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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t87/t87.abi
- output file -> t87.abo
- root for input files -> t87i
- root for output files -> t87o
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 = 35 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.317 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.856 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 = 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 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 = 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 = 0
- mband = 12 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.699 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.046 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 = 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 = 0
- mband = 12 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.699 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.046 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 = 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 = 0
- mband = 12 mffmem = 1 mkmem = 8
mpw = 200 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.699 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.295 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 0
awtr3 1
awtr4 1
awtr5 1
bdgw 1 12 1 12 1 12 1 12
1 12 1 12 1 12 1 12
ecut 6.00000000E+00 Hartree
ecuteps 5.62214883E-01 Hartree
ecutsigx 3.56069426E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
- fftalg 512
getqps1 0
getqps2 0
getqps3 -1
getqps4 -1
getqps5 -1
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 25
gwcalctyp3 25
gwcalctyp4 25
gwcalctyp5 25
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
istwfk 1 0 1 0 0 0 1 0
ixc_sigma 40
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
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
kptns_hf3 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
kptns_hf4 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
kptns_hf5 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.
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 5
nband3 12
nband4 12
nband5 12
nbandhf 4
nbdbuf 5
ndtset 5
ngfft 18 18 18
nkpt 8
nkptgw 8
nkpthf 64
npweps1 0
npweps2 9
npweps3 9
npweps4 9
npweps5 9
npwsigx1 0
npwsigx2 89
npwsigx3 89
npwsigx4 89
npwsigx5 89
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
npwwfn5 181
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
usefock1 0
usefock2 0
usefock3 1
usefock4 1
usefock5 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
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.
================================================================================
== 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: 35, 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: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8533754518124 -8.853E+00 2.905E-03 4.333E+00
ETOT 2 -8.8580366447480 -4.661E-03 3.152E-07 1.873E-01
ETOT 3 -8.8581684403963 -1.318E-04 1.965E-05 3.868E-03
ETOT 4 -8.8581701361461 -1.696E-06 6.078E-07 1.008E-05
ETOT 5 -8.8581701420546 -5.909E-09 2.150E-09 1.441E-08
ETOT 6 -8.8581701420636 -9.010E-12 9.865E-11 8.078E-10
At SCF step 6 max residual= 9.87E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91716345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91716345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91716345E-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: -9.010E-12, res2: 8.078E-10, residm: 9.865E-11, diffor: null, }
etotal : -8.85817014E+00
entropy : 0.00000000E+00
fermie : 2.14966266E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91716345E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.91716345E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.91716345E-05, ]
pressure_GPa: -2.9177E+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 1.68057869
2 2.00000 1.81337721
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.210E-13; max= 98.654E-12
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 t87o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.21497 Average Vxc (hartree)= -0.35216
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 35, 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 1.67906 1.67906
1.72737 1.72771 1.72936
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.84953 Average Vxc (eV)= -9.58281
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 35, 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 8.96590
13.41946 13.85410 13.85410 16.96919 16.96919 16.96919 20.77165 29.46922
29.46922 29.46922 30.91150 30.91150 31.23993 31.23993 31.23993 35.27390
35.27390 35.27390 40.93028 42.27207 42.27207 42.27207 45.68956 45.68956
47.00416 47.01347 47.05815
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 : 3.01335504635617E+00
hartree : 5.52776004577695E-01
xc : -3.53505956962219E+00
Ewald energy : -8.39800922793231E+00
psp_core : 8.48919894711432E-02
local_psp : -2.49365835381228E+00
non_local_psp : 1.91753396889817E+00
total_energy : -8.85817014206359E+00
total_energy_eV : -2.41043068032883E+02
band_energy : 2.24819432353201E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91716345E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.91716345E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.91716345E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9177E+00 GPa]
- sigma(1 1)= 2.91772973E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.91772973E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.91772973E+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: 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: 3, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 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
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 1
- Number of bands treated by each node ~1
rdqps: reading QP wavefunctions of the previous step
looking for file t87i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 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 -2.548 -0.220 -0.276 -0.276 0.065 -0.156 -0.156 -0.156
-0.000 0.000 0.000 -0.000 -0.000 -1.591 0.060 0.004 0.004
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 20.3961
dielectric constant without local fields = 20.6121
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 2.61 [%]
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
0.049 0.003 -0.007 0.008 -0.002 -0.003 0.007 -0.008 0.002
-0.000 0.003 -0.006 0.007 -0.001 0.003 -0.006 0.007 -0.001
1 2 3 4 5 6 7 8 9
0.049 0.003 -0.007 0.008 -0.002 -0.003 0.007 -0.008 0.002
-0.000 -0.003 0.006 -0.007 0.001 -0.003 0.006 -0.007 0.001
--------------------------------------------------------------------------------
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 -3.429 0.034 -0.239 -0.279 -0.279 0.984 -0.629 -0.604 -0.604
0.000 0.115 -0.270 -0.310 -0.311 -0.945 0.619 0.594 0.594
2 0.034 -2.385 -0.155 -0.198 -0.198 0.061 -0.160 -0.160 -0.160
-0.115 0.000 0.004 0.004 0.004 -1.369 0.015 -0.013 -0.013
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 21.82 [%]
--------------------------------------------------------------------------------
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 -3.233 -0.293 -0.220 -0.266 -0.267 1.123 -0.552 -0.534 -0.534
0.000 -0.125 -0.360 -0.406 -0.406 -1.214 0.583 0.565 0.565
2 -0.293 -1.862 0.164 0.123 0.123 0.158 -0.172 -0.171 -0.172
0.125 0.000 0.016 0.015 0.015 -1.352 0.216 0.193 0.193
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 8.78 [%]
--------------------------------------------------------------------------------
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 -4.178 -0.494 0.045 0.034 -0.497 0.065 -0.480 -0.462 0.066
0.000 -0.470 0.024 0.013 -0.473 -0.044 0.457 0.438 -0.046
2 -0.494 -2.732 -0.266 -0.290 -0.271 0.067 -0.141 -0.141 -0.173
0.470 0.000 0.004 0.004 -0.000 -1.194 0.094 0.074 -0.283
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 20.33 [%]
--------------------------------------------------------------------------------
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 -4.900 -0.466 -0.306 -0.324 -0.437 0.165 -0.659 -0.645 -0.115
0.000 -0.341 -0.360 -0.378 -0.523 -0.250 0.681 0.666 0.132
2 -0.466 -2.139 0.023 0.000 -0.101 0.130 -0.146 -0.146 -0.177
0.341 0.000 0.027 0.027 0.016 -1.146 0.209 0.192 0.028
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 9.19 [%]
--------------------------------------------------------------------------------
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 -5.039 0.136 -0.613 -0.606 -0.405 -0.408 -0.612 -0.612 0.134
0.000 0.142 -0.666 -0.659 -0.347 0.349 0.665 0.665 -0.140
2 0.136 -4.185 0.370 0.323 0.029 0.135 -0.104 -0.105 -0.242
-0.142 0.000 -0.038 -0.037 -0.021 -1.111 0.037 -0.043 -0.571
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 11.89 [%]
--------------------------------------------------------------------------------
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 -4.229 -0.591 -0.046 -0.055 -0.594 -0.037 -0.586 -0.566 -0.035
0.000 -0.583 0.102 0.093 -0.586 -0.112 0.578 0.558 -0.113
2 -0.591 -2.250 0.048 0.031 -0.166 0.092 -0.129 -0.129 -0.176
0.583 0.000 0.093 0.093 -0.000 -0.975 0.279 0.261 -0.118
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 6.28 [%]
--------------------------------------------------------------------------------
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 -5.087 -0.332 -0.640 -0.453 -0.563 -0.573 -0.453 -0.636 -0.359
0.000 -0.272 -0.756 -0.446 -0.495 0.506 0.446 0.752 0.300
2 -0.332 -5.088 0.126 0.838 -0.167 0.104 -0.161 -0.189 -0.183
0.272 0.000 -0.039 0.000 -0.011 -1.142 0.019 -0.025 -0.048
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 6.78 [%]
================================================================================
== 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: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 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 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 = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t87o_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 2.24819432353201E-01
QP Hartree energy [Ha] = 5.52776004577694E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [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:
Hartree-Fock
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 181
number of bands 12
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
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.521
QP_gap : 8.179
Delta_QP_KS: 5.657
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 -10.405 -6.162 4.243 -16.977 0.000 1.000 0.000 -16.977 -6.571 -12.734 -12.739
2 5.850 -11.214 5.850 17.063 -12.500 0.000 1.000 0.000 -12.500 -1.287 4.563 4.562
3 5.850 -11.214 5.850 17.063 -12.500 0.000 1.000 0.000 -12.500 -1.287 4.563 4.563
4 5.850 -11.214 5.850 17.063 -12.500 0.000 1.000 0.000 -12.500 -1.287 4.563 4.563
5 8.371 -10.022 8.371 18.392 -5.651 0.000 1.000 0.000 -5.651 4.370 12.741 12.741
6 8.371 -10.022 8.371 18.392 -5.651 0.000 1.000 0.000 -5.651 4.370 12.741 12.741
7 8.371 -10.022 8.371 18.392 -5.651 0.000 1.000 0.000 -5.651 4.370 12.741 12.742
8 8.966 -10.782 8.966 19.748 -5.827 0.000 1.000 0.000 -5.827 4.955 13.921 13.921
9 13.419 -8.031 13.419 21.450 -2.621 0.000 1.000 0.000 -2.621 5.409 18.829 18.834
10 13.854 -10.001 13.854 23.855 -4.231 0.000 1.000 0.000 -4.231 5.771 19.625 19.623
11 13.854 -10.001 13.854 23.855 -4.232 0.000 1.000 0.000 -4.232 5.769 19.623 19.625
12 16.969 -8.451 16.969 25.420 -2.239 0.000 1.000 0.000 -2.239 6.212 23.181 23.182
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 2.662
QP_gap : 8.485
Delta_QP_KS: 5.823
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 -10.474 -5.353 5.120 -16.715 0.000 1.000 0.000 -16.715 -6.241 -11.595 -11.599
2 1.876 -10.593 1.876 12.469 -13.266 0.000 1.000 0.000 -13.266 -2.673 -0.797 -0.846
3 5.070 -10.991 5.070 16.060 -12.463 0.000 1.000 0.000 -12.463 -1.473 3.597 3.566
4 5.070 -10.991 5.070 16.060 -12.464 0.000 1.000 0.000 -12.464 -1.473 3.596 3.566
5 7.732 -10.081 7.732 17.813 -5.731 0.000 1.000 0.000 -5.731 4.349 12.081 12.077
6 9.336 -10.066 9.336 19.401 -5.407 0.000 1.000 0.000 -5.407 4.659 13.995 14.018
7 9.336 -10.066 9.336 19.401 -5.406 0.000 1.000 0.000 -5.406 4.659 13.995 14.018
8 12.525 -10.390 12.525 22.915 -4.823 0.000 1.000 0.000 -4.823 5.567 18.092 18.131
9 13.178 -9.608 13.178 22.786 -4.005 0.000 1.000 0.000 -4.005 5.604 18.781 18.789
10 13.178 -9.608 13.178 22.786 -4.004 0.000 1.000 0.000 -4.004 5.604 18.782 18.790
11 14.552 -8.111 14.552 22.664 -2.421 0.000 1.000 0.000 -2.421 5.690 20.243 20.248
12 17.418 -8.826 17.418 26.244 -2.633 0.000 1.000 0.000 -2.633 6.193 23.611 23.625
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.634
QP_gap : 8.609
Delta_QP_KS: 5.975
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 -10.756 -3.787 6.969 -16.362 0.000 1.000 0.000 -16.362 -5.606 -9.393 -9.395
2 -1.195 -10.164 -1.195 8.969 -14.370 0.000 1.000 0.000 -14.370 -4.206 -5.401 -5.420
3 4.621 -10.966 4.621 15.587 -12.716 0.000 1.000 0.000 -12.716 -1.751 2.871 2.860
4 4.621 -10.966 4.621 15.587 -12.717 0.000 1.000 0.000 -12.717 -1.751 2.870 2.861
5 7.255 -10.073 7.255 17.328 -5.849 0.000 1.000 0.000 -5.849 4.223 11.479 11.473
6 9.185 -9.673 9.185 18.858 -4.971 0.000 1.000 0.000 -4.971 4.702 13.887 13.880
7 9.185 -9.673 9.185 18.858 -4.972 0.000 1.000 0.000 -4.972 4.701 13.887 13.887
8 13.330 -7.980 13.330 21.310 -2.374 0.000 1.000 0.000 -2.374 5.606 18.936 18.939
9 16.708 -10.169 16.708 26.877 -3.681 0.000 1.000 0.000 -3.681 6.488 23.196 23.204
10 16.708 -10.169 16.708 26.877 -3.682 0.000 1.000 0.000 -3.682 6.487 23.195 23.206
11 16.941 -9.739 16.941 26.680 -3.482 0.000 1.000 0.000 -3.482 6.257 23.199 23.223
12 17.163 -9.951 17.163 27.114 -3.368 0.000 1.000 0.000 -3.368 6.583 23.746 23.753
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 2.980
QP_gap : 8.845
Delta_QP_KS: 5.865
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 -10.487 -5.067 5.420 -16.606 0.000 1.000 0.000 -16.606 -6.119 -11.186 -11.190
2 2.327 -11.068 2.327 13.395 -13.606 0.000 1.000 0.000 -13.606 -2.539 -0.211 -0.257
3 3.915 -10.655 3.915 14.570 -12.522 0.000 1.000 0.000 -12.522 -1.867 2.048 2.010
4 3.915 -10.655 3.915 14.570 -12.522 0.000 1.000 0.000 -12.522 -1.867 2.048 2.011
5 6.895 -9.413 6.895 16.308 -5.415 0.000 1.000 0.000 -5.415 3.998 10.893 10.891
6 8.905 -9.218 8.905 18.122 -4.532 0.000 1.000 0.000 -4.532 4.686 13.591 13.595
7 11.603 -10.546 11.603 22.149 -5.252 0.000 1.000 0.000 -5.252 5.294 16.897 16.933
8 11.603 -10.546 11.603 22.149 -5.252 0.000 1.000 0.000 -5.252 5.294 16.897 16.934
9 13.712 -10.552 13.712 24.264 -4.742 0.000 1.000 0.000 -4.742 5.810 19.522 19.564
10 15.074 -10.020 15.074 25.094 -3.957 0.000 1.000 0.000 -3.957 6.064 21.138 21.138
11 16.920 -8.704 16.920 25.624 -2.635 0.000 1.000 0.000 -2.635 6.069 22.990 22.996
12 18.869 -8.877 18.869 27.746 -2.285 0.000 1.000 0.000 -2.285 6.592 25.460 25.462
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 3.683
QP_gap : 9.937
Delta_QP_KS: 6.254
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 -10.699 -3.421 7.277 -16.115 0.000 1.000 0.000 -16.115 -5.416 -8.838 -8.842
2 -0.573 -10.672 -0.573 10.098 -14.675 0.000 1.000 0.000 -14.675 -4.003 -4.577 -4.598
3 2.242 -10.190 2.242 12.432 -12.497 0.000 1.000 0.000 -12.497 -2.307 -0.065 -0.133
4 3.596 -10.651 3.596 14.246 -12.720 0.000 1.000 0.000 -12.720 -2.069 1.526 1.502
5 7.279 -9.273 7.279 16.552 -5.088 0.000 1.000 0.000 -5.088 4.185 11.464 11.463
6 10.247 -9.646 10.247 19.893 -4.757 0.000 1.000 0.000 -4.757 4.889 15.136 15.138
7 11.488 -10.359 11.488 21.847 -5.046 0.000 1.000 0.000 -5.046 5.313 16.801 16.864
8 11.780 -10.087 11.780 21.866 -4.665 0.000 1.000 0.000 -4.665 5.422 17.201 17.205
9 15.927 -9.816 15.927 25.744 -3.429 0.000 1.000 0.000 -3.429 6.388 22.315 22.325
10 16.527 -10.118 16.527 26.644 -3.646 0.000 1.000 0.000 -3.646 6.471 22.998 23.013
11 18.177 -10.278 18.177 28.456 -3.471 0.000 1.000 0.000 -3.471 6.807 24.985 24.991
12 18.398 -10.396 18.398 28.794 -3.550 0.000 1.000 0.000 -3.550 6.846 25.244 25.263
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 3.721
QP_gap : 9.893
Delta_QP_KS: 6.173
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 -10.611 -4.104 6.507 -16.322 0.000 1.000 0.000 -16.322 -5.711 -9.815 -9.820
2 0.328 -10.801 0.328 11.129 -14.367 0.000 1.000 0.000 -14.367 -3.566 -3.238 -3.261
3 2.018 -10.037 2.018 12.054 -12.423 0.000 1.000 0.000 -12.423 -2.387 -0.369 -0.440
4 4.488 -10.876 4.488 15.364 -12.563 0.000 1.000 0.000 -12.563 -1.688 2.800 2.777
5 8.209 -9.605 8.209 17.814 -5.120 0.000 1.000 0.000 -5.120 4.485 12.694 12.690
6 10.603 -10.096 10.603 20.699 -4.871 0.000 1.000 0.000 -4.871 5.225 15.828 15.812
7 10.924 -10.206 10.924 21.130 -5.370 0.000 1.000 0.000 -5.370 4.836 15.760 15.828
8 11.813 -9.875 11.813 21.688 -4.352 0.000 1.000 0.000 -4.352 5.523 17.337 17.353
9 12.402 -9.548 12.402 21.950 -4.231 0.000 1.000 0.000 -4.231 5.317 17.719 17.743
10 15.386 -9.897 15.386 25.283 -3.523 0.000 1.000 0.000 -3.523 6.374 21.760 21.778
11 18.308 -9.174 18.308 27.482 -2.764 0.000 1.000 0.000 -2.764 6.410 24.718 24.729
12 19.117 -8.620 19.117 27.736 -2.378 0.000 1.000 0.000 -2.378 6.241 25.358 25.364
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.519
QP_gap : 9.889
Delta_QP_KS: 6.369
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 -10.756 -1.997 8.759 -15.499 0.000 1.000 0.000 -15.499 -4.743 -6.740 -6.749
2 -1.997 -10.756 -1.997 8.759 -15.499 0.000 1.000 0.000 -15.499 -4.743 -6.740 -6.749
3 2.939 -10.534 2.939 13.473 -12.918 0.000 1.000 0.000 -12.918 -2.384 0.555 0.540
4 2.939 -10.534 2.939 13.473 -12.918 0.000 1.000 0.000 -12.918 -2.384 0.555 0.540
5 6.458 -9.062 6.458 15.520 -5.077 0.000 1.000 0.000 -5.077 3.985 10.443 10.436
6 6.458 -9.062 6.458 15.520 -5.077 0.000 1.000 0.000 -5.077 3.985 10.443 10.436
7 15.778 -10.536 15.778 26.314 -3.760 0.000 1.000 0.000 -3.760 6.776 22.554 22.554
8 15.778 -10.536 15.778 26.314 -3.760 0.000 1.000 0.000 -3.760 6.776 22.554 22.554
9 17.074 -10.483 17.074 27.557 -4.019 0.000 1.000 0.000 -4.019 6.464 23.538 23.553
10 17.074 -10.483 17.074 27.557 -4.019 0.000 1.000 0.000 -4.019 6.464 23.538 23.553
11 18.500 -10.234 18.500 28.733 -3.434 0.000 1.000 0.000 -3.434 6.799 25.299 25.312
12 18.500 -10.234 18.500 28.733 -3.434 0.000 1.000 0.000 -3.434 6.799 25.299 25.316
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 8.176
QP_gap : 15.284
Delta_QP_KS: 7.108
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 -10.874 -1.837 9.038 -15.563 0.000 1.000 0.000 -15.563 -4.688 -6.525 -6.534
2 -1.837 -10.874 -1.837 9.038 -15.563 0.000 1.000 0.000 -15.563 -4.688 -6.525 -6.533
3 1.909 -9.965 1.909 11.874 -12.397 0.000 1.000 0.000 -12.397 -2.432 -0.523 -0.594
4 1.909 -9.965 1.909 11.874 -12.397 0.000 1.000 0.000 -12.397 -2.432 -0.523 -0.593
5 10.086 -9.596 10.086 19.682 -4.920 0.000 1.000 0.000 -4.920 4.676 14.762 14.814
6 10.086 -9.596 10.086 19.682 -4.920 0.000 1.000 0.000 -4.920 4.676 14.762 14.816
7 10.742 -10.044 10.742 20.786 -4.736 0.000 1.000 0.000 -4.736 5.308 16.051 16.048
8 10.742 -10.044 10.742 20.786 -4.736 0.000 1.000 0.000 -4.736 5.308 16.051 16.049
9 16.420 -10.561 16.420 26.981 -3.923 0.000 1.000 0.000 -3.923 6.638 23.058 23.071
10 16.420 -10.561 16.420 26.981 -3.923 0.000 1.000 0.000 -3.923 6.638 23.058 23.081
11 18.849 -10.222 18.849 29.071 -3.362 0.000 1.000 0.000 -3.362 6.860 25.709 25.715
12 18.849 -10.222 18.849 29.071 -3.362 0.000 1.000 0.000 -3.362 6.860 25.709 25.725
...
New Fermi energy : 2.756078E-01 Ha , 7.499669E+00 eV
New Exchange energy : -2.048904E+00 Ha , -5.575353E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 8.1782 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 5.8736 [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 : t87o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -6.571 0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -6.241 0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( 6.583 0.000) for band index: 12
. kptgw no: 4; Maximum DeltaE = ( 6.592 0.000) for band index: 12
. kptgw no: 5; Maximum DeltaE = ( 6.846 0.000) for band index: 12
. kptgw no: 6; Maximum DeltaE = ( 6.410 0.000) for band index: 11
. kptgw no: 7; Maximum DeltaE = ( 6.799 0.000) for band index: 11
. kptgw no: 8; Maximum DeltaE = ( 6.860 0.000) for band index: 12
================================================================================
== 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: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
mkfilename : getqps/=0, take file _QPS 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 = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t87o_DS3_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -7.62450957627130E-01
QP Hartree energy [Ha] = 5.98040625969931E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [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:
Hartree-Fock
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 181
number of bands 12
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
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 : 8.178
QP_gap : 8.579
Delta_QP_KS: 0.401
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 -10.405 -12.739 4.423 -17.031 0.000 1.000 0.000 -17.031 0.131 -12.608 -12.608
2 5.850 -11.214 4.562 17.283 -12.884 0.000 1.000 0.000 -12.884 -0.164 4.399 4.398
3 5.850 -11.214 4.563 17.288 -12.889 0.000 1.000 0.000 -12.889 -0.163 4.399 4.399
4 5.850 -11.214 4.563 17.288 -12.889 0.000 1.000 0.000 -12.889 -0.164 4.399 4.399
5 8.371 -10.022 12.741 18.458 -5.480 0.000 1.000 0.000 -5.480 0.238 12.979 12.978
6 8.371 -10.022 12.741 18.458 -5.480 0.000 1.000 0.000 -5.480 0.237 12.978 12.978
7 8.371 -10.022 12.742 18.458 -5.480 0.000 1.000 0.000 -5.480 0.237 12.978 12.979
8 8.966 -10.782 13.921 19.917 -5.644 0.000 1.000 0.000 -5.644 0.353 14.273 14.273
9 13.419 -8.031 18.834 21.318 -2.458 0.000 1.000 0.000 -2.458 0.026 18.860 18.860
10 13.854 -10.001 19.623 23.928 -4.229 0.000 1.000 0.000 -4.229 0.075 19.698 19.698
11 13.854 -10.001 19.625 23.928 -4.228 0.000 1.000 0.000 -4.228 0.075 19.700 19.700
12 16.969 -8.451 23.182 25.340 -2.134 0.000 1.000 0.000 -2.134 0.024 23.206 23.206
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 8.511
QP_gap : 8.876
Delta_QP_KS: 0.365
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 -10.474 -11.599 5.302 -16.776 0.000 1.000 0.000 -16.776 0.125 -11.474 -11.474
2 1.876 -10.593 -0.846 12.720 -13.524 0.000 1.000 0.000 -13.524 0.043 -0.803 -0.809
3 5.070 -10.991 3.566 16.321 -12.869 0.000 1.000 0.000 -12.869 -0.113 3.452 3.448
4 5.070 -10.991 3.566 16.321 -12.868 0.000 1.000 0.000 -12.868 -0.113 3.453 3.449
5 7.732 -10.081 12.077 17.814 -5.485 0.000 1.000 0.000 -5.485 0.252 12.329 12.328
6 9.336 -10.066 14.018 19.421 -5.227 0.000 1.000 0.000 -5.227 0.177 14.194 14.197
7 9.336 -10.066 14.018 19.421 -5.226 0.000 1.000 0.000 -5.226 0.177 14.195 14.198
8 12.525 -10.390 18.131 22.898 -4.628 0.000 1.000 0.000 -4.628 0.139 18.271 18.275
9 13.178 -9.608 18.789 22.812 -3.951 0.000 1.000 0.000 -3.951 0.072 18.861 18.862
10 13.178 -9.608 18.790 22.812 -3.949 0.000 1.000 0.000 -3.949 0.074 18.863 18.864
11 14.552 -8.111 20.248 22.556 -2.287 0.000 1.000 0.000 -2.287 0.021 20.269 20.270
12 17.418 -8.826 23.625 26.328 -2.663 0.000 1.000 0.000 -2.663 0.039 23.664 23.666
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 8.613
QP_gap : 8.976
Delta_QP_KS: 0.363
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 -10.756 -9.395 7.151 -16.440 0.000 1.000 0.000 -16.440 0.107 -9.289 -9.289
2 -1.195 -10.164 -5.420 9.189 -14.491 0.000 1.000 0.000 -14.491 0.119 -5.301 -5.303
3 4.621 -10.966 2.860 15.820 -13.054 0.000 1.000 0.000 -13.054 -0.094 2.766 2.765
4 4.621 -10.966 2.861 15.820 -13.053 0.000 1.000 0.000 -13.053 -0.094 2.767 2.766
5 7.255 -10.073 11.473 17.331 -5.588 0.000 1.000 0.000 -5.588 0.269 11.743 11.742
6 9.185 -9.673 13.880 18.862 -4.825 0.000 1.000 0.000 -4.825 0.157 14.037 14.037
7 9.185 -9.673 13.887 18.893 -4.847 0.000 1.000 0.000 -4.847 0.159 14.046 14.046
8 13.330 -7.980 18.939 21.174 -2.218 0.000 1.000 0.000 -2.218 0.017 18.956 18.956
9 16.708 -10.169 23.204 26.927 -3.661 0.000 1.000 0.000 -3.661 0.061 23.266 23.265
10 16.708 -10.169 23.206 26.927 -3.659 0.000 1.000 0.000 -3.659 0.062 23.268 23.268
11 16.941 -9.739 23.223 26.747 -3.478 0.000 1.000 0.000 -3.478 0.045 23.268 23.273
12 17.163 -9.951 23.753 27.218 -3.386 0.000 1.000 0.000 -3.386 0.079 23.832 23.832
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 8.880
QP_gap : 9.151
Delta_QP_KS: 0.271
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 -10.487 -11.190 5.603 -16.669 0.000 1.000 0.000 -16.669 0.124 -11.067 -11.067
2 2.327 -11.068 -0.257 13.634 -13.883 0.000 1.000 0.000 -13.883 0.007 -0.249 -0.254
3 3.915 -10.655 2.010 14.819 -12.857 0.000 1.000 0.000 -12.857 -0.048 1.962 1.957
4 3.915 -10.655 2.011 14.821 -12.857 0.000 1.000 0.000 -12.857 -0.047 1.964 1.960
5 6.895 -9.413 10.891 16.269 -5.154 0.000 1.000 0.000 -5.154 0.224 11.115 11.115
6 8.905 -9.218 13.595 18.075 -4.329 0.000 1.000 0.000 -4.329 0.151 13.746 13.745
7 11.603 -10.546 16.933 22.188 -5.138 0.000 1.000 0.000 -5.138 0.117 17.050 17.055
8 11.603 -10.546 16.934 22.187 -5.136 0.000 1.000 0.000 -5.136 0.118 17.052 17.056
9 13.712 -10.552 19.564 24.427 -4.701 0.000 1.000 0.000 -4.701 0.163 19.727 19.732
10 15.074 -10.020 21.138 25.168 -3.959 0.000 1.000 0.000 -3.959 0.072 21.210 21.210
11 16.920 -8.704 22.996 25.610 -2.586 0.000 1.000 0.000 -2.586 0.028 23.024 23.025
12 18.869 -8.877 25.462 27.697 -2.199 0.000 1.000 0.000 -2.199 0.036 25.498 25.498
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 9.961
QP_gap : 10.198
Delta_QP_KS: 0.237
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 -10.699 -8.842 7.457 -16.193 0.000 1.000 0.000 -16.193 0.107 -8.736 -8.736
2 -0.573 -10.672 -4.598 10.320 -14.836 0.000 1.000 0.000 -14.836 0.083 -4.516 -4.517
3 2.242 -10.190 -0.133 12.721 -12.821 0.000 1.000 0.000 -12.821 0.033 -0.101 -0.108
4 3.596 -10.651 1.502 14.488 -13.033 0.000 1.000 0.000 -13.033 -0.047 1.456 1.453
5 7.279 -9.273 11.463 16.513 -4.860 0.000 1.000 0.000 -4.860 0.190 11.654 11.654
6 10.247 -9.646 15.138 19.774 -4.563 0.000 1.000 0.000 -4.563 0.073 15.211 15.213
7 11.488 -10.359 16.864 21.933 -4.914 0.000 1.000 0.000 -4.914 0.155 17.019 17.023
8 11.780 -10.087 17.205 21.875 -4.563 0.000 1.000 0.000 -4.563 0.107 17.312 17.313
9 15.927 -9.816 22.325 25.785 -3.384 0.000 1.000 0.000 -3.384 0.076 22.401 22.402
10 16.527 -10.118 23.013 26.711 -3.630 0.000 1.000 0.000 -3.630 0.068 23.081 23.082
11 18.177 -10.278 24.991 28.570 -3.497 0.000 1.000 0.000 -3.497 0.082 25.073 25.074
12 18.398 -10.396 25.263 28.926 -3.558 0.000 1.000 0.000 -3.558 0.105 25.368 25.369
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 9.913
QP_gap : 10.201
Delta_QP_KS: 0.288
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 -10.611 -9.820 6.687 -16.392 0.000 1.000 0.000 -16.392 0.114 -9.705 -9.706
2 0.328 -10.801 -3.261 11.321 -14.517 0.000 1.000 0.000 -14.517 0.065 -3.196 -3.198
3 2.018 -10.037 -0.440 12.355 -12.737 0.000 1.000 0.000 -12.737 0.058 -0.381 -0.388
4 4.488 -10.876 2.777 15.619 -12.937 0.000 1.000 0.000 -12.937 -0.094 2.683 2.680
5 8.209 -9.605 12.690 17.794 -4.911 0.000 1.000 0.000 -4.911 0.194 12.884 12.882
6 10.603 -10.096 15.812 20.970 -5.114 0.000 1.000 0.000 -5.114 0.044 15.856 15.862
7 10.924 -10.206 15.828 20.773 -4.776 0.000 1.000 0.000 -4.776 0.169 15.997 15.997
8 11.813 -9.875 17.353 21.697 -4.193 0.000 1.000 0.000 -4.193 0.151 17.504 17.505
9 12.402 -9.548 17.743 21.913 -4.120 0.000 1.000 0.000 -4.120 0.050 17.793 17.796
10 15.386 -9.897 21.778 25.348 -3.479 0.000 1.000 0.000 -3.479 0.091 21.869 21.870
11 18.308 -9.174 24.729 27.585 -2.806 0.000 1.000 0.000 -2.806 0.050 24.779 24.780
12 19.117 -8.620 25.364 27.736 -2.372 0.000 1.000 0.000 -2.372 0.000 25.364 25.364
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 9.896
QP_gap : 10.126
Delta_QP_KS: 0.229
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 -10.756 -6.749 8.956 -15.612 0.000 1.000 0.000 -15.612 0.093 -6.656 -6.657
2 -1.997 -10.756 -6.749 8.956 -15.612 0.000 1.000 0.000 -15.612 0.093 -6.656 -6.656
3 2.939 -10.534 0.540 13.690 -13.177 0.000 1.000 0.000 -13.177 -0.027 0.513 0.511
4 2.939 -10.534 0.540 13.690 -13.177 0.000 1.000 0.000 -13.177 -0.027 0.513 0.511
5 6.458 -9.062 10.436 15.443 -4.805 0.000 1.000 0.000 -4.805 0.202 10.638 10.638
6 6.458 -9.062 10.436 15.443 -4.805 0.000 1.000 0.000 -4.805 0.202 10.638 10.638
7 15.778 -10.536 22.554 26.432 -3.736 0.000 1.000 0.000 -3.736 0.141 22.695 22.695
8 15.778 -10.536 22.554 26.432 -3.736 0.000 1.000 0.000 -3.736 0.142 22.695 22.695
9 17.074 -10.483 23.553 27.627 -4.036 0.000 1.000 0.000 -4.036 0.039 23.591 23.593
10 17.074 -10.483 23.553 27.627 -4.036 0.000 1.000 0.000 -4.036 0.039 23.591 23.593
11 18.500 -10.234 25.312 28.890 -3.470 0.000 1.000 0.000 -3.470 0.108 25.420 25.422
12 18.500 -10.234 25.316 28.890 -3.467 0.000 1.000 0.000 -3.467 0.108 25.424 25.425
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 15.407
QP_gap : 15.416
Delta_QP_KS: 0.009
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 -10.874 -6.534 9.217 -15.664 0.000 1.000 0.000 -15.664 0.088 -6.446 -6.447
2 -1.837 -10.874 -6.533 9.218 -15.663 0.000 1.000 0.000 -15.663 0.088 -6.445 -6.446
3 1.909 -9.965 -0.594 12.198 -12.751 0.000 1.000 0.000 -12.751 0.041 -0.553 -0.559
4 1.909 -9.965 -0.593 12.199 -12.751 0.000 1.000 0.000 -12.751 0.041 -0.552 -0.559
5 10.086 -9.596 14.814 19.527 -4.664 0.000 1.000 0.000 -4.664 0.050 14.863 14.868
6 10.086 -9.596 14.816 19.528 -4.662 0.000 1.000 0.000 -4.662 0.050 14.866 14.871
7 10.742 -10.044 16.048 20.838 -4.623 0.000 1.000 0.000 -4.623 0.168 16.216 16.215
8 10.742 -10.044 16.049 20.838 -4.620 0.000 1.000 0.000 -4.620 0.168 16.217 16.217
9 16.420 -10.561 23.071 27.078 -3.911 0.000 1.000 0.000 -3.911 0.096 23.167 23.168
10 16.420 -10.561 23.081 27.078 -3.901 0.000 1.000 0.000 -3.901 0.096 23.177 23.178
11 18.849 -10.222 25.715 29.203 -3.397 0.000 1.000 0.000 -3.397 0.091 25.806 25.807
12 18.849 -10.222 25.725 29.203 -3.387 0.000 1.000 0.000 -3.387 0.091 25.816 25.817
...
New Fermi energy : 2.763005E-01 Ha , 7.518519E+00 eV
New Exchange energy : -2.083001E+00 Ha , -5.668134E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 8.5788 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.2383 [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 : t87o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.353 -0.000) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( 0.252 -0.000) for band index: 5
. kptgw no: 3; Maximum DeltaE = ( 0.269 -0.000) for band index: 5
. kptgw no: 4; Maximum DeltaE = ( 0.224 0.000) for band index: 5
. kptgw no: 5; Maximum DeltaE = ( 0.190 -0.000) for band index: 5
. kptgw no: 6; Maximum DeltaE = ( 0.194 0.000) for band index: 5
. kptgw no: 7; Maximum DeltaE = ( 0.202 -0.000) for band index: 6
. kptgw no: 8; Maximum DeltaE = ( 0.168 0.000) for band index: 8
================================================================================
== 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: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR 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)
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 = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t87o_DS4_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029602
r_s = 2.0054
omega_plasma = 16.5966 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -7.54793590868984E-01
QP Hartree energy [Ha] = 6.12150073392427E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5213 [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:
Hartree-Fock
number of plane-waves for SigmaX 89
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 181
number of bands 12
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
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 8.579
QP_gap : 8.713
Delta_QP_KS: 0.134
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 -10.405 -12.608 4.471 -17.036 0.000 1.000 0.000 -17.036 0.043 -12.565 -12.565
2 5.850 -11.214 4.398 17.349 -13.006 0.000 1.000 0.000 -13.006 -0.056 4.343 4.343
3 5.850 -11.214 4.399 17.357 -13.013 0.000 1.000 0.000 -13.013 -0.055 4.344 4.344
4 5.850 -11.214 4.399 17.357 -13.013 0.000 1.000 0.000 -13.013 -0.055 4.344 4.344
5 8.371 -10.022 12.978 18.478 -5.421 0.000 1.000 0.000 -5.421 0.079 13.057 13.057
6 8.371 -10.022 12.978 18.478 -5.420 0.000 1.000 0.000 -5.420 0.079 13.058 13.058
7 8.371 -10.022 12.979 18.478 -5.420 0.000 1.000 0.000 -5.420 0.079 13.058 13.058
8 8.966 -10.782 14.273 19.968 -5.588 0.000 1.000 0.000 -5.588 0.107 14.380 14.380
9 13.419 -8.031 18.860 21.285 -2.419 0.000 1.000 0.000 -2.419 0.006 18.866 18.866
10 13.854 -10.001 19.698 23.949 -4.226 0.000 1.000 0.000 -4.226 0.024 19.723 19.723
11 13.854 -10.001 19.700 23.949 -4.225 0.000 1.000 0.000 -4.225 0.024 19.724 19.724
12 16.969 -8.451 23.206 25.316 -2.102 0.000 1.000 0.000 -2.102 0.008 23.214 23.214
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.250, 0.000, 0.000, ]
spin : 1
KS_gap : 8.879
QP_gap : 8.992
Delta_QP_KS: 0.113
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 -10.474 -11.474 5.352 -16.784 0.000 1.000 0.000 -16.784 0.042 -11.432 -11.432
2 1.876 -10.593 -0.809 12.812 -13.606 0.000 1.000 0.000 -13.606 0.015 -0.794 -0.794
3 5.070 -10.991 3.448 16.412 -13.001 0.000 1.000 0.000 -13.001 -0.036 3.412 3.411
4 5.070 -10.991 3.449 16.412 -13.000 0.000 1.000 0.000 -13.000 -0.036 3.413 3.412
5 7.732 -10.081 12.328 17.806 -5.402 0.000 1.000 0.000 -5.402 0.077 12.405 12.405
6 9.336 -10.066 14.197 19.416 -5.161 0.000 1.000 0.000 -5.161 0.058 14.255 14.255
7 9.336 -10.066 14.198 19.416 -5.161 0.000 1.000 0.000 -5.161 0.058 14.255 14.256
8 12.525 -10.390 18.275 22.864 -4.550 0.000 1.000 0.000 -4.550 0.040 18.315 18.315
9 13.178 -9.608 18.862 22.818 -3.933 0.000 1.000 0.000 -3.933 0.023 18.885 18.885
10 13.178 -9.608 18.864 22.818 -3.930 0.000 1.000 0.000 -3.930 0.023 18.888 18.888
11 14.552 -8.111 20.270 22.549 -2.273 0.000 1.000 0.000 -2.273 0.006 20.276 20.276
12 17.418 -8.826 23.666 26.355 -2.677 0.000 1.000 0.000 -2.677 0.013 23.678 23.678
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 8.976
QP_gap : 9.086
Delta_QP_KS: 0.109
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 -10.756 -9.289 7.205 -16.457 0.000 1.000 0.000 -16.457 0.037 -9.252 -9.252
2 -1.195 -10.164 -5.303 9.263 -14.527 0.000 1.000 0.000 -14.527 0.040 -5.263 -5.263
3 4.621 -10.966 2.765 15.898 -13.161 0.000 1.000 0.000 -13.161 -0.028 2.737 2.736
4 4.621 -10.966 2.766 15.898 -13.160 0.000 1.000 0.000 -13.160 -0.028 2.738 2.737
5 7.255 -10.073 11.742 17.325 -5.502 0.000 1.000 0.000 -5.502 0.081 11.823 11.823
6 9.185 -9.673 14.037 18.866 -4.778 0.000 1.000 0.000 -4.778 0.051 14.088 14.088
7 9.185 -9.673 14.046 18.903 -4.805 0.000 1.000 0.000 -4.805 0.052 14.098 14.098
8 13.330 -7.980 18.956 21.134 -2.175 0.000 1.000 0.000 -2.175 0.004 18.960 18.960
9 16.708 -10.169 23.265 26.858 -3.578 0.000 1.000 0.000 -3.578 0.015 23.281 23.280
10 16.708 -10.169 23.268 26.924 -3.638 0.000 1.000 0.000 -3.638 0.018 23.286 23.286
11 16.941 -9.739 23.273 26.853 -3.564 0.000 1.000 0.000 -3.564 0.015 23.288 23.290
12 17.163 -9.951 23.832 27.245 -3.389 0.000 1.000 0.000 -3.389 0.024 23.856 23.856
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 9.155
QP_gap : 9.238
Delta_QP_KS: 0.083
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 -10.487 -11.067 5.653 -16.679 0.000 1.000 0.000 -16.679 0.041 -11.025 -11.025
2 2.327 -11.068 -0.254 13.719 -13.972 0.000 1.000 0.000 -13.972 0.001 -0.253 -0.254
3 3.915 -10.655 1.957 14.911 -12.967 0.000 1.000 0.000 -12.967 -0.013 1.944 1.944
4 3.915 -10.655 1.960 14.914 -12.967 0.000 1.000 0.000 -12.967 -0.013 1.947 1.947
5 6.895 -9.413 11.115 16.256 -5.071 0.000 1.000 0.000 -5.071 0.071 11.185 11.185
6 8.905 -9.218 13.745 18.051 -4.261 0.000 1.000 0.000 -4.261 0.045 13.790 13.790
7 11.603 -10.546 17.055 22.182 -5.092 0.000 1.000 0.000 -5.092 0.036 17.090 17.091
8 11.603 -10.546 17.056 22.182 -5.090 0.000 1.000 0.000 -5.090 0.036 17.092 17.092
9 13.712 -10.552 19.732 24.473 -4.692 0.000 1.000 0.000 -4.692 0.049 19.782 19.782
10 15.074 -10.020 21.210 25.190 -3.958 0.000 1.000 0.000 -3.958 0.023 21.233 21.233
11 16.920 -8.704 23.025 25.611 -2.577 0.000 1.000 0.000 -2.577 0.009 23.033 23.033
12 18.869 -8.877 25.498 27.682 -2.172 0.000 1.000 0.000 -2.172 0.012 25.510 25.510
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.250, 0.000, ]
spin : 1
KS_gap : 10.201
QP_gap : 10.270
Delta_QP_KS: 0.069
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 -10.699 -8.736 7.512 -16.211 0.000 1.000 0.000 -16.211 0.037 -8.699 -8.699
2 -0.573 -10.672 -4.517 10.390 -14.879 0.000 1.000 0.000 -14.879 0.028 -4.489 -4.489
3 2.242 -10.190 -0.108 12.835 -12.929 0.000 1.000 0.000 -12.929 0.013 -0.094 -0.095
4 3.596 -10.651 1.453 14.573 -13.132 0.000 1.000 0.000 -13.132 -0.011 1.441 1.441
5 7.279 -9.273 11.654 16.493 -4.781 0.000 1.000 0.000 -4.781 0.058 11.712 11.712
6 10.247 -9.646 15.213 19.733 -4.501 0.000 1.000 0.000 -4.501 0.018 15.232 15.232
7 11.488 -10.359 17.023 21.946 -4.874 0.000 1.000 0.000 -4.874 0.049 17.072 17.073
8 11.780 -10.087 17.313 21.875 -4.529 0.000 1.000 0.000 -4.529 0.033 17.346 17.346
9 15.927 -9.816 22.402 25.798 -3.373 0.000 1.000 0.000 -3.373 0.023 22.425 22.425
10 16.527 -10.118 23.082 26.726 -3.625 0.000 1.000 0.000 -3.625 0.020 23.102 23.102
11 18.177 -10.278 25.074 28.599 -3.500 0.000 1.000 0.000 -3.500 0.025 25.098 25.098
12 18.398 -10.396 25.369 28.962 -3.561 0.000 1.000 0.000 -3.561 0.031 25.400 25.400
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 10.202
QP_gap : 10.291
Delta_QP_KS: 0.088
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 -10.611 -9.706 6.737 -16.404 0.000 1.000 0.000 -16.404 0.039 -9.667 -9.667
2 0.328 -10.801 -3.198 11.382 -14.558 0.000 1.000 0.000 -14.558 0.022 -3.176 -3.176
3 2.018 -10.037 -0.388 12.473 -12.840 0.000 1.000 0.000 -12.840 0.022 -0.367 -0.367
4 4.488 -10.876 2.680 15.706 -13.055 0.000 1.000 0.000 -13.055 -0.029 2.651 2.651
5 8.209 -9.605 12.882 17.776 -4.834 0.000 1.000 0.000 -4.834 0.060 12.942 12.942
6 10.603 -10.096 15.862 20.906 -5.035 0.000 1.000 0.000 -5.035 0.008 15.871 15.871
7 10.924 -10.206 15.997 20.794 -4.742 0.000 1.000 0.000 -4.742 0.055 16.052 16.052
8 11.813 -9.875 17.505 21.708 -4.156 0.000 1.000 0.000 -4.156 0.047 17.552 17.552
9 12.402 -9.548 17.796 21.892 -4.082 0.000 1.000 0.000 -4.082 0.015 17.810 17.811
10 15.386 -9.897 21.870 25.367 -3.469 0.000 1.000 0.000 -3.469 0.028 21.898 21.898
11 18.308 -9.174 24.780 27.615 -2.820 0.000 1.000 0.000 -2.820 0.015 24.795 24.796
12 19.117 -8.620 25.364 27.729 -2.365 0.000 1.000 0.000 -2.365 -0.000 25.364 25.364
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 10.127
QP_gap : 10.191
Delta_QP_KS: 0.065
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 -10.756 -6.657 9.019 -15.644 0.000 1.000 0.000 -15.644 0.032 -6.625 -6.625
2 -1.997 -10.756 -6.656 9.019 -15.644 0.000 1.000 0.000 -15.644 0.032 -6.625 -6.625
3 2.939 -10.534 0.511 13.766 -13.259 0.000 1.000 0.000 -13.259 -0.004 0.507 0.507
4 2.939 -10.534 0.511 13.766 -13.259 0.000 1.000 0.000 -13.259 -0.004 0.507 0.507
5 6.458 -9.062 10.638 15.420 -4.722 0.000 1.000 0.000 -4.722 0.060 10.698 10.698
6 6.458 -9.062 10.638 15.420 -4.722 0.000 1.000 0.000 -4.722 0.060 10.698 10.698
7 15.778 -10.536 22.695 26.466 -3.728 0.000 1.000 0.000 -3.728 0.043 22.738 22.738
8 15.778 -10.536 22.695 26.466 -3.727 0.000 1.000 0.000 -3.727 0.043 22.739 22.739
9 17.074 -10.483 23.593 27.639 -4.037 0.000 1.000 0.000 -4.037 0.009 23.602 23.602
10 17.074 -10.483 23.593 27.639 -4.037 0.000 1.000 0.000 -4.037 0.009 23.602 23.602
11 18.500 -10.234 25.422 28.933 -3.480 0.000 1.000 0.000 -3.480 0.032 25.453 25.454
12 18.500 -10.234 25.425 28.933 -3.477 0.000 1.000 0.000 -3.477 0.032 25.457 25.457
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 15.427
QP_gap : 15.422
Delta_QP_KS: -0.005
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 -10.874 -6.447 9.274 -15.690 0.000 1.000 0.000 -15.690 0.031 -6.416 -6.416
2 -1.837 -10.874 -6.446 9.274 -15.690 0.000 1.000 0.000 -15.690 0.031 -6.416 -6.416
3 1.909 -9.965 -0.559 12.318 -12.860 0.000 1.000 0.000 -12.860 0.017 -0.542 -0.543
4 1.909 -9.965 -0.559 12.318 -12.860 0.000 1.000 0.000 -12.860 0.017 -0.542 -0.542
5 10.086 -9.596 14.868 19.464 -4.584 0.000 1.000 0.000 -4.584 0.011 14.880 14.880
6 10.086 -9.596 14.871 19.465 -4.582 0.000 1.000 0.000 -4.582 0.012 14.883 14.883
7 10.742 -10.044 16.215 20.855 -4.587 0.000 1.000 0.000 -4.587 0.053 16.268 16.268
8 10.742 -10.044 16.217 20.855 -4.585 0.000 1.000 0.000 -4.585 0.053 16.270 16.270
9 16.420 -10.561 23.168 27.102 -3.906 0.000 1.000 0.000 -3.906 0.028 23.197 23.197
10 16.420 -10.561 23.178 27.103 -3.896 0.000 1.000 0.000 -3.896 0.028 23.206 23.207
11 18.849 -10.222 25.807 29.238 -3.404 0.000 1.000 0.000 -3.404 0.027 25.834 25.834
12 18.849 -10.222 25.817 29.239 -3.395 0.000 1.000 0.000 -3.395 0.027 25.844 25.844
...
New Fermi energy : 2.763915E-01 Ha , 7.520995E+00 eV
New Exchange energy : -2.093484E+00 Ha , -5.696659E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 8.7131 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.3541 [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 : t87o_DS5_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.107 -0.000) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( 0.077 -0.000) for band index: 5
. kptgw no: 3; Maximum DeltaE = ( 0.081 -0.000) for band index: 5
. kptgw no: 4; Maximum DeltaE = ( 0.071 -0.000) for band index: 5
. kptgw no: 5; Maximum DeltaE = ( 0.058 -0.000) for band index: 5
. kptgw no: 6; Maximum DeltaE = ( 0.060 -0.000) for band index: 5
. kptgw no: 7; Maximum DeltaE = ( 0.060 -0.000) for band index: 6
. kptgw no: 8; Maximum DeltaE = ( 0.053 0.000) for band index: 8
== 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 0
awtr3 1
awtr4 1
awtr5 1
bdgw 1 12 1 12 1 12 1 12
1 12 1 12 1 12 1 12
ecut 6.00000000E+00 Hartree
ecuteps 5.62214883E-01 Hartree
ecutsigx 3.56069426E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
enunit 2
etotal1 -8.8581701421E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 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
- fftalg 512
getqps1 0
getqps2 0
getqps3 -1
getqps4 -1
getqps5 -1
getscr1 0
getscr2 0
getscr3 2
getscr4 2
getscr5 2
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gwcalctyp1 0
gwcalctyp2 25
gwcalctyp3 25
gwcalctyp4 25
gwcalctyp5 25
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 3
gw_icutcoul5 3
istwfk 1 0 1 0 0 0 1 0
ixc_sigma 40
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
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
kptns_hf3 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
kptns_hf4 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
kptns_hf5 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.
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem 8
natom 2
nband1 35
nband2 5
nband3 12
nband4 12
nband5 12
nbandhf 4
nbdbuf 5
ndtset 5
ngfft 18 18 18
nkpt 8
nkptgw 8
nkpthf 64
npweps1 0
npweps2 9
npweps3 9
npweps4 9
npweps5 9
npwsigx1 0
npwsigx2 89
npwsigx3 89
npwsigx4 89
npwsigx5 89
npwwfn1 0
npwwfn2 181
npwwfn3 181
npwwfn4 181
npwwfn5 181
nstep 100
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
strten1 9.9171634471E-05 9.9171634471E-05 9.9171634471E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 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
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
usefock1 0
usefock2 0
usefock3 1
usefock4 1
usefock5 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
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= 4.3 wall= 4.4
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.3 wall= 4.4
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