -7.760 0.041 13.011 13.011
...
New Fermi energy : 2.745855E-01 Ha , 7.471853E+00 eV
New Exchange energy : -2.049800E+00 Ha , -5.577790E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 3.5721 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.3660 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t03o_DS6_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.848 0.069) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -1.289 0.037) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.974 -0.028) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -2.254 0.017) for band index: 1
. kptgw no: 5; Maximum DeltaE = ( -0.627 -0.005) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -0.782 0.006) for band index: 1
. kptgw no: 7; Maximum DeltaE = ( -0.320 0.001) for band index: 2
. kptgw no: 8; Maximum DeltaE = ( -0.339 -0.002) for band index: 2
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 64, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.25636
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.636752 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t03o_DS2_WFK
================================================================================
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -8.85816607E+00
entropy : 0.00000000E+00
fermie : 2.14967337E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
rdqps: reading QP wavefunctions of the previous step
looking for file t03o_DS6_QPS
Number of iteration(s) already performed: 2
mlwfovlp_qp: Input KS wavefuctions have been converted
to GW quasiparticle wavefunctions for maximally localized wannier
function construction by wannier90.
---------------------------------------------------------------
Calculation of overlap and call to wannier90 library
to obtain maximally localized wannier functions
- t03o_DS7_w90.win is a mandatory secondary input
- t03o_DS7_w90.wout is the output for the library
- t03o_DS7_w90random.amn contains random projections
- t03o_DS7_w90.amn contains projections
- t03o_DS7_w90.mmn contains the overlap
- t03o_DS7_w90.eig contains the eigenvalues
---------------------------------------------------------------
mlwfovlp : mlwfovlp_setup done -
- see t03o_DS7_w90.wout for details.
Writing top of the overlap matrix: M_mn(ikb,ik)
m=n=1:3, ikb=1, ik=1
; ( -0.983320 -0.153232 , -0.071063 -0.018812 , 0.000318 0.000298 , )
; ( 0.018028 0.004717 , -0.393851 -0.170418 , 0.721711 0.023547 , )
; ( -0.017827 -0.005012 , 0.395006 0.171348 , 0.371259 0.034642 , )
Writing bottom of the overlap matrix: M_mn(ikb,ik)
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
; ( -0.013663 0.820615 , -0.000723 -0.000335 , 0.000156 -0.000163 , )
; ( -0.000411 0.000071 , 0.614120 0.758892 , 0.008985 0.049278 , )
; ( 0.000142 0.000052 , -0.037219 -0.033568 , 0.322867 0.921103 , )
Writing top of the initial projections matrix: A_mn(ik)
m=1:3, n=1:3, ik=1
; ( 0.192200 0.944242 , 0.192204 0.944256 , 0.192209 0.944234 , )
; ( -0.000757 0.499920 , -0.001489 0.497787 , 0.001412 -0.497238 , )
; ( -0.001419 0.497809 , 0.002107 -0.500508 , -0.002096 0.499934 , )
Writing bottom of the initial projections matrix: A_mn(ik)
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
; ( -0.286157 0.191652 , -0.286439 0.192027 , -0.286425 0.192172 , )
; ( -0.772685 0.178620 , 0.393740 -0.116101 , 0.377435 -0.061421 , )
; ( 0.023659 0.023064 , 0.649249 -0.197581 , -0.672046 0.174234 , )
mlwfovlp : mlwfovlp_run completed -
- see t03o_DS7_w90.wout for details.
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.68058392
2 2.00000 1.81337229
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.827E-13; max= 80.543E-12
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 1.35773642293979 1.35773642293979 1.35773642293979
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file t03o_DS7_EIG
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22646 0.21497 0.21497 0.21497 0.30762 0.30762 0.30762 0.32949
0.49316 0.50913
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 64 k points:
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.16233 5.84953 5.84953 5.84953 8.37088 8.37088 8.37088 8.96589
13.41946 13.85410
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
awtr1 1
awtr2 1
awtr3 0
awtr4 1
awtr5 0
awtr6 1
awtr7 1
bdgw 1 8 1 8 1 8 1 8
1 8 1 8 1 8 1 8
ecut1 6.00000000E+00 Hartree
ecut2 6.00000000E+00 Hartree
ecut3 5.00000000E+00 Hartree
ecut4 5.00000000E+00 Hartree
ecut5 5.00000000E+00 Hartree
ecut6 5.00000000E+00 Hartree
ecut7 6.00000000E+00 Hartree
ecuteps 1.49923969E+00 Hartree
ecutsigx 5.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.00000000E+00 Hartree
ecutwfn4 5.00000000E+00 Hartree
ecutwfn5 5.00000000E+00 Hartree
ecutwfn6 5.00000000E+00 Hartree
ecutwfn7 0.00000000E+00 Hartree
enunit 2
etotal1 -8.8581701420E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getden6 0
getden7 1
getqps1 0
getqps2 0
getqps3 0
getqps4 0
getqps5 4
getqps6 4
getqps7 6
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getscr5 0
getscr6 5
getscr7 0
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
getwfk5 2
getwfk6 2
getwfk7 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwcalctyp4 28
gwcalctyp5 28
gwcalctyp6 28
gwcalctyp7 0
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 6
gw_icutcoul6 3
gw_icutcoul7 6
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
iscf6 7
iscf7 -2
istwfk1 1 0 1 0 0 0 1 0
istwfk2 1 0 1 0 0 0 1 0
istwfk3 1 0 1 0 0 0 1 0
istwfk4 1 0 1 0 0 0 1 0
istwfk5 1 0 1 0 0 0 1 0
istwfk6 1 0 1 0 0 0 1 0
istwfk7 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2 3 4 5 6 7
kpt1 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
kpt2 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
kpt3 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
kpt4 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
kpt5 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
kpt6 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
kpt7 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 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 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
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptgw 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
kptopt1 1
kptopt2 1
kptopt3 1
kptopt4 1
kptopt5 1
kptopt6 1
kptopt7 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem1 8
P mkmem2 8
P mkmem3 8
P mkmem4 8
P mkmem5 8
P mkmem6 8
P mkmem7 64
natom 2
nband1 5
nband2 30
nband3 10
nband4 10
nband5 10
nband6 10
nband7 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
nbdbuf6 0
nbdbuf7 2
ndtset 7
ngfft1 18 18 18
ngfft2 18 18 18
ngfft3 16 16 16
ngfft4 16 16 16
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 18 18 18
nkpt1 8
nkpt2 8
nkpt3 8
nkpt4 8
nkpt5 8
nkpt6 8
nkpt7 64
nkptgw 8
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npweps5 27
npweps6 27
npweps7 0
npwsigx1 0
npwsigx2 0
npwsigx3 137
npwsigx4 137
npwsigx5 137
npwsigx6 137
npwsigx7 0
npwwfn1 0
npwwfn2 0
npwwfn3 137
npwwfn4 137
npwwfn5 137
npwwfn6 137
npwwfn7 0
nstep1 100
nstep2 100
nstep3 100
nstep4 100
nstep5 100
nstep6 100
nstep7 0
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 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
occ6 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 3
optdriver6 4
optdriver7 0
prtwant1 0
prtwant2 0
prtwant3 0
prtwant4 0
prtwant5 0
prtwant6 0
prtwant7 3
rhoqpmix 5.00000000E-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 9.9177086436E-05 9.9177086436E-05 9.9177086436E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symsigma 0
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
toldfe6 0.00000000E+00 Hartree
toldfe7 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 1.00000000E-10
typat 1 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk4 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk5 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk6 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk7 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
w90iniprj1 1
w90iniprj2 1
w90iniprj3 1
w90iniprj4 1
w90iniprj5 1
w90iniprj6 1
w90iniprj7 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] 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
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 6.5 wall= 6.6
================================================================================
Calculation completed.
.Delivered 45 WARNINGs and 27 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.5 wall= 6.6
Reference in New Issue View Git Blame Copy Permalink