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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t41/t41.abi
- output file -> t41.abo
- root for input files -> t41i
- root for output files -> t41o
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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 19
mpw = 169 nfft = 4096 nkpt = 19
================================================================================
P This job should need less than 2.236 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.394 Mbytes ; DEN or POT disk file : 0.033 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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 19
mpw = 150 nfft = 4096 nkpt = 19
================================================================================
P This job should need less than 2.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.350 Mbytes ; DEN or POT disk file : 0.033 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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 19
mpw = 150 nfft = 4096 nkpt = 19
================================================================================
P This job should need less than 2.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.350 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 19
mpw = 150 nfft = 4096 nkpt = 19
================================================================================
P This job should need less than 2.198 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.350 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
bdgw 1 8
diemac 1.20000000E+01
ecut1 1.20000000E+01 Hartree
ecut2 1.15000000E+01 Hartree
ecut3 1.15000000E+01 Hartree
ecut4 1.15000000E+01 Hartree
ecutsigx 1.15000000E+01 Hartree
ecutwfn 1.15000000E+01 Hartree
enunit 1
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 15
gwcalctyp3 15
gwcalctyp4 15
istwfk 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
ixc_sigma1 1
ixc_sigma2 -428
ixc_sigma3 -406
ixc_sigma4 -402
jdtset 1 2 3 4
kpt -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
kptns_hf3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
kptns_hf4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.69626124E+01
P mkmem 19
natom 2
nband 8
nbandhf 4
ndtset 4
ngfft 16 16 16
nkpt 19
nkptgw 1
nkpthf 256
npwsigx1 0
npwsigx2 137
npwsigx3 137
npwsigx4 137
npwwfn1 0
npwwfn2 137
npwwfn3 137
npwwfn4 137
nstep 250
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-10
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 19, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 169, }
cutoff_energies: {ecut: 12.0, 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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 151.996 151.959
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 250, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.919417260526 -1.192E+01 2.335E-02 7.522E+00
ETOT 2 -11.928629543974 -9.212E-03 2.455E-04 2.972E-02
ETOT 3 -11.928647772245 -1.823E-05 1.167E-05 7.880E-04
ETOT 4 -11.928648087210 -3.150E-07 1.742E-06 8.698E-07
ETOT 5 -11.928648087581 -3.703E-10 8.301E-08 7.092E-10
ETOT 6 -11.928648087581 -3.375E-13 1.259E-08 4.704E-13
At SCF step 6 vres2 = 4.70E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.65049667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.65049667E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.65049667E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: -3.375E-13, res2: 4.704E-13, residm: 1.259E-08, diffor: null, }
etotal : -1.19286481E+01
entropy : 0.00000000E+00
fermie : 4.75943539E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.65049667E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.65049667E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.65049667E-03, ]
pressure_GPa: -1.0740E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79627474
2 2.00000 4.79627474
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 85.942E-12; max= 12.588E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174999627579 0.89174999627579 0.89174999627579
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t41o_DS1_EIG
Fermi (or HOMO) energy (eV) = 12.95108 Average Vxc (eV)= -13.73907
Eigenvalues ( eV ) for nkpt= 19 k points:
kpt# 1, nband= 8, wtk= 0.02344, kpt= -0.1250 -0.1250 0.0000 (reduced coord)
-8.37112 11.24733 11.24733 11.72011 18.16431 20.83144 20.83144 25.87565
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 : 7.90757594059971E+00
hartree : 9.12620399800157E-01
xc : -4.30515893499945E+00
Ewald energy : -1.27864121744519E+01
psp_core : 1.93481650847052E-01
local_psp : -5.24205111134754E+00
non_local_psp : 1.39129614197111E+00
total_energy : -1.19286480875809E+01
total_energy_eV : -3.24595022042017E+02
band_energy : 1.13818376545443E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.65049667E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.65049667E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.65049667E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0740E+02 GPa]
- sigma(1 1)= 1.07401302E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.07401302E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.07401302E+02 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: 19, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 15, }
...
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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
COMMENT: In a self-consistent GW run, the QP corrections should be calculated for all the k-points of the KSS file
but nkptgw= 1 and WFK nkpt= 19
Assuming expert user. Execution will continue.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t41i_DS2_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9984
QP Band energy [Ha] = 1.13818376545443E+00
QP Hartree energy [Ha] = 9.10345267929666E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5677 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.8643 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
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 only
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.568
QP_gap : 6.993
Delta_QP_KS: 1.425
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.965 -14.862 -8.965 -5.986 -5.587 0.000 1.000 0.000 -5.587 -2.608 -11.573 -11.573
2 12.951 -16.721 12.951 16.271 -3.999 0.000 1.000 0.000 -3.999 -0.680 12.272 12.272
3 12.951 -16.721 12.951 16.271 -3.999 0.000 1.000 0.000 -3.999 -0.680 12.272 12.272
4 12.951 -16.721 12.951 16.271 -3.999 0.000 1.000 0.000 -3.999 -0.680 12.272 12.272
5 18.519 -15.483 18.519 21.578 -2.314 0.000 1.000 0.000 -2.314 0.745 19.264 19.264
6 18.519 -15.483 18.519 21.578 -2.314 0.000 1.000 0.000 -2.314 0.745 19.264 19.264
7 18.519 -15.483 18.519 21.578 -2.314 0.000 1.000 0.000 -2.314 0.745 19.264 19.264
8 25.707 -16.231 25.707 28.976 -2.027 0.000 1.000 0.000 -2.027 1.243 26.950 26.950
...
writing QP data on file : t41o_DS2_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.608 0.000) for band index: 1
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 19, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 15, }
...
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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
COMMENT: In a self-consistent GW run, the QP corrections should be calculated for all the k-points of the KSS file
but nkptgw= 1 and WFK nkpt= 19
Assuming expert user. Execution will continue.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t41i_DS3_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9984
QP Band energy [Ha] = 1.13818376545443E+00
QP Hartree energy [Ha] = 9.10345267929666E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5677 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.8643 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
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 only
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.568
QP_gap : 7.728
Delta_QP_KS: 2.161
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.965 -14.862 -8.965 -5.620 -6.427 0.000 1.000 0.000 -6.427 -3.082 -12.047 -12.047
2 12.951 -16.721 12.951 16.681 -4.791 0.000 1.000 0.000 -4.791 -1.061 11.890 11.890
3 12.951 -16.721 12.951 16.681 -4.791 0.000 1.000 0.000 -4.791 -1.061 11.890 11.890
4 12.951 -16.721 12.951 16.681 -4.791 0.000 1.000 0.000 -4.791 -1.061 11.890 11.890
5 18.519 -15.483 18.519 21.970 -2.352 0.000 1.000 0.000 -2.352 1.100 19.619 19.619
6 18.519 -15.483 18.519 21.970 -2.352 0.000 1.000 0.000 -2.352 1.100 19.619 19.619
7 18.519 -15.483 18.519 21.970 -2.352 0.000 1.000 0.000 -2.352 1.100 19.619 19.619
8 25.707 -16.231 25.707 29.375 -2.039 0.000 1.000 0.000 -2.039 1.630 27.336 27.336
...
writing QP data on file : t41o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -3.082 0.000) for band index: 1
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 19, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 15, }
...
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)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
COMMENT: In a self-consistent GW run, the QP corrections should be calculated for all the k-points of the KSS file
but nkptgw= 1 and WFK nkpt= 19
Assuming expert user. Execution will continue.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t41i_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9984; Expected = 8.0000
average of density, n = 0.104461
r_s = 1.3172
omega_plasma = 31.1769 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9984
QP Band energy [Ha] = 1.13818376545443E+00
QP Hartree energy [Ha] = 9.10345267929666E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5677 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.8643 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 8
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
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 only
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.568
QP_gap : 7.496
Delta_QP_KS: 1.928
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.965 -14.862 -8.965 -6.002 -5.142 0.000 1.000 0.000 -5.142 -2.179 -11.144 -11.144
2 12.951 -16.721 12.951 15.883 -3.833 0.000 1.000 0.000 -3.833 -0.901 12.051 12.051
3 12.951 -16.721 12.951 15.883 -3.833 0.000 1.000 0.000 -3.833 -0.901 12.051 12.051
4 12.951 -16.721 12.951 15.883 -3.833 0.000 1.000 0.000 -3.833 -0.901 12.051 12.051
5 18.519 -15.483 18.519 21.428 -1.881 0.000 1.000 0.000 -1.881 1.028 19.546 19.546
6 18.519 -15.483 18.519 21.428 -1.881 0.000 1.000 0.000 -1.881 1.028 19.546 19.546
7 18.519 -15.483 18.519 21.428 -1.881 0.000 1.000 0.000 -1.881 1.028 19.546 19.546
8 25.707 -16.231 25.707 28.753 -1.631 0.000 1.000 0.000 -1.631 1.416 27.123 27.123
...
writing QP data on file : t41o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.179 0.000) for band index: 1
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
bdgw 1 8
diemac 1.20000000E+01
ecut1 1.20000000E+01 Hartree
ecut2 1.15000000E+01 Hartree
ecut3 1.15000000E+01 Hartree
ecut4 1.15000000E+01 Hartree
ecutsigx 1.15000000E+01 Hartree
ecutwfn 1.15000000E+01 Hartree
enunit 1
etotal1 -1.1928648088E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 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
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp1 0
gwcalctyp2 15
gwcalctyp3 15
gwcalctyp4 15
istwfk 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
ixc_sigma1 1
ixc_sigma2 -428
ixc_sigma3 -406
ixc_sigma4 -402
jdtset 1 2 3 4
kpt -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
kptns_hf3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
kptns_hf4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-3.75000000E-01 -2.50000000E-01 1.25000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.25000000E-01 -2.50000000E-01 3.75000000E-01
3.75000000E-01 -1.25000000E-01 0.00000000E+00
5.00000000E-01 -1.25000000E-01 1.25000000E-01
-3.75000000E-01 -1.25000000E-01 2.50000000E-01
-2.50000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-1.25000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-1.25000000E-01 5.00000000E-01 3.75000000E-01
3.75000000E-01 -3.75000000E-01 0.00000000E+00
5.00000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 2.50000000E-01
-2.50000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
3.75000000E-01 -2.50000000E-01 1.25000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-3.75000000E-01 -2.50000000E-01 3.75000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
-1.25000000E-01 -2.50000000E-01 -3.75000000E-01
1.25000000E-01 -1.25000000E-01 0.00000000E+00
2.50000000E-01 -1.25000000E-01 1.25000000E-01
3.75000000E-01 -1.25000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 3.75000000E-01
-3.75000000E-01 -1.25000000E-01 5.00000000E-01
-2.50000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 -1.25000000E-01 -2.50000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.69626124E+01
P mkmem 19
natom 2
nband 8
nbandhf 4
ndtset 4
ngfft 16 16 16
nkpt 19
nkptgw 1
nkpthf 256
npwsigx1 0
npwsigx2 137
npwsigx3 137
npwsigx4 137
npwwfn1 0
npwwfn2 137
npwwfn3 137
npwwfn4 137
nstep 250
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
strten1 3.6504966721E-03 3.6504966721E-03 3.6504966721E-03
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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-10
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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= 2.5 wall= 2.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.5 wall= 2.6
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