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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_t45/t45.abi
- output file -> t45.abo
- root for input files -> t45i
- root for output files -> t45o
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 = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.586 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.120 Mbytes ; DEN or POT disk file : 0.028 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 = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 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 = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 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 = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 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 = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 7 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.586 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.120 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 8 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 9 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 10 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 13 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 70 nfft = 1728 nkpt = 6
================================================================================
P This job should need less than 1.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.092 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut1 8.00000000E+00 Hartree
ecut2 6.95097571E+00 Hartree
ecut3 6.95097571E+00 Hartree
ecut4 6.95097571E+00 Hartree
ecut5 6.95097571E+00 Hartree
ecut6 6.95097571E+00 Hartree
ecut7 8.00000000E+00 Hartree
ecut8 6.95097571E+00 Hartree
ecut9 6.95097571E+00 Hartree
ecut10 6.95097571E+00 Hartree
ecut11 6.95097571E+00 Hartree
ecut12 6.95097571E+00 Hartree
ecut13 6.95097571E+00 Hartree
ecuteps 1.73774393E+00 Hartree
ecutsigx 6.95097571E+00 Hartree
ecutwfn 6.95097571E+00 Hartree
enunit 1
- fftalg 512
getqps1 -1
getqps2 -1
getqps3 -1
getqps4 -1
getqps5 -1
getqps6 -1
getqps7 -1
getqps8 -1
getqps9 -1
getqps10 6
getqps11 6
getqps12 0
getqps13 0
getscr1 0
getscr2 0
getscr3 0
getscr4 0
getscr5 0
getscr6 0
getscr7 0
getscr8 0
getscr9 -1
getscr10 0
getscr11 -1
getscr12 0
getscr13 -1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
getwfk10 1
getwfk11 1
getwfk12 7
getwfk13 7
gwcalctyp1 25
gwcalctyp2 25
gwcalctyp3 25
gwcalctyp4 25
gwcalctyp5 25
gwcalctyp6 25
gwcalctyp7 25
gwcalctyp8 0
gwcalctyp9 0
gwcalctyp10 20
gwcalctyp11 20
gwcalctyp12 20
gwcalctyp13 0
gw_qprange1 -14
gw_qprange2 -14
gw_qprange3 -14
gw_qprange4 -14
gw_qprange5 -14
gw_qprange6 -14
gw_qprange7 -14
gw_qprange8 -14
gw_qprange9 0
gw_qprange10 -14
gw_qprange11 -14
gw_qprange12 -14
gw_qprange13 0
istwfk 0 0 1 0 1 1
ixc1 0
ixc2 0
ixc3 0
ixc4 0
ixc5 0
ixc6 0
ixc7 -428
ixc8 0
ixc9 0
ixc10 0
ixc11 0
ixc12 0
ixc13 -428
ixc_sigma -428
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf3 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf4 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf5 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf6 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf7 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf13 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 14
nbandhf 4
ndtset 13
ngfft1 15 15 15
ngfft2 12 12 12
ngfft3 12 12 12
ngfft4 12 12 12
ngfft5 12 12 12
ngfft6 12 12 12
ngfft7 15 15 15
ngfft8 12 12 12
ngfft9 12 12 12
ngfft10 12 12 12
ngfft11 12 12 12
ngfft12 12 12 12
ngfft13 12 12 12
nkpt 6
nkpthf 32
npweps1 0
npweps2 15
npweps3 15
npweps4 15
npweps5 15
npweps6 15
npweps7 0
npweps8 15
npweps9 15
npweps10 15
npweps11 15
npweps12 15
npweps13 15
npwsigx1 0
npwsigx2 65
npwsigx3 65
npwsigx4 65
npwsigx5 65
npwsigx6 65
npwsigx7 0
npwsigx8 65
npwsigx9 65
npwsigx10 65
npwsigx11 65
npwsigx12 65
npwsigx13 65
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
npwwfn5 65
npwwfn6 65
npwwfn7 0
npwwfn8 65
npwwfn9 65
npwwfn10 65
npwwfn11 65
npwwfn12 65
npwwfn13 65
nstep 250
nsym 48
ntypat 1
occ 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
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
optdriver5 4
optdriver6 4
optdriver7 0
optdriver8 3
optdriver9 4
optdriver10 3
optdriver11 4
optdriver12 3
optdriver13 4
prtvol 2
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-15
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
usefock5 1
usefock6 1
usefock7 1
usefock8 0
usefock9 0
usefock10 0
usefock11 0
usefock12 0
usefock13 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, 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:
No xc applied (usually for testing) - ixc=0
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= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.31865
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= 10.752291 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/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
2.14872574E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 14 bands with npw= 84 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 79 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 92 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 84 for ikpt= 4 by node 0
P newkpt: treating 14 bands with npw= 76 for ikpt= 5 by node 0
P newkpt: treating 14 bands with npw= 65 for ikpt= 6 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 81.281 81.110
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 250, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.5665461621856 -7.567E+00 5.269E-03 2.809E+00
ETOT 2 -7.5685202014419 -1.974E-03 6.329E-04 1.488E-02
ETOT 3 -7.5685327113569 -1.251E-05 4.127E-05 4.552E-04
ETOT 4 -7.5685331238735 -4.125E-07 1.145E-05 3.675E-07
ETOT 5 -7.5685331241585 -2.850E-10 6.617E-07 7.353E-11
ETOT 6 -7.5685331241585 1.599E-14 1.886E-07 1.282E-14
ETOT 7 -7.5685331241585 -7.461E-14 1.085E-08 5.037E-17
At SCF step 7 vres2 = 5.04E-17 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.32693960E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.32693960E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.32693960E-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: -7.461E-14, res2: 5.037E-17, residm: 1.085E-08, diffor: null, }
etotal : -7.56853312E+00
entropy : 0.00000000E+00
fermie : 1.17250300E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.32693960E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.32693960E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -7.32693960E-03, ]
pressure_GPa: 2.1557E+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 4.62599187
2 2.00000 4.68226007
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.090E-11; max= 10.855E-09
-0.2500 -0.2500 0.0000 1 1.22957E-18 kpt; spin; max resid(k); each band:
1.23E-18 1.94E-19 3.14E-19 3.14E-19 5.19E-19 1.20E-18 2.66E-19 2.66E-19
6.72E-19 1.01E-18 8.66E-21 1.56E-19 1.56E-19 6.66E-19
-0.2500 0.2500 0.0000 1 1.65916E-13 kpt; spin; max resid(k); each band:
1.23E-18 4.41E-19 9.85E-19 2.97E-19 8.85E-19 5.30E-24 9.12E-19 1.01E-18
2.97E-19 7.67E-19 1.27E-18 6.80E-19 5.44E-19 1.66E-13
0.5000 0.5000 0.0000 1 9.84434E-19 kpt; spin; max resid(k); each band:
5.65E-19 5.65E-19 9.63E-19 9.63E-19 9.84E-19 9.84E-19 4.27E-21 4.27E-21
8.18E-19 8.18E-19 9.65E-19 9.65E-19 6.13E-22 5.07E-22
-0.2500 0.5000 0.2500 1 1.08548E-08 kpt; spin; max resid(k); each band:
3.11E-19 3.11E-19 1.06E-18 1.06E-18 1.36E-18 1.36E-18 4.83E-19 4.83E-19
5.04E-19 5.04E-19 6.02E-19 6.02E-19 2.66E-09 1.09E-08
0.5000 0.0000 0.0000 1 1.31594E-18 kpt; spin; max resid(k); each band:
4.64E-19 1.32E-18 3.89E-19 3.89E-19 7.67E-19 3.08E-19 3.08E-19 5.92E-19
1.09E-18 4.95E-19 3.08E-19 3.08E-19 4.06E-19 4.02E-19
0.0000 0.0000 0.0000 1 1.39843E-18 kpt; spin; max resid(k); each band:
1.40E-18 9.60E-20 9.60E-20 9.60E-20 2.43E-22 2.43E-22 2.43E-22 8.31E-24
1.40E-18 9.53E-20 9.53E-20 9.53E-20 1.48E-23 8.09E-23
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 t45o_DS1_EIG
Fermi (or HOMO) energy (eV) = 31.90543 Average Vxc (eV)= 0.00000
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 14, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
8.15565 24.85127 25.41045 25.41045 32.31817 36.63269 43.16626 43.16626
47.94015 50.97048 56.98410 58.98954 58.98954 61.14651
kpt# 2, nband= 14, wtk= 0.37500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
10.62421 19.89311 21.09029 27.41607 35.72728 40.75841 42.13013 42.39954
47.52729 49.74648 55.13619 59.19376 63.10602 68.98879
kpt# 3, nband= 14, wtk= 0.09375, kpt= 0.5000 0.5000 0.0000 (reduced coord)
15.13888 15.13888 22.87704 22.87704 31.23462 31.23462 49.61843 49.61843
52.97487 52.97487 60.11135 60.11135 65.76943 65.76943
kpt# 4, nband= 14, wtk= 0.18750, kpt= -0.2500 0.5000 0.2500 (reduced coord)
16.31430 16.31430 20.02299 20.02299 39.07017 39.07017 41.44223 41.44223
53.22302 53.22302 59.11080 59.11080 70.02655 70.02655
kpt# 5, nband= 14, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
12.05975 14.37117 28.04547 28.04547 35.96610 37.99957 37.99957 43.12314
50.93569 54.01389 55.22028 55.22028 61.66015 61.66015
kpt# 6, nband= 14, wtk= 0.03125, kpt= 0.0000 0.0000 0.0000 (reduced coord)
5.67803 31.90543 31.90543 31.90543 35.81330 35.81330 35.81330 40.40647
44.29632 53.65244 53.65244 53.65244 54.14773 54.14773
Total charge density [el/Bohr^3]
) Maximum= 2.4497E-01 at reduced coord. 0.1333 0.1333 0.6000
)Next maximum= 2.4497E-01 at reduced coord. 0.1333 0.6000 0.1333
) Minimum= 2.2325E-02 at reduced coord. 0.7333 0.7333 0.7333
)Next minimum= 2.2325E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.96173081865567E+00
hartree : 6.59932085057638E-01
xc : 0.00000000000000E+00
Ewald energy : -1.27864121744519E+01
psp_core : 2.80630615587074E-02
local_psp : -4.00439168456158E+00
non_local_psp : 1.57254476958293E+00
total_energy : -7.56853312415853E+00
total_energy_eV : -2.05950260098603E+02
band_energy : 5.84974807324812E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.32693960E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.32693960E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.32693960E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.1557E+02 GPa]
- sigma(1 1)= -2.15565969E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.15565969E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.15565969E+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: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, 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 : getqps/=0, take file _QPS from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS1_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9800
QP Band energy [Ha] = 5.84974807324813E+00
QP Hartree energy [Ha] = 6.43714189171844E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
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: 2, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 6.908
QP_gap : 9.861
Delta_QP_KS: 2.953
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 8.156 0.000 8.156 -3.675 -5.493 0.000 1.000 0.000 -5.493 -17.324 -9.169 -9.350
2 24.851 0.000 24.851 12.022 -4.397 0.000 1.000 0.000 -4.397 -17.227 7.625 7.603
3 25.410 0.000 25.410 13.081 -4.059 0.000 1.000 0.000 -4.059 -16.388 9.022 8.954
4 25.410 0.000 25.410 13.081 -4.058 0.000 1.000 0.000 -4.058 -16.388 9.023 8.955
5 32.318 0.000 32.318 21.015 -2.131 0.000 1.000 0.000 -2.131 -13.434 18.884 18.858
6 36.633 0.000 36.633 26.133 -1.625 0.000 1.000 0.000 -1.625 -12.125 24.508 24.198
7 43.166 0.000 43.166 30.633 -1.926 0.000 1.000 0.000 -1.926 -14.459 28.707 28.737
8 43.166 0.000 43.166 30.633 -1.926 0.000 1.000 0.000 -1.926 -14.459 28.707 28.737
9 47.940 0.000 47.940 35.956 -1.548 0.000 1.000 0.000 -1.548 -13.532 34.408 34.646
10 50.970 0.000 50.970 39.977 -1.124 0.000 1.000 0.000 -1.124 -12.118 38.852 39.060
11 56.984 0.000 56.984 45.678 -1.414 0.000 1.000 0.000 -1.414 -12.719 44.265 44.265
12 58.990 0.000 58.990 49.127 -0.819 0.000 1.000 0.000 -0.819 -10.681 48.308 48.346
13 58.990 0.000 58.990 49.127 -0.819 0.000 1.000 0.000 -0.819 -10.681 48.308 48.346
14 61.147 0.000 61.147 51.269 -0.856 0.000 1.000 0.000 -0.856 -10.733 50.413 50.506
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 8.311
QP_gap : 11.937
Delta_QP_KS: 3.626
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 10.624 0.000 10.624 -1.349 -5.348 0.000 1.000 0.000 -5.348 -17.321 -6.697 -6.887
2 19.893 0.000 19.893 7.552 -4.627 0.000 1.000 0.000 -4.627 -16.968 2.925 2.825
3 21.090 0.000 21.090 9.279 -4.184 0.000 1.000 0.000 -4.184 -15.995 5.095 4.955
4 27.416 0.000 27.416 14.818 -4.077 0.000 1.000 0.000 -4.077 -16.675 10.741 10.680
5 35.727 0.000 35.727 24.581 -1.903 0.000 1.000 0.000 -1.903 -13.049 22.678 22.461
6 40.758 0.000 40.758 28.610 -1.870 0.000 1.000 0.000 -1.870 -14.019 26.740 26.740
7 42.130 0.000 42.130 30.226 -1.893 0.000 1.000 0.000 -1.893 -13.798 28.332 28.305
8 42.400 0.000 42.400 30.475 -1.636 0.000 1.000 0.000 -1.636 -13.561 28.839 28.885
9 47.527 0.000 47.527 36.988 -1.442 0.000 1.000 0.000 -1.442 -11.982 35.546 35.607
10 49.746 0.000 49.746 38.127 -1.280 0.000 1.000 0.000 -1.280 -12.899 36.847 37.079
11 55.136 0.000 55.136 43.446 -1.127 0.000 1.000 0.000 -1.127 -12.818 42.319 42.480
12 59.194 0.000 59.194 49.143 -0.896 0.000 1.000 0.000 -0.896 -10.947 48.247 48.307
13 63.106 0.000 63.106 52.128 -1.066 0.000 1.000 0.000 -1.066 -12.044 51.062 51.172
14 68.989 0.000 68.989 58.182 -0.901 0.000 1.000 0.000 -0.901 -11.707 57.281 57.347
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 18.384
QP_gap : 17.029
Delta_QP_KS: -1.355
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 15.139 0.000 15.139 2.954 -5.016 0.000 1.000 0.000 -5.016 -17.200 -2.061 -2.193
2 15.139 0.000 15.139 2.954 -5.016 0.000 1.000 0.000 -5.016 -17.200 -2.061 -2.193
3 22.877 0.000 22.877 10.614 -4.258 0.000 1.000 0.000 -4.258 -16.521 6.356 6.263
4 22.877 0.000 22.877 10.614 -4.258 0.000 1.000 0.000 -4.258 -16.520 6.357 6.263
5 31.235 0.000 31.235 20.424 -2.019 0.000 1.000 0.000 -2.019 -12.829 18.406 18.359
6 31.235 0.000 31.235 20.424 -2.019 0.000 1.000 0.000 -2.019 -12.829 18.406 18.359
7 49.618 0.000 49.618 36.892 -1.457 0.000 1.000 0.000 -1.457 -14.184 35.435 35.435
8 49.618 0.000 49.618 36.892 -1.457 0.000 1.000 0.000 -1.457 -14.184 35.435 35.435
9 52.975 0.000 52.975 41.118 -1.177 0.000 1.000 0.000 -1.177 -13.034 39.941 40.118
10 52.975 0.000 52.975 41.118 -1.177 0.000 1.000 0.000 -1.177 -13.034 39.941 40.121
11 60.111 0.000 60.111 49.418 -1.089 0.000 1.000 0.000 -1.089 -11.783 48.329 48.422
12 60.111 0.000 60.111 49.418 -1.089 0.000 1.000 0.000 -1.089 -11.783 48.328 48.422
13 65.769 0.000 65.769 54.438 -1.155 0.000 1.000 0.000 -1.155 -12.486 53.283 53.282
14 65.769 0.000 65.769 54.438 -1.155 0.000 1.000 0.000 -1.155 -12.486 53.284 53.285
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.047
QP_gap : 21.812
Delta_QP_KS: 2.764
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 16.314 0.000 16.314 3.805 -5.087 0.000 1.000 0.000 -5.087 -17.596 -1.282 -1.317
2 16.314 0.000 16.314 3.805 -5.087 0.000 1.000 0.000 -5.087 -17.597 -1.282 -1.316
3 20.023 0.000 20.023 8.504 -4.125 0.000 1.000 0.000 -4.125 -15.644 4.379 4.120
4 20.023 0.000 20.023 8.504 -4.125 0.000 1.000 0.000 -4.125 -15.644 4.379 4.120
5 39.070 0.000 39.070 27.962 -1.771 0.000 1.000 0.000 -1.771 -12.880 26.190 26.249
6 39.070 0.000 39.070 27.962 -1.771 0.000 1.000 0.000 -1.771 -12.879 26.191 26.250
7 41.442 0.000 41.442 29.272 -1.801 0.000 1.000 0.000 -1.801 -13.971 27.471 27.394
8 41.442 0.000 41.442 29.272 -1.801 0.000 1.000 0.000 -1.801 -13.971 27.471 27.396
9 53.223 0.000 53.223 40.911 -1.334 0.000 1.000 0.000 -1.334 -13.646 39.577 39.703
10 53.223 0.000 53.223 40.911 -1.333 0.000 1.000 0.000 -1.333 -13.645 39.578 39.705
11 59.111 0.000 59.111 48.116 -1.038 0.000 1.000 0.000 -1.038 -12.032 47.078 47.189
12 59.111 0.000 59.111 48.116 -1.037 0.000 1.000 0.000 -1.037 -12.032 47.079 47.190
13 70.027 0.000 70.027 59.503 -0.874 0.000 1.000 0.000 -0.874 -11.398 58.629 58.700
14 70.027 0.000 70.027 59.503 -0.874 0.000 1.000 0.000 -0.874 -11.398 58.628 58.702
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 7.921
QP_gap : 10.442
Delta_QP_KS: 2.521
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 12.060 0.000 12.060 -0.267 -5.404 0.000 1.000 0.000 -5.404 -17.731 -5.672 -5.731
2 14.371 0.000 14.371 2.897 -4.692 0.000 1.000 0.000 -4.692 -16.166 -1.795 -2.038
3 28.045 0.000 28.045 15.282 -4.114 0.000 1.000 0.000 -4.114 -16.878 11.168 11.135
4 28.045 0.000 28.045 15.282 -4.114 0.000 1.000 0.000 -4.114 -16.877 11.168 11.136
5 35.966 0.000 35.966 23.803 -2.193 0.000 1.000 0.000 -2.193 -14.356 21.610 21.623
6 38.000 0.000 38.000 26.524 -1.921 0.000 1.000 0.000 -1.921 -13.396 24.603 24.490
7 38.000 0.000 38.000 26.524 -1.920 0.000 1.000 0.000 -1.920 -13.395 24.605 24.491
8 43.123 0.000 43.123 33.298 -1.068 0.000 1.000 0.000 -1.068 -10.893 32.230 32.011
9 50.936 0.000 50.936 39.707 -1.165 0.000 1.000 0.000 -1.165 -12.393 38.543 38.772
10 54.014 0.000 54.014 41.489 -1.276 0.000 1.000 0.000 -1.276 -13.801 40.213 40.491
11 55.220 0.000 55.220 43.932 -1.163 0.000 1.000 0.000 -1.163 -12.452 42.769 42.881
12 55.220 0.000 55.220 43.932 -1.163 0.000 1.000 0.000 -1.163 -12.451 42.769 42.884
13 61.660 0.000 61.660 50.381 -1.250 0.000 1.000 0.000 -1.250 -12.529 49.131 49.162
14 61.660 0.000 61.660 50.381 -1.250 0.000 1.000 0.000 -1.250 -12.529 49.131 49.165
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.227
QP_gap : 26.681
Delta_QP_KS: 0.454
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 5.678 0.000 5.678 -6.080 -5.669 0.000 1.000 0.000 -5.669 -17.427 -11.749 -11.935
2 31.905 0.000 31.905 18.911 -3.979 0.000 1.000 0.000 -3.979 -16.973 14.932 14.907
3 31.905 0.000 31.905 18.911 -3.979 0.000 1.000 0.000 -3.979 -16.973 14.932 14.907
4 31.905 0.000 31.905 18.911 -3.979 0.000 1.000 0.000 -3.979 -16.973 14.932 14.907
5 35.813 0.000 35.813 23.809 -2.171 0.000 1.000 0.000 -2.171 -14.176 21.638 21.637
6 35.813 0.000 35.813 23.809 -2.170 0.000 1.000 0.000 -2.170 -14.175 21.638 21.637
7 35.813 0.000 35.813 23.809 -2.171 0.000 1.000 0.000 -2.171 -14.176 21.638 21.639
8 40.406 0.000 40.406 27.970 -1.913 0.000 1.000 0.000 -1.913 -14.349 26.057 26.057
9 44.296 0.000 44.296 34.108 -1.198 0.000 1.000 0.000 -1.198 -11.387 32.909 33.095
10 53.652 0.000 53.652 43.889 -0.903 0.000 1.000 0.000 -0.903 -10.666 42.986 41.327
11 53.652 0.000 53.652 43.889 -0.903 0.000 1.000 0.000 -0.903 -10.666 42.986 41.327
12 53.652 0.000 53.652 43.889 -0.903 0.000 1.000 0.000 -0.903 -10.666 42.986 43.011
13 54.148 0.000 54.148 42.851 -1.524 0.000 1.000 0.000 -1.524 -12.821 41.327 43.011
14 54.148 0.000 54.148 42.851 -1.524 0.000 1.000 0.000 -1.524 -12.821 41.327 43.012
...
New Fermi energy : 6.112447E-01 Ha , 1.663281E+01 eV
New Exchange energy : -6.706332E-01 Ha , -1.824886E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.7304 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.4516 [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 : t45o_DS2_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -17.324 0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -17.321 0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -17.200 0.000) for band index: 1
. kptgw no: 4; Maximum DeltaE = ( -17.597 0.000) for band index: 2
. kptgw no: 5; Maximum DeltaE = ( -17.731 0.000) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -17.427 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: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, 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 : getqps/=0, take file _QPS from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS2_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104204
r_s = 1.3183
omega_plasma = 31.1385 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9787
QP Band energy [Ha] = 8.83629938210421E-01
QP Hartree energy [Ha] = 8.13745777664253E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
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 : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 9.903
QP_gap : 9.808
Delta_QP_KS: -0.095
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 8.156 0.000 -9.350 -3.275 -5.618 0.000 1.000 0.000 -5.618 0.457 -8.893 -8.894
2 24.851 0.000 7.603 12.703 -4.569 0.000 1.000 0.000 -4.569 0.531 8.134 8.134
3 25.410 0.000 8.954 13.611 -4.188 0.000 1.000 0.000 -4.188 0.469 9.423 9.423
4 25.410 0.000 8.955 13.611 -4.188 0.000 1.000 0.000 -4.188 0.469 9.424 9.423
5 32.318 0.000 18.858 21.287 -2.055 0.000 1.000 0.000 -2.055 0.374 19.231 19.230
6 36.633 0.000 24.198 26.201 -1.652 0.000 1.000 0.000 -1.652 0.350 24.548 24.537
7 43.166 0.000 28.737 31.213 -1.938 0.000 1.000 0.000 -1.938 0.538 29.275 29.274
8 43.166 0.000 28.737 31.213 -1.938 0.000 1.000 0.000 -1.938 0.537 29.275 29.275
9 47.940 0.000 34.646 36.611 -1.478 0.000 1.000 0.000 -1.478 0.487 35.133 35.143
10 50.970 0.000 39.060 40.364 -1.001 0.000 1.000 0.000 -1.001 0.303 39.363 39.365
11 56.984 0.000 44.265 45.876 -1.391 0.000 1.000 0.000 -1.391 0.220 44.485 44.485
12 58.990 0.000 48.346 49.100 -0.725 0.000 1.000 0.000 -0.725 0.029 48.375 48.376
13 58.990 0.000 48.346 49.100 -0.724 0.000 1.000 0.000 -0.724 0.029 48.375 48.376
14 61.147 0.000 50.506 51.263 -0.747 0.000 1.000 0.000 -0.747 0.009 50.515 50.517
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.781
QP_gap : 11.693
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 10.624 0.000 -6.887 -0.918 -5.500 0.000 1.000 0.000 -5.500 0.468 -6.418 -6.419
2 19.893 0.000 2.825 8.091 -4.781 0.000 1.000 0.000 -4.781 0.485 3.310 3.310
3 21.090 0.000 4.955 9.670 -4.272 0.000 1.000 0.000 -4.272 0.443 5.398 5.397
4 27.416 0.000 10.680 15.412 -4.238 0.000 1.000 0.000 -4.238 0.495 11.175 11.174
5 35.727 0.000 22.461 24.785 -1.917 0.000 1.000 0.000 -1.917 0.407 22.868 22.862
6 40.758 0.000 26.740 29.065 -1.868 0.000 1.000 0.000 -1.868 0.457 27.197 27.197
7 42.130 0.000 28.305 30.673 -1.880 0.000 1.000 0.000 -1.880 0.488 28.793 28.790
8 42.400 0.000 28.885 30.997 -1.614 0.000 1.000 0.000 -1.614 0.498 29.383 29.382
9 47.527 0.000 35.607 37.086 -1.335 0.000 1.000 0.000 -1.335 0.145 35.752 35.752
10 49.746 0.000 37.079 38.615 -1.187 0.000 1.000 0.000 -1.187 0.349 37.428 37.431
11 55.136 0.000 42.480 43.987 -1.060 0.000 1.000 0.000 -1.060 0.448 42.927 42.932
12 59.194 0.000 48.307 49.229 -0.814 0.000 1.000 0.000 -0.814 0.108 48.415 48.415
13 63.106 0.000 51.172 52.341 -1.005 0.000 1.000 0.000 -1.005 0.164 51.336 51.339
14 68.989 0.000 57.347 58.349 -0.842 0.000 1.000 0.000 -0.842 0.160 57.507 57.509
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 17.076
QP_gap : 17.356
Delta_QP_KS: 0.280
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 15.139 0.000 -2.193 3.453 -5.171 0.000 1.000 0.000 -5.171 0.475 -1.718 -1.718
2 15.139 0.000 -2.193 3.453 -5.170 0.000 1.000 0.000 -5.170 0.475 -1.718 -1.718
3 22.877 0.000 6.263 11.116 -4.383 0.000 1.000 0.000 -4.383 0.470 6.733 6.732
4 22.877 0.000 6.263 11.116 -4.382 0.000 1.000 0.000 -4.382 0.471 6.734 6.733
5 31.235 0.000 18.359 20.597 -1.901 0.000 1.000 0.000 -1.901 0.338 18.696 18.692
6 31.235 0.000 18.359 20.597 -1.901 0.000 1.000 0.000 -1.901 0.338 18.697 18.693
7 49.618 0.000 35.435 37.553 -1.500 0.000 1.000 0.000 -1.500 0.618 36.053 36.053
8 49.618 0.000 35.435 37.553 -1.500 0.000 1.000 0.000 -1.500 0.618 36.053 36.053
9 52.975 0.000 40.118 41.739 -1.127 0.000 1.000 0.000 -1.127 0.494 40.612 40.616
10 52.975 0.000 40.121 41.739 -1.124 0.000 1.000 0.000 -1.124 0.494 40.615 40.619
11 60.111 0.000 48.422 49.657 -1.029 0.000 1.000 0.000 -1.029 0.206 48.628 48.630
12 60.111 0.000 48.422 49.657 -1.029 0.000 1.000 0.000 -1.029 0.206 48.629 48.630
13 65.769 0.000 53.282 54.641 -1.146 0.000 1.000 0.000 -1.146 0.213 53.495 53.495
14 65.769 0.000 53.285 54.641 -1.143 0.000 1.000 0.000 -1.143 0.213 53.497 53.497
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.129
QP_gap : 22.009
Delta_QP_KS: -0.120
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 16.314 0.000 -1.317 4.398 -5.226 0.000 1.000 0.000 -5.226 0.489 -0.828 -0.828
2 16.314 0.000 -1.316 4.398 -5.226 0.000 1.000 0.000 -5.226 0.489 -0.827 -0.828
3 20.023 0.000 4.120 8.801 -4.254 0.000 1.000 0.000 -4.254 0.428 4.548 4.547
4 20.023 0.000 4.120 8.801 -4.253 0.000 1.000 0.000 -4.253 0.428 4.548 4.547
5 39.070 0.000 26.249 28.219 -1.662 0.000 1.000 0.000 -1.662 0.308 26.557 26.554
6 39.070 0.000 26.250 28.219 -1.660 0.000 1.000 0.000 -1.660 0.308 26.559 26.556
7 41.442 0.000 27.394 29.770 -1.829 0.000 1.000 0.000 -1.829 0.547 27.942 27.939
8 41.442 0.000 27.396 29.770 -1.827 0.000 1.000 0.000 -1.827 0.547 27.944 27.941
9 53.223 0.000 39.703 41.553 -1.320 0.000 1.000 0.000 -1.320 0.530 40.233 40.236
10 53.223 0.000 39.705 41.553 -1.318 0.000 1.000 0.000 -1.318 0.530 40.235 40.238
11 59.111 0.000 47.189 48.424 -0.983 0.000 1.000 0.000 -0.983 0.252 47.441 47.444
12 59.111 0.000 47.190 48.424 -0.982 0.000 1.000 0.000 -0.982 0.252 47.442 47.446
13 70.027 0.000 58.700 59.607 -0.811 0.000 1.000 0.000 -0.811 0.095 58.795 58.797
14 70.027 0.000 58.702 59.607 -0.810 0.000 1.000 0.000 -0.810 0.095 58.797 58.799
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.487
QP_gap : 10.538
Delta_QP_KS: 0.051
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 12.060 0.000 -5.731 0.274 -5.526 0.000 1.000 0.000 -5.526 0.479 -5.252 -5.252
2 14.371 0.000 -2.038 3.193 -4.799 0.000 1.000 0.000 -4.799 0.432 -1.606 -1.607
3 28.045 0.000 11.135 15.921 -4.275 0.000 1.000 0.000 -4.275 0.511 11.647 11.646
4 28.045 0.000 11.136 15.921 -4.274 0.000 1.000 0.000 -4.274 0.511 11.647 11.647
5 35.966 0.000 21.623 24.367 -2.182 0.000 1.000 0.000 -2.182 0.562 22.185 22.183
6 38.000 0.000 24.490 26.770 -1.892 0.000 1.000 0.000 -1.892 0.389 24.878 24.875
7 38.000 0.000 24.491 26.770 -1.890 0.000 1.000 0.000 -1.890 0.389 24.880 24.877
8 43.123 0.000 32.011 33.227 -1.031 0.000 1.000 0.000 -1.031 0.184 32.196 32.184
9 50.936 0.000 38.772 40.170 -1.061 0.000 1.000 0.000 -1.061 0.336 39.108 39.112
10 54.014 0.000 40.491 42.276 -1.204 0.000 1.000 0.000 -1.204 0.581 41.072 41.083
11 55.220 0.000 42.881 44.279 -1.109 0.000 1.000 0.000 -1.109 0.288 43.169 43.172
12 55.220 0.000 42.884 44.279 -1.107 0.000 1.000 0.000 -1.107 0.288 43.171 43.175
13 61.660 0.000 49.162 50.608 -1.227 0.000 1.000 0.000 -1.227 0.219 49.381 49.381
14 61.660 0.000 49.165 50.608 -1.225 0.000 1.000 0.000 -1.225 0.219 49.384 49.384
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.842
QP_gap : 26.936
Delta_QP_KS: 0.094
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 5.678 0.000 -11.935 -5.702 -5.781 0.000 1.000 0.000 -5.781 0.451 -11.484 -11.484
2 31.905 0.000 14.907 19.610 -4.158 0.000 1.000 0.000 -4.158 0.545 15.452 15.452
3 31.905 0.000 14.907 19.610 -4.158 0.000 1.000 0.000 -4.158 0.545 15.452 15.452
4 31.905 0.000 14.907 19.610 -4.158 0.000 1.000 0.000 -4.158 0.545 15.452 15.452
5 35.813 0.000 21.637 24.215 -2.144 0.000 1.000 0.000 -2.144 0.434 22.072 22.072
6 35.813 0.000 21.637 24.215 -2.143 0.000 1.000 0.000 -2.143 0.434 22.072 22.072
7 35.813 0.000 21.639 24.215 -2.142 0.000 1.000 0.000 -2.142 0.435 22.073 22.073
8 40.406 0.000 26.057 28.675 -1.968 0.000 1.000 0.000 -1.968 0.650 26.707 26.707
9 44.296 0.000 33.095 34.325 -1.024 0.000 1.000 0.000 -1.024 0.206 33.301 33.302
10 53.652 0.000 41.327 43.045 -1.493 0.000 1.000 0.000 -1.493 0.225 41.552 41.552
11 53.652 0.000 41.327 43.045 -1.493 0.000 1.000 0.000 -1.493 0.225 41.552 41.552
12 53.652 0.000 43.011 43.820 -0.791 0.000 1.000 0.000 -0.791 0.017 43.029 43.029
13 54.148 0.000 43.011 43.820 -0.791 0.000 1.000 0.000 -0.791 0.017 43.029 43.029
14 54.148 0.000 43.012 43.820 -0.791 0.000 1.000 0.000 -0.791 0.017 43.029 43.029
...
New Fermi energy : 6.273934E-01 Ha , 1.707224E+01 eV
New Exchange energy : -6.909923E-01 Ha , -1.880286E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.6194 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.2402 [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 : t45o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.538 0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 0.498 -0.000) for band index: 8
. kptgw no: 3; Maximum DeltaE = ( 0.618 0.000) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( 0.547 -0.000) for band index: 7
. kptgw no: 5; Maximum DeltaE = ( 0.581 0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( 0.650 -0.000) for band index: 8
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, 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 : getqps/=0, take file _QPS from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS3_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104205
r_s = 1.3183
omega_plasma = 31.1386 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9787
QP Band energy [Ha] = 1.02295206404509E+00
QP Hartree energy [Ha] = 8.01635005362116E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
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 : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 9.807
QP_gap : 9.817
Delta_QP_KS: 0.010
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 8.156 0.000 -8.894 -3.316 -5.609 0.000 1.000 0.000 -5.609 -0.032 -8.926 -8.926
2 24.851 0.000 8.134 12.655 -4.558 0.000 1.000 0.000 -4.558 -0.037 8.097 8.097
3 25.410 0.000 9.423 13.570 -4.181 0.000 1.000 0.000 -4.181 -0.034 9.389 9.389
4 25.410 0.000 9.423 13.570 -4.180 0.000 1.000 0.000 -4.180 -0.034 9.389 9.389
5 32.318 0.000 19.230 21.262 -2.056 0.000 1.000 0.000 -2.056 -0.024 19.206 19.206
6 36.633 0.000 24.537 26.148 -1.632 0.000 1.000 0.000 -1.632 -0.021 24.516 24.516
7 43.166 0.000 29.274 31.174 -1.937 0.000 1.000 0.000 -1.937 -0.037 29.238 29.238
8 43.166 0.000 29.275 31.174 -1.937 0.000 1.000 0.000 -1.937 -0.037 29.238 29.238
9 47.940 0.000 35.143 36.605 -1.496 0.000 1.000 0.000 -1.496 -0.034 35.109 35.109
10 50.970 0.000 39.365 40.357 -1.012 0.000 1.000 0.000 -1.012 -0.020 39.345 39.345
11 56.984 0.000 44.485 45.862 -1.393 0.000 1.000 0.000 -1.393 -0.016 44.469 44.469
12 58.990 0.000 48.376 49.105 -0.732 0.000 1.000 0.000 -0.732 -0.002 48.373 48.373
13 58.990 0.000 48.376 49.105 -0.732 0.000 1.000 0.000 -0.732 -0.002 48.374 48.374
14 61.147 0.000 50.517 51.273 -0.757 0.000 1.000 0.000 -0.757 -0.000 50.516 50.516
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.688
QP_gap : 11.697
Delta_QP_KS: 0.010
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 10.624 0.000 -6.419 -0.962 -5.490 0.000 1.000 0.000 -5.490 -0.033 -6.452 -6.452
2 19.893 0.000 3.310 8.048 -4.772 0.000 1.000 0.000 -4.772 -0.034 3.276 3.276
3 21.090 0.000 5.397 9.631 -4.265 0.000 1.000 0.000 -4.265 -0.031 5.366 5.366
4 27.416 0.000 11.174 15.367 -4.228 0.000 1.000 0.000 -4.228 -0.036 11.139 11.139
5 35.727 0.000 22.862 24.741 -1.905 0.000 1.000 0.000 -1.905 -0.026 22.836 22.836
6 40.758 0.000 27.197 29.033 -1.868 0.000 1.000 0.000 -1.868 -0.032 27.165 27.165
7 42.130 0.000 28.790 30.633 -1.875 0.000 1.000 0.000 -1.875 -0.032 28.757 28.757
8 42.400 0.000 29.382 30.962 -1.613 0.000 1.000 0.000 -1.613 -0.033 29.349 29.349
9 47.527 0.000 35.752 37.084 -1.343 0.000 1.000 0.000 -1.343 -0.011 35.741 35.741
10 49.746 0.000 37.431 38.605 -1.198 0.000 1.000 0.000 -1.198 -0.024 37.407 37.407
11 55.136 0.000 42.932 43.971 -1.070 0.000 1.000 0.000 -1.070 -0.031 42.901 42.901
12 59.194 0.000 48.415 49.228 -0.820 0.000 1.000 0.000 -0.820 -0.007 48.408 48.408
13 63.106 0.000 51.339 52.340 -1.013 0.000 1.000 0.000 -1.013 -0.012 51.327 51.327
14 68.989 0.000 57.509 58.346 -0.848 0.000 1.000 0.000 -0.848 -0.011 57.497 57.497
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 17.360
QP_gap : 17.338
Delta_QP_KS: -0.022
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 15.139 0.000 -1.718 3.411 -5.163 0.000 1.000 0.000 -5.163 -0.033 -1.752 -1.752
2 15.139 0.000 -1.718 3.411 -5.162 0.000 1.000 0.000 -5.162 -0.033 -1.751 -1.751
3 22.877 0.000 6.732 11.071 -4.373 0.000 1.000 0.000 -4.373 -0.034 6.698 6.698
4 22.877 0.000 6.733 11.071 -4.373 0.000 1.000 0.000 -4.373 -0.034 6.699 6.699
5 31.235 0.000 18.692 20.571 -1.899 0.000 1.000 0.000 -1.899 -0.021 18.672 18.672
6 31.235 0.000 18.693 20.571 -1.898 0.000 1.000 0.000 -1.898 -0.021 18.672 18.672
7 49.618 0.000 36.053 37.507 -1.497 0.000 1.000 0.000 -1.497 -0.043 36.010 36.010
8 49.618 0.000 36.053 37.507 -1.497 0.000 1.000 0.000 -1.497 -0.043 36.010 36.010
9 52.975 0.000 40.616 41.719 -1.136 0.000 1.000 0.000 -1.136 -0.034 40.583 40.583
10 52.975 0.000 40.619 41.719 -1.133 0.000 1.000 0.000 -1.133 -0.034 40.586 40.586
11 60.111 0.000 48.630 49.651 -1.035 0.000 1.000 0.000 -1.035 -0.014 48.616 48.616
12 60.111 0.000 48.630 49.651 -1.035 0.000 1.000 0.000 -1.035 -0.014 48.616 48.616
13 65.769 0.000 53.495 54.627 -1.147 0.000 1.000 0.000 -1.147 -0.015 53.480 53.480
14 65.769 0.000 53.497 54.627 -1.145 0.000 1.000 0.000 -1.145 -0.015 53.482 53.482
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.007
QP_gap : 22.017
Delta_QP_KS: 0.010
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 16.314 0.000 -0.828 4.354 -5.217 0.000 1.000 0.000 -5.217 -0.035 -0.863 -0.863
2 16.314 0.000 -0.828 4.354 -5.217 0.000 1.000 0.000 -5.217 -0.035 -0.862 -0.862
3 20.023 0.000 4.547 8.763 -4.246 0.000 1.000 0.000 -4.246 -0.030 4.517 4.517
4 20.023 0.000 4.547 8.763 -4.245 0.000 1.000 0.000 -4.245 -0.030 4.517 4.517
5 39.070 0.000 26.554 28.196 -1.661 0.000 1.000 0.000 -1.661 -0.020 26.535 26.535
6 39.070 0.000 26.556 28.196 -1.660 0.000 1.000 0.000 -1.660 -0.020 26.536 26.536
7 41.442 0.000 27.939 29.726 -1.825 0.000 1.000 0.000 -1.825 -0.037 27.901 27.901
8 41.442 0.000 27.941 29.726 -1.822 0.000 1.000 0.000 -1.822 -0.037 27.904 27.904
9 53.223 0.000 40.236 41.524 -1.325 0.000 1.000 0.000 -1.325 -0.037 40.199 40.199
10 53.223 0.000 40.238 41.524 -1.323 0.000 1.000 0.000 -1.323 -0.037 40.201 40.201
11 59.111 0.000 47.444 48.416 -0.990 0.000 1.000 0.000 -0.990 -0.018 47.426 47.426
12 59.111 0.000 47.446 48.416 -0.989 0.000 1.000 0.000 -0.989 -0.018 47.428 47.428
13 70.027 0.000 58.797 59.608 -0.818 0.000 1.000 0.000 -0.818 -0.006 58.790 58.790
14 70.027 0.000 58.799 59.608 -0.816 0.000 1.000 0.000 -0.816 -0.006 58.792 58.792
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.536
QP_gap : 10.537
Delta_QP_KS: 0.000
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 12.060 0.000 -5.252 0.232 -5.518 0.000 1.000 0.000 -5.518 -0.034 -5.286 -5.286
2 14.371 0.000 -1.607 3.155 -4.792 0.000 1.000 0.000 -4.792 -0.030 -1.637 -1.637
3 28.045 0.000 11.646 15.874 -4.264 0.000 1.000 0.000 -4.264 -0.037 11.610 11.610
4 28.045 0.000 11.647 15.874 -4.264 0.000 1.000 0.000 -4.264 -0.037 11.610 11.610
5 35.966 0.000 22.183 24.323 -2.176 0.000 1.000 0.000 -2.176 -0.036 22.147 22.147
6 38.000 0.000 24.875 26.739 -1.891 0.000 1.000 0.000 -1.891 -0.026 24.849 24.849
7 38.000 0.000 24.877 26.739 -1.889 0.000 1.000 0.000 -1.889 -0.026 24.850 24.850
8 43.123 0.000 32.184 33.190 -1.015 0.000 1.000 0.000 -1.015 -0.010 32.175 32.175
9 50.936 0.000 39.112 40.161 -1.072 0.000 1.000 0.000 -1.072 -0.022 39.090 39.090
10 54.014 0.000 41.083 42.268 -1.226 0.000 1.000 0.000 -1.226 -0.041 41.042 41.042
11 55.220 0.000 43.172 44.268 -1.117 0.000 1.000 0.000 -1.117 -0.021 43.151 43.151
12 55.220 0.000 43.175 44.268 -1.115 0.000 1.000 0.000 -1.115 -0.021 43.154 43.154
13 61.660 0.000 49.381 50.597 -1.230 0.000 1.000 0.000 -1.230 -0.015 49.366 49.366
14 61.660 0.000 49.384 50.597 -1.228 0.000 1.000 0.000 -1.228 -0.015 49.369 49.369
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.936
QP_gap : 26.928
Delta_QP_KS: -0.008
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 5.678 0.000 -11.484 -5.743 -5.773 0.000 1.000 0.000 -5.773 -0.031 -11.516 -11.516
2 31.905 0.000 15.452 19.560 -4.148 0.000 1.000 0.000 -4.148 -0.039 15.413 15.413
3 31.905 0.000 15.452 19.560 -4.148 0.000 1.000 0.000 -4.148 -0.039 15.413 15.413
4 31.905 0.000 15.452 19.560 -4.147 0.000 1.000 0.000 -4.147 -0.039 15.413 15.413
5 35.813 0.000 22.072 24.187 -2.145 0.000 1.000 0.000 -2.145 -0.030 22.042 22.042
6 35.813 0.000 22.072 24.187 -2.145 0.000 1.000 0.000 -2.145 -0.030 22.042 22.042
7 35.813 0.000 22.073 24.187 -2.143 0.000 1.000 0.000 -2.143 -0.030 22.044 22.044
8 40.406 0.000 26.707 28.626 -1.961 0.000 1.000 0.000 -1.961 -0.042 26.665 26.665
9 44.296 0.000 33.302 34.325 -1.035 0.000 1.000 0.000 -1.035 -0.012 33.290 33.290
10 53.652 0.000 41.552 43.032 -1.496 0.000 1.000 0.000 -1.496 -0.017 41.536 41.536
11 53.652 0.000 41.552 43.032 -1.496 0.000 1.000 0.000 -1.496 -0.017 41.536 41.536
12 53.652 0.000 43.029 43.827 -0.799 0.000 1.000 0.000 -0.799 -0.001 43.028 43.028
13 54.148 0.000 43.029 43.827 -0.799 0.000 1.000 0.000 -0.799 -0.001 43.028 43.028
14 54.148 0.000 43.029 43.827 -0.799 0.000 1.000 0.000 -0.799 -0.001 43.028 43.028
...
New Fermi energy : 6.262949E-01 Ha , 1.704235E+01 eV
New Exchange energy : -6.897012E-01 Ha , -1.876772E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.6289 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.2589 [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 : t45o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.037 -0.000) for band index: 2
. kptgw no: 2; Maximum DeltaE = ( -0.036 -0.000) for band index: 4
. kptgw no: 3; Maximum DeltaE = ( -0.043 0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( -0.037 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( -0.041 0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( -0.042 -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: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, 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 : getqps/=0, take file _QPS from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS4_QPS
Number of iteration(s) already performed: 3
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104205
r_s = 1.3183
omega_plasma = 31.1386 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9787
QP Band energy [Ha] = 1.01307907510168E+00
QP Hartree energy [Ha] = 8.02510604833683E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
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 : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 9.817
QP_gap : 9.816
Delta_QP_KS: -0.001
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 8.156 0.000 -8.926 -3.314 -5.610 0.000 1.000 0.000 -5.610 0.002 -8.923 -8.923
2 24.851 0.000 8.097 12.659 -4.559 0.000 1.000 0.000 -4.559 0.003 8.099 8.099
3 25.410 0.000 9.389 13.573 -4.182 0.000 1.000 0.000 -4.182 0.002 9.391 9.391
4 25.410 0.000 9.389 13.573 -4.181 0.000 1.000 0.000 -4.181 0.002 9.392 9.392
5 32.318 0.000 19.206 21.264 -2.056 0.000 1.000 0.000 -2.056 0.002 19.208 19.208
6 36.633 0.000 24.516 26.151 -1.633 0.000 1.000 0.000 -1.633 0.002 24.517 24.517
7 43.166 0.000 29.238 31.177 -1.937 0.000 1.000 0.000 -1.937 0.003 29.240 29.240
8 43.166 0.000 29.238 31.177 -1.937 0.000 1.000 0.000 -1.937 0.003 29.240 29.240
9 47.940 0.000 35.109 36.606 -1.495 0.000 1.000 0.000 -1.495 0.003 35.111 35.111
10 50.970 0.000 39.345 40.358 -1.011 0.000 1.000 0.000 -1.011 0.002 39.346 39.346
11 56.984 0.000 44.469 45.863 -1.393 0.000 1.000 0.000 -1.393 0.001 44.470 44.470
12 58.990 0.000 48.373 49.105 -0.731 0.000 1.000 0.000 -0.731 0.000 48.374 48.374
13 58.990 0.000 48.374 49.105 -0.731 0.000 1.000 0.000 -0.731 0.000 48.374 48.374
14 61.147 0.000 50.516 51.272 -0.756 0.000 1.000 0.000 -0.756 0.000 50.517 50.517
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.697
QP_gap : 11.697
Delta_QP_KS: -0.001
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 10.624 0.000 -6.452 -0.959 -5.490 0.000 1.000 0.000 -5.490 0.002 -6.450 -6.450
2 19.893 0.000 3.276 8.051 -4.773 0.000 1.000 0.000 -4.773 0.002 3.278 3.278
3 21.090 0.000 5.366 9.634 -4.266 0.000 1.000 0.000 -4.266 0.002 5.368 5.368
4 27.416 0.000 11.139 15.370 -4.229 0.000 1.000 0.000 -4.229 0.003 11.141 11.141
5 35.727 0.000 22.836 24.744 -1.906 0.000 1.000 0.000 -1.906 0.002 22.838 22.838
6 40.758 0.000 27.165 29.035 -1.868 0.000 1.000 0.000 -1.868 0.002 27.167 27.167
7 42.130 0.000 28.757 30.635 -1.875 0.000 1.000 0.000 -1.875 0.002 28.760 28.760
8 42.400 0.000 29.349 30.964 -1.613 0.000 1.000 0.000 -1.613 0.002 29.351 29.351
9 47.527 0.000 35.741 37.085 -1.342 0.000 1.000 0.000 -1.342 0.001 35.742 35.742
10 49.746 0.000 37.407 38.606 -1.197 0.000 1.000 0.000 -1.197 0.002 37.409 37.409
11 55.136 0.000 42.901 43.972 -1.070 0.000 1.000 0.000 -1.070 0.002 42.903 42.903
12 59.194 0.000 48.408 49.228 -0.820 0.000 1.000 0.000 -0.820 0.001 48.408 48.408
13 63.106 0.000 51.327 52.341 -1.012 0.000 1.000 0.000 -1.012 0.001 51.328 51.328
14 68.989 0.000 57.497 58.346 -0.848 0.000 1.000 0.000 -0.848 0.001 57.498 57.498
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 17.338
QP_gap : 17.339
Delta_QP_KS: 0.001
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 15.139 0.000 -1.752 3.414 -5.163 0.000 1.000 0.000 -5.163 0.002 -1.749 -1.749
2 15.139 0.000 -1.751 3.414 -5.163 0.000 1.000 0.000 -5.163 0.002 -1.749 -1.749
3 22.877 0.000 6.698 11.074 -4.374 0.000 1.000 0.000 -4.374 0.002 6.700 6.700
4 22.877 0.000 6.699 11.074 -4.374 0.000 1.000 0.000 -4.374 0.002 6.701 6.701
5 31.235 0.000 18.672 20.572 -1.899 0.000 1.000 0.000 -1.899 0.002 18.673 18.673
6 31.235 0.000 18.672 20.572 -1.898 0.000 1.000 0.000 -1.898 0.002 18.674 18.674
7 49.618 0.000 36.010 37.510 -1.497 0.000 1.000 0.000 -1.497 0.003 36.013 36.013
8 49.618 0.000 36.010 37.510 -1.497 0.000 1.000 0.000 -1.497 0.003 36.013 36.013
9 52.975 0.000 40.583 41.721 -1.136 0.000 1.000 0.000 -1.136 0.002 40.585 40.585
10 52.975 0.000 40.586 41.721 -1.133 0.000 1.000 0.000 -1.133 0.002 40.588 40.588
11 60.111 0.000 48.616 49.652 -1.035 0.000 1.000 0.000 -1.035 0.001 48.617 48.617
12 60.111 0.000 48.616 49.652 -1.035 0.000 1.000 0.000 -1.035 0.001 48.617 48.617
13 65.769 0.000 53.480 54.628 -1.147 0.000 1.000 0.000 -1.147 0.001 53.481 53.481
14 65.769 0.000 53.482 54.628 -1.145 0.000 1.000 0.000 -1.145 0.001 53.483 53.483
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.017
QP_gap : 22.017
Delta_QP_KS: -0.001
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 16.314 0.000 -0.863 4.357 -5.218 0.000 1.000 0.000 -5.218 0.003 -0.860 -0.860
2 16.314 0.000 -0.862 4.357 -5.217 0.000 1.000 0.000 -5.217 0.003 -0.860 -0.860
3 20.023 0.000 4.517 8.765 -4.247 0.000 1.000 0.000 -4.247 0.002 4.519 4.519
4 20.023 0.000 4.517 8.765 -4.246 0.000 1.000 0.000 -4.246 0.002 4.519 4.519
5 39.070 0.000 26.535 28.197 -1.661 0.000 1.000 0.000 -1.661 0.001 26.536 26.536
6 39.070 0.000 26.536 28.197 -1.660 0.000 1.000 0.000 -1.660 0.001 26.538 26.538
7 41.442 0.000 27.901 29.729 -1.825 0.000 1.000 0.000 -1.825 0.003 27.904 27.904
8 41.442 0.000 27.904 29.729 -1.823 0.000 1.000 0.000 -1.823 0.003 27.906 27.906
9 53.223 0.000 40.199 41.526 -1.324 0.000 1.000 0.000 -1.324 0.003 40.202 40.202
10 53.223 0.000 40.201 41.526 -1.322 0.000 1.000 0.000 -1.322 0.003 40.204 40.204
11 59.111 0.000 47.426 48.417 -0.989 0.000 1.000 0.000 -0.989 0.001 47.428 47.428
12 59.111 0.000 47.428 48.417 -0.988 0.000 1.000 0.000 -0.988 0.001 47.429 47.429
13 70.027 0.000 58.790 59.608 -0.817 0.000 1.000 0.000 -0.817 0.001 58.791 58.791
14 70.027 0.000 58.792 59.608 -0.816 0.000 1.000 0.000 -0.816 0.001 58.793 58.793
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.537
QP_gap : 10.537
Delta_QP_KS: 0.000
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 12.060 0.000 -5.286 0.235 -5.519 0.000 1.000 0.000 -5.519 0.002 -5.284 -5.284
2 14.371 0.000 -1.637 3.157 -4.792 0.000 1.000 0.000 -4.792 0.002 -1.635 -1.635
3 28.045 0.000 11.610 15.877 -4.265 0.000 1.000 0.000 -4.265 0.003 11.612 11.612
4 28.045 0.000 11.610 15.877 -4.265 0.000 1.000 0.000 -4.265 0.003 11.613 11.613
5 35.966 0.000 22.147 24.326 -2.176 0.000 1.000 0.000 -2.176 0.003 22.149 22.149
6 38.000 0.000 24.849 26.741 -1.891 0.000 1.000 0.000 -1.891 0.002 24.850 24.850
7 38.000 0.000 24.850 26.741 -1.889 0.000 1.000 0.000 -1.889 0.002 24.852 24.852
8 43.123 0.000 32.175 33.191 -1.016 0.000 1.000 0.000 -1.016 0.001 32.176 32.176
9 50.936 0.000 39.090 40.162 -1.071 0.000 1.000 0.000 -1.071 0.002 39.091 39.091
10 54.014 0.000 41.042 42.270 -1.225 0.000 1.000 0.000 -1.225 0.003 41.045 41.045
11 55.220 0.000 43.151 44.269 -1.116 0.000 1.000 0.000 -1.116 0.001 43.153 43.153
12 55.220 0.000 43.154 44.269 -1.114 0.000 1.000 0.000 -1.114 0.001 43.155 43.155
13 61.660 0.000 49.366 50.597 -1.230 0.000 1.000 0.000 -1.230 0.001 49.367 49.367
14 61.660 0.000 49.369 50.597 -1.227 0.000 1.000 0.000 -1.227 0.001 49.370 49.370
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.928
QP_gap : 26.929
Delta_QP_KS: 0.000
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 5.678 0.000 -11.516 -5.740 -5.773 0.000 1.000 0.000 -5.773 0.002 -11.513 -11.513
2 31.905 0.000 15.413 19.564 -4.148 0.000 1.000 0.000 -4.148 0.003 15.415 15.415
3 31.905 0.000 15.413 19.564 -4.148 0.000 1.000 0.000 -4.148 0.003 15.415 15.415
4 31.905 0.000 15.413 19.564 -4.148 0.000 1.000 0.000 -4.148 0.003 15.416 15.416
5 35.813 0.000 22.042 24.189 -2.145 0.000 1.000 0.000 -2.145 0.002 22.044 22.044
6 35.813 0.000 22.042 24.189 -2.145 0.000 1.000 0.000 -2.145 0.002 22.044 22.044
7 35.813 0.000 22.044 24.189 -2.143 0.000 1.000 0.000 -2.143 0.002 22.046 22.046
8 40.406 0.000 26.665 28.630 -1.961 0.000 1.000 0.000 -1.961 0.003 26.668 26.668
9 44.296 0.000 33.290 34.325 -1.034 0.000 1.000 0.000 -1.034 0.001 33.291 33.291
10 53.652 0.000 41.536 43.033 -1.496 0.000 1.000 0.000 -1.496 0.001 41.537 41.537
11 53.652 0.000 41.536 43.033 -1.496 0.000 1.000 0.000 -1.496 0.001 41.537 41.537
12 53.652 0.000 43.028 43.826 -0.799 0.000 1.000 0.000 -0.799 0.000 43.028 43.028
13 54.148 0.000 43.028 43.826 -0.799 0.000 1.000 0.000 -0.799 0.000 43.028 43.028
14 54.148 0.000 43.028 43.826 -0.798 0.000 1.000 0.000 -0.798 0.000 43.028 43.028
...
New Fermi energy : 6.263754E-01 Ha , 1.704454E+01 eV
New Exchange energy : -6.897999E-01 Ha , -1.877041E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.6283 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.2577 [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 : t45o_DS5_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.003 -0.000) for band index: 2
. kptgw no: 2; Maximum DeltaE = ( 0.003 0.000) for band index: 4
. kptgw no: 3; Maximum DeltaE = ( 0.003 0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 0.003 -0.000) for band index: 7
. kptgw no: 5; Maximum DeltaE = ( 0.003 -0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( 0.003 -0.000) for band index: 8
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, 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 : getqps/=0, take file _QPS from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS5_QPS
Number of iteration(s) already performed: 4
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104205
r_s = 1.3183
omega_plasma = 31.1386 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9787
QP Band energy [Ha] = 1.01378836362493E+00
QP Hartree energy [Ha] = 8.02450590474965E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
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: 6, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 9.816
QP_gap : 9.816
Delta_QP_KS: 0.000
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 8.156 0.000 -8.923 -3.314 -5.610 0.000 1.000 0.000 -5.610 -0.000 -8.923 -8.923
2 24.851 0.000 8.099 12.658 -4.559 0.000 1.000 0.000 -4.559 -0.000 8.099 8.099
3 25.410 0.000 9.391 13.573 -4.182 0.000 1.000 0.000 -4.182 -0.000 9.391 9.391
4 25.410 0.000 9.392 13.573 -4.181 0.000 1.000 0.000 -4.181 -0.000 9.392 9.392
5 32.318 0.000 19.208 21.264 -2.056 0.000 1.000 0.000 -2.056 -0.000 19.208 19.208
6 36.633 0.000 24.517 26.151 -1.633 0.000 1.000 0.000 -1.633 -0.000 24.517 24.517
7 43.166 0.000 29.240 31.177 -1.937 0.000 1.000 0.000 -1.937 -0.000 29.240 29.240
8 43.166 0.000 29.240 31.177 -1.937 0.000 1.000 0.000 -1.937 -0.000 29.240 29.240
9 47.940 0.000 35.111 36.606 -1.495 0.000 1.000 0.000 -1.495 -0.000 35.111 35.111
10 50.970 0.000 39.346 40.358 -1.011 0.000 1.000 0.000 -1.011 -0.000 39.346 39.346
11 56.984 0.000 44.470 45.863 -1.393 0.000 1.000 0.000 -1.393 -0.000 44.470 44.470
12 58.990 0.000 48.374 49.105 -0.731 0.000 1.000 0.000 -0.731 -0.000 48.374 48.374
13 58.990 0.000 48.374 49.105 -0.731 0.000 1.000 0.000 -0.731 -0.000 48.374 48.374
14 61.147 0.000 50.517 51.272 -0.756 0.000 1.000 0.000 -0.756 -0.000 50.517 50.517
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.697
QP_gap : 11.697
Delta_QP_KS: 0.000
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 10.624 0.000 -6.450 -0.959 -5.490 0.000 1.000 0.000 -5.490 -0.000 -6.450 -6.450
2 19.893 0.000 3.278 8.051 -4.773 0.000 1.000 0.000 -4.773 -0.000 3.278 3.278
3 21.090 0.000 5.368 9.634 -4.266 0.000 1.000 0.000 -4.266 -0.000 5.368 5.368
4 27.416 0.000 11.141 15.370 -4.229 0.000 1.000 0.000 -4.229 -0.000 11.141 11.141
5 35.727 0.000 22.838 24.744 -1.906 0.000 1.000 0.000 -1.906 -0.000 22.838 22.838
6 40.758 0.000 27.167 29.035 -1.868 0.000 1.000 0.000 -1.868 -0.000 27.167 27.167
7 42.130 0.000 28.760 30.635 -1.875 0.000 1.000 0.000 -1.875 -0.000 28.760 28.760
8 42.400 0.000 29.351 30.964 -1.613 0.000 1.000 0.000 -1.613 -0.000 29.351 29.351
9 47.527 0.000 35.742 37.085 -1.343 0.000 1.000 0.000 -1.343 -0.000 35.742 35.742
10 49.746 0.000 37.409 38.606 -1.197 0.000 1.000 0.000 -1.197 -0.000 37.409 37.409
11 55.136 0.000 42.903 43.972 -1.070 0.000 1.000 0.000 -1.070 -0.000 42.903 42.903
12 59.194 0.000 48.408 49.228 -0.820 0.000 1.000 0.000 -0.820 -0.000 48.408 48.408
13 63.106 0.000 51.328 52.341 -1.012 0.000 1.000 0.000 -1.012 -0.000 51.328 51.328
14 68.989 0.000 57.498 58.346 -0.848 0.000 1.000 0.000 -0.848 -0.000 57.498 57.498
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 17.339
QP_gap : 17.339
Delta_QP_KS: -0.000
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 15.139 0.000 -1.749 3.414 -5.163 0.000 1.000 0.000 -5.163 -0.000 -1.749 -1.749
2 15.139 0.000 -1.749 3.414 -5.163 0.000 1.000 0.000 -5.163 -0.000 -1.749 -1.749
3 22.877 0.000 6.700 11.074 -4.374 0.000 1.000 0.000 -4.374 -0.000 6.700 6.700
4 22.877 0.000 6.701 11.074 -4.373 0.000 1.000 0.000 -4.373 -0.000 6.701 6.701
5 31.235 0.000 18.673 20.572 -1.899 0.000 1.000 0.000 -1.899 -0.000 18.673 18.673
6 31.235 0.000 18.674 20.572 -1.898 0.000 1.000 0.000 -1.898 -0.000 18.674 18.674
7 49.618 0.000 36.013 37.510 -1.497 0.000 1.000 0.000 -1.497 -0.000 36.013 36.013
8 49.618 0.000 36.013 37.510 -1.497 0.000 1.000 0.000 -1.497 -0.000 36.013 36.013
9 52.975 0.000 40.585 41.720 -1.136 0.000 1.000 0.000 -1.136 -0.000 40.585 40.585
10 52.975 0.000 40.588 41.720 -1.133 0.000 1.000 0.000 -1.133 -0.000 40.588 40.588
11 60.111 0.000 48.617 49.652 -1.035 0.000 1.000 0.000 -1.035 -0.000 48.617 48.617
12 60.111 0.000 48.617 49.652 -1.035 0.000 1.000 0.000 -1.035 -0.000 48.617 48.617
13 65.769 0.000 53.481 54.628 -1.147 0.000 1.000 0.000 -1.147 -0.000 53.481 53.481
14 65.769 0.000 53.483 54.628 -1.145 0.000 1.000 0.000 -1.145 -0.000 53.483 53.483
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.017
QP_gap : 22.017
Delta_QP_KS: 0.000
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 16.314 0.000 -0.860 4.357 -5.218 0.000 1.000 0.000 -5.218 -0.000 -0.860 -0.860
2 16.314 0.000 -0.860 4.357 -5.217 0.000 1.000 0.000 -5.217 -0.000 -0.860 -0.860
3 20.023 0.000 4.519 8.765 -4.247 0.000 1.000 0.000 -4.247 -0.000 4.519 4.519
4 20.023 0.000 4.519 8.765 -4.246 0.000 1.000 0.000 -4.246 -0.000 4.519 4.519
5 39.070 0.000 26.536 28.197 -1.661 0.000 1.000 0.000 -1.661 -0.000 26.536 26.536
6 39.070 0.000 26.538 28.197 -1.660 0.000 1.000 0.000 -1.660 -0.000 26.537 26.537
7 41.442 0.000 27.904 29.729 -1.825 0.000 1.000 0.000 -1.825 -0.000 27.904 27.904
8 41.442 0.000 27.906 29.729 -1.823 0.000 1.000 0.000 -1.823 -0.000 27.906 27.906
9 53.223 0.000 40.202 41.526 -1.324 0.000 1.000 0.000 -1.324 -0.000 40.202 40.202
10 53.223 0.000 40.204 41.526 -1.322 0.000 1.000 0.000 -1.322 -0.000 40.204 40.204
11 59.111 0.000 47.428 48.417 -0.989 0.000 1.000 0.000 -0.989 -0.000 47.428 47.428
12 59.111 0.000 47.429 48.417 -0.988 0.000 1.000 0.000 -0.988 -0.000 47.429 47.429
13 70.027 0.000 58.791 59.608 -0.817 0.000 1.000 0.000 -0.817 -0.000 58.791 58.791
14 70.027 0.000 58.793 59.608 -0.816 0.000 1.000 0.000 -0.816 -0.000 58.793 58.793
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.537
QP_gap : 10.537
Delta_QP_KS: 0.000
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 12.060 0.000 -5.284 0.235 -5.519 0.000 1.000 0.000 -5.519 -0.000 -5.284 -5.284
2 14.371 0.000 -1.635 3.157 -4.792 0.000 1.000 0.000 -4.792 -0.000 -1.635 -1.635
3 28.045 0.000 11.612 15.877 -4.265 0.000 1.000 0.000 -4.265 -0.000 11.612 11.612
4 28.045 0.000 11.613 15.877 -4.265 0.000 1.000 0.000 -4.265 -0.000 11.612 11.612
5 35.966 0.000 22.149 24.326 -2.176 0.000 1.000 0.000 -2.176 -0.000 22.149 22.149
6 38.000 0.000 24.850 26.741 -1.891 0.000 1.000 0.000 -1.891 -0.000 24.850 24.850
7 38.000 0.000 24.852 26.741 -1.889 0.000 1.000 0.000 -1.889 -0.000 24.852 24.852
8 43.123 0.000 32.176 33.191 -1.016 0.000 1.000 0.000 -1.016 -0.000 32.176 32.176
9 50.936 0.000 39.091 40.162 -1.071 0.000 1.000 0.000 -1.071 -0.000 39.091 39.091
10 54.014 0.000 41.045 42.270 -1.225 0.000 1.000 0.000 -1.225 -0.000 41.045 41.045
11 55.220 0.000 43.153 44.269 -1.116 0.000 1.000 0.000 -1.116 -0.000 43.153 43.153
12 55.220 0.000 43.155 44.269 -1.114 0.000 1.000 0.000 -1.114 -0.000 43.155 43.155
13 61.660 0.000 49.367 50.597 -1.230 0.000 1.000 0.000 -1.230 -0.000 49.367 49.367
14 61.660 0.000 49.370 50.597 -1.227 0.000 1.000 0.000 -1.227 -0.000 49.370 49.370
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.929
QP_gap : 26.929
Delta_QP_KS: -0.000
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 5.678 0.000 -11.513 -5.740 -5.773 0.000 1.000 0.000 -5.773 -0.000 -11.514 -11.514
2 31.905 0.000 15.415 19.564 -4.148 0.000 1.000 0.000 -4.148 -0.000 15.415 15.415
3 31.905 0.000 15.415 19.564 -4.148 0.000 1.000 0.000 -4.148 -0.000 15.415 15.415
4 31.905 0.000 15.416 19.564 -4.148 0.000 1.000 0.000 -4.148 -0.000 15.415 15.415
5 35.813 0.000 22.044 24.189 -2.145 0.000 1.000 0.000 -2.145 -0.000 22.044 22.044
6 35.813 0.000 22.044 24.189 -2.145 0.000 1.000 0.000 -2.145 -0.000 22.044 22.044
7 35.813 0.000 22.046 24.189 -2.143 0.000 1.000 0.000 -2.143 -0.000 22.046 22.046
8 40.406 0.000 26.668 28.630 -1.961 0.000 1.000 0.000 -1.961 -0.000 26.668 26.668
9 44.296 0.000 33.291 34.325 -1.034 0.000 1.000 0.000 -1.034 -0.000 33.291 33.291
10 53.652 0.000 41.537 43.033 -1.496 0.000 1.000 0.000 -1.496 -0.000 41.537 41.537
11 53.652 0.000 41.537 43.033 -1.496 0.000 1.000 0.000 -1.496 -0.000 41.537 41.537
12 53.652 0.000 43.028 43.826 -0.799 0.000 1.000 0.000 -0.799 -0.000 43.028 43.028
13 54.148 0.000 43.028 43.826 -0.799 0.000 1.000 0.000 -0.799 -0.000 43.028 43.028
14 54.148 0.000 43.028 43.826 -0.798 0.000 1.000 0.000 -0.798 -0.000 43.028 43.028
...
New Fermi energy : 6.263699E-01 Ha , 1.704439E+01 eV
New Exchange energy : -6.897933E-01 Ha , -1.877023E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.6284 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.2578 [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 : t45o_DS6_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.000 -0.000) for band index: 2
. kptgw no: 2; Maximum DeltaE = ( -0.000 -0.000) for band index: 4
. kptgw no: 3; Maximum DeltaE = ( -0.000 0.000) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( -0.000 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( -0.000 -0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( -0.000 -0.000) for band index: 8
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
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= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.31865
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= 10.752291 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/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t45o_DS1_WFK
P newkpt: treating 14 bands with npw= 84 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 79 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 92 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 84 for ikpt= 4 by node 0
P newkpt: treating 14 bands with npw= 76 for ikpt= 5 by node 0
P newkpt: treating 14 bands with npw= 65 for ikpt= 6 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 81.281 81.110
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 250, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.072812225775 -1.107E+01 1.650E-07 2.686E+00
ETOT 2 -11.078735240353 -5.923E-03 2.819E-09 4.039E-02
ETOT 3 -11.078828077310 -9.284E-05 1.387E-05 1.278E-03
ETOT 4 -11.078834730376 -6.653E-06 1.061E-07 2.101E-07
ETOT 5 -11.078834740298 -9.922E-09 7.786E-11 1.088E-07
ETOT 6 -11.078834740416 -1.175E-10 1.511E-11 3.037E-10
ETOT 7 -11.078834740420 -4.777E-12 6.494E-13 4.879E-12
ETOT 8 -11.078834740421 -9.948E-14 7.328E-14 4.383E-13
ETOT 9 -11.078834740420 9.770E-14 6.828E-15 8.638E-15
ETOT 10 -11.078834740420 0.000E+00 8.242E-16 4.922E-17
At SCF step 10 vres2 = 4.92E-17 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.21746614E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.21746614E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.21746614E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
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: 0.000E+00, res2: 4.922E-17, residm: 8.242E-16, diffor: null, }
etotal : -1.10788347E+01
entropy : 0.00000000E+00
fermie : 5.70011504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.21746614E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.21746614E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.21746614E-03, ]
pressure_GPa: -1.5350E+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 4.78458754
2 2.00000 4.83994201
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.969E-18; max= 82.417E-17
-0.2500 -0.2500 0.0000 1 7.85600E-19 kpt; spin; max resid(k); each band:
8.92E-20 1.57E-20 3.80E-20 3.80E-20 2.72E-19 7.86E-19 4.35E-20 4.35E-20
5.36E-19 3.39E-19 7.26E-24 7.78E-20 7.78E-20 2.86E-19
-0.2500 0.2500 0.0000 1 8.72836E-19 kpt; spin; max resid(k); each band:
1.05E-19 4.08E-20 1.26E-19 1.33E-20 4.01E-19 7.48E-22 3.62E-19 6.66E-19
1.34E-20 3.94E-19 8.73E-19 1.49E-19 2.67E-19 2.47E-19
0.5000 0.5000 0.0000 1 5.67763E-19 kpt; spin; max resid(k); each band:
2.93E-20 2.96E-20 8.78E-20 8.78E-20 5.53E-19 5.52E-19 9.20E-22 9.20E-22
5.66E-19 5.68E-19 8.83E-20 8.83E-20 1.52E-23 1.53E-23
-0.2500 0.5000 0.2500 1 8.24171E-16 kpt; spin; max resid(k); each band:
1.63E-20 1.61E-20 1.06E-19 1.07E-19 5.33E-19 5.39E-19 3.01E-19 3.03E-19
2.89E-19 2.90E-19 3.10E-19 3.13E-19 8.16E-17 8.24E-16
0.5000 0.0000 0.0000 1 6.23387E-19 kpt; spin; max resid(k); each band:
4.00E-20 1.19E-19 1.57E-20 1.56E-20 3.59E-19 2.51E-19 2.51E-19 6.10E-19
4.42E-19 6.23E-19 2.51E-19 2.51E-19 1.57E-20 1.57E-20
0.0000 0.0000 0.0000 1 9.68779E-20 kpt; spin; max resid(k); each band:
9.57E-20 1.62E-20 1.62E-20 1.62E-20 3.09E-22 3.08E-22 3.09E-22 1.90E-23
9.69E-20 3.51E-25 4.14E-25 1.57E-20 1.57E-20 1.57E-20
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 t45o_DS7_EIG
Fermi (or HOMO) energy (eV) = 15.51080 Average Vxc (eV)= -10.73311
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 14, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-8.87144 8.18283 9.32740 9.32740 19.17070 24.37898 29.21127 29.21127
34.88211 39.16543 44.51754 48.21118 48.21118 50.38475
kpt# 2, nband= 14, wtk= 0.37500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-6.36707 3.30308 5.39957 11.15122 22.79966 27.13747 28.71993 29.26300
35.64699 37.30185 42.64861 48.25991 51.26287 57.39392
kpt# 3, nband= 14, wtk= 0.09375, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-1.73087 -1.73083 6.69981 6.69981 18.61662 18.61666 35.85399 35.85399
40.24313 40.24338 48.34481 48.34481 53.51386 53.51386
kpt# 4, nband= 14, wtk= 0.18750, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-0.79453 -0.79448 4.51630 4.51631 26.44991 26.45002 27.87944 27.87960
40.07762 40.07773 47.24234 47.24244 58.68189 58.68192
kpt# 5, nband= 14, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-5.21574 -1.62516 11.68664 11.68664 22.19014 24.84848 24.84848 32.03189
38.82567 40.97870 43.02675 43.02675 49.36159 49.36159
kpt# 6, nband= 14, wtk= 0.03125, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.42388 15.51080 15.51080 15.51080 22.05230 22.05230 22.05230 26.61473
33.16355 41.60126 41.60126 42.89624 42.89624 42.89624
Total charge density [el/Bohr^3]
) Maximum= 2.7354E-01 at reduced coord. 0.1333 0.1333 0.6000
)Next maximum= 2.7354E-01 at reduced coord. 0.1333 0.6000 0.1333
) Minimum= 1.5062E-02 at reduced coord. 0.7333 0.7333 0.7333
)Next minimum= 1.5062E-02 at reduced coord. 0.8000 0.7333 0.7333
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 7.33226499095032E+00
hartree : 8.63444267414307E-01
xc : -2.85580875973132E+00
Ewald energy : -1.27864121744519E+01
psp_core : 2.80630615587074E-02
local_psp : -4.63289893014028E+00
non_local_psp+x : 9.72512803979714E-01
total_energy : -1.10788347404205E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.02289929606980E+00
Ewald energy : -1.27864121744519E+01
psp_core : 2.80630615587074E-02
xc_dc : 6.56615075865946E-01
total_energy_dc : -1.10788347409575E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.21746614E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.21746614E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.21746614E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5350E+02 GPa]
- sigma(1 1)= 1.53503128E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.53503128E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.53503128E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 10
- Number of bands treated by each node ~10
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.114103E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -6.887 -0.000 -1.140 -0.000 -1.140 0.000 -1.140 -0.000
-0.000 0.000 -2.335 -0.000 -0.700 -0.000 -0.700 -0.000 -0.700
chi0(G,G') at the 2 th omega 0.0000 31.1410 [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 -2.490 -0.000 -0.282 -0.000 -0.282 0.000 -0.282 -0.000
-0.000 0.000 -0.455 -0.000 -0.125 -0.000 -0.125 -0.000 -0.125
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 20.1468
dielectric constant without local fields = 20.6320
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 30.09 [%]
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
0.050 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
1 2 3 4 5 6 7 8 9
0.050 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
-0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
Upper and lower wings at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
0.489 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
0.000 0.005 0.005 -0.014 -0.014 0.014 0.014 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.489 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005
--------------------------------------------------------------------------------
q-point number 2 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 -7.214 -0.707 -1.075 -1.075 -0.707 -1.075 -0.707 -0.707 -1.075
0.000 -0.707 1.075 -1.075 0.707 -1.075 0.707 -0.707 1.075
2 -0.707 -4.202 0.000 -0.649 -0.000 -0.649 -0.000 0.019 0.000
0.707 0.000 -0.481 0.000 -0.219 0.000 -0.219 -0.000 0.090
chi0(G,G') at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
1 -2.306 -0.299 -0.215 -0.215 -0.299 -0.215 -0.299 -0.299 -0.215
0.000 -0.299 0.215 -0.215 0.299 -0.215 0.299 -0.299 0.215
2 -0.299 -1.703 0.000 -0.200 -0.000 -0.200 -0.000 -0.051 0.000
0.299 0.000 -0.231 0.000 -0.042 0.000 -0.042 -0.000 -0.040
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 60.14 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 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 -6.620 -0.862 -0.055 -1.067 -1.067 -0.055 -0.862 -1.067 -1.067
0.000 -0.862 0.055 -1.067 1.067 -0.055 0.862 -1.067 1.067
2 -0.862 -5.393 -0.000 -0.803 0.000 -0.588 -0.000 -0.803 -0.000
0.862 0.000 -1.533 -0.000 -0.276 0.000 -0.235 0.000 -0.276
chi0(G,G') at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
1 -1.485 -0.241 0.035 -0.213 -0.213 0.035 -0.241 -0.213 -0.213
0.000 -0.241 -0.035 -0.213 0.213 0.035 0.241 -0.213 0.213
2 -0.241 -1.867 -0.000 -0.158 0.000 -0.214 -0.000 -0.158 -0.000
0.241 0.000 -0.359 -0.000 -0.066 0.000 -0.067 0.000 -0.066
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 64.51 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 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 -6.612 -1.024 -1.021 -1.024 -1.021 -1.024 -1.021 -0.667 1.071
0.000 -1.024 1.021 -1.024 1.021 -1.024 1.021 -0.667 -1.071
2 -1.024 -7.696 0.000 -0.898 -0.000 -0.898 -0.000 -0.318 -0.000
1.024 0.000 -1.225 -0.000 -0.131 -0.000 -0.131 -0.000 -0.487
chi0(G,G') at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
1 -1.933 -0.241 -0.273 -0.241 -0.273 -0.241 -0.273 -0.253 0.182
0.000 -0.241 0.273 -0.241 0.273 -0.241 0.273 -0.253 -0.182
2 -0.241 -2.589 0.000 -0.364 -0.000 -0.364 -0.000 -0.109 -0.000
0.241 0.000 -0.261 -0.000 -0.036 -0.000 -0.036 -0.000 -0.087
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 63.18 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 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 -8.393 -0.855 -0.890 -1.190 -1.139 -1.139 -1.190 -0.890 -0.855
0.000 -0.855 0.890 -1.190 1.139 -1.139 1.190 -0.890 0.855
2 -0.855 -3.985 0.000 -0.239 -0.000 -0.120 0.000 -0.440 -0.000
0.855 0.000 -1.136 -0.000 -0.126 0.000 -0.043 0.000 -0.103
chi0(G,G') at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
1 -2.463 -0.265 -0.149 -0.327 -0.321 -0.321 -0.327 -0.149 -0.265
0.000 -0.265 0.149 -0.327 0.321 -0.321 0.327 -0.149 0.265
2 -0.265 -1.379 0.000 -0.034 -0.000 -0.076 -0.000 -0.119 -0.000
0.265 0.000 -0.224 -0.000 -0.055 0.000 -0.045 0.000 -0.046
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 58.93 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-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 -4.849 -0.898 -0.203 -0.203 -0.898 -0.898 -0.203 -0.203 -0.898
0.000 -0.898 0.203 -0.203 0.898 -0.898 0.203 -0.203 0.898
2 -0.898 -6.606 -0.000 -1.234 -0.000 -1.348 -0.000 -1.234 -0.000
0.898 0.000 -1.895 -0.000 -0.667 0.000 -0.619 -0.000 -0.667
chi0(G,G') at the 2 th omega 0.0000 31.1410 [eV]
1 2 3 4 5 6 7 8 9
1 -0.858 -0.176 -0.007 -0.007 -0.176 -0.176 -0.007 -0.007 -0.176
0.000 -0.176 0.007 -0.007 0.176 -0.176 0.007 -0.007 0.176
2 -0.176 -2.203 -0.000 -0.269 -0.000 -0.181 -0.000 -0.269 -0.000
0.176 0.000 -0.391 -0.000 -0.075 0.000 -0.098 -0.000 -0.075
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 72.96 [%]
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 8.
mkfilename : getqps/=0, take file _QPS from output of DATASET 8.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 65
number of bands 14
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 6.908
QP_gap : 8.494
Delta_QP_KS: 1.586
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
3 25.410 0.000 -19.088 4.145 0.827 -0.209 -12.358 -12.358 13.053
4 25.410 0.000 -19.086 4.132 0.827 -0.209 -12.366 -12.366 13.045
5 32.318 0.000 -8.534 -4.253 0.843 -0.186 -10.779 -10.779 21.539
6 36.633 0.000 -6.505 -5.152 0.841 -0.189 -9.802 -9.802 26.830
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 8.311
QP_gap : 10.563
Delta_QP_KS: 2.252
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
3 21.090 0.000 -19.596 4.825 0.809 -0.236 -11.948 -11.948 9.142
4 27.416 0.000 -19.163 3.944 0.832 -0.202 -12.665 -12.665 14.751
5 35.727 0.000 -7.619 -4.750 0.842 -0.188 -10.414 -10.414 25.314
6 40.758 0.000 -7.487 -5.298 0.825 -0.212 -10.546 -10.546 30.212
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 18.384
QP_gap : 18.291
Delta_QP_KS: -0.093
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
5 31.235 0.000 -8.085 -4.303 0.846 -0.182 -10.481 -10.481 20.754
6 31.235 0.000 -8.085 -4.311 0.846 -0.182 -10.486 -10.486 20.748
7 49.618 0.000 -5.828 -6.996 0.825 -0.212 -10.580 -10.580 39.039
8 49.618 0.000 -5.828 -7.005 0.825 -0.213 -10.582 -10.582 39.036
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.047
QP_gap : 20.517
Delta_QP_KS: 1.470
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
3 20.023 0.000 -19.360 5.006 0.804 -0.243 -11.543 -11.543 8.480
4 20.023 0.000 -19.361 5.002 0.804 -0.243 -11.548 -11.548 8.475
5 39.070 0.000 -7.092 -4.899 0.841 -0.190 -10.078 -10.078 28.992
6 39.070 0.000 -7.089 -4.900 0.840 -0.190 -10.077 -10.077 28.993
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 7.921
QP_gap : 9.252
Delta_QP_KS: 1.332
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
3 28.045 0.000 -19.309 3.901 0.833 -0.200 -12.838 -12.838 15.207
4 28.045 0.000 -19.308 3.909 0.833 -0.200 -12.830 -12.830 15.215
5 35.966 0.000 -8.778 -5.042 0.832 -0.202 -11.499 -11.499 24.468
6 38.000 0.000 -7.692 -4.745 0.840 -0.190 -10.453 -10.453 27.546
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.227
QP_gap : 23.548
Delta_QP_KS: -2.680
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 5.678 0.000 -25.544 12.322 0.786 -0.272 -10.391 -10.391 -4.713
2 31.905 0.000 -18.765 3.250 0.842 -0.187 -13.071 -13.071 18.834
3 31.905 0.000 -18.765 3.264 0.843 -0.187 -13.060 -13.060 18.845
...
New Fermi energy : 9.674933E-01 Ha , 2.632683E+01 eV
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 20, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 10
- Number of bands treated by each node ~10
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS6_QPS
Number of iteration(s) already performed: 5
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104205
r_s = 1.3183
omega_plasma = 31.1386 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.113863E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -5.647 -0.000 -0.910 0.000 -0.910 0.000 -0.910 -0.000
-0.000 0.000 -2.192 -0.000 -0.597 -0.000 -0.597 -0.000 -0.597
chi0(G,G') at the 2 th omega 0.0000 31.1386 [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 -2.445 -0.000 -0.278 -0.000 -0.278 0.000 -0.278 -0.000
-0.000 0.000 -0.622 -0.000 -0.148 -0.000 -0.148 -0.000 -0.148
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 6.9402
dielectric constant without local fields = 7.0974
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 32.82 [%]
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
0.144 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.144 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
-0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
0.583 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.583 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
--------------------------------------------------------------------------------
q-point number 2 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 -6.503 -0.931 -0.705 -0.705 -0.931 -0.705 -0.931 -0.931 -0.705
0.000 -0.931 0.705 -0.705 0.931 -0.705 0.931 -0.931 0.705
2 -0.931 -4.005 0.000 -0.488 -0.000 -0.488 -0.000 -0.353 0.000
0.931 0.000 -1.069 0.000 -0.068 0.000 -0.068 -0.000 -0.181
chi0(G,G') at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
1 -2.271 -0.326 -0.224 -0.224 -0.326 -0.224 -0.326 -0.326 -0.224
0.000 -0.326 0.224 -0.224 0.326 -0.224 0.326 -0.326 0.224
2 -0.326 -1.698 0.000 -0.201 -0.000 -0.201 -0.000 -0.059 0.000
0.326 0.000 -0.315 0.000 -0.048 0.000 -0.048 -0.000 -0.049
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 64.82 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 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 -4.993 -0.709 -0.005 -0.851 -0.851 -0.005 -0.709 -0.851 -0.851
0.000 -0.709 0.005 -0.851 0.851 -0.005 0.709 -0.851 0.851
2 -0.709 -4.379 -0.000 -0.612 0.000 -0.592 -0.000 -0.612 -0.000
0.709 0.000 -1.599 -0.000 -0.256 0.000 -0.239 0.000 -0.256
chi0(G,G') at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
1 -1.468 -0.264 0.061 -0.234 -0.234 0.061 -0.264 -0.234 -0.234
0.000 -0.264 -0.061 -0.234 0.234 0.061 0.264 -0.234 0.234
2 -0.264 -1.853 -0.000 -0.166 0.000 -0.213 -0.000 -0.166 -0.000
0.264 0.000 -0.489 -0.000 -0.075 0.000 -0.075 0.000 -0.075
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 70.77 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 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 -5.222 -0.913 -0.784 -0.913 -0.784 -0.913 -0.784 -0.602 0.857
0.000 -0.913 0.784 -0.913 0.784 -0.913 0.784 -0.602 -0.857
2 -0.913 -6.198 0.000 -0.873 -0.000 -0.873 -0.000 -0.306 -0.000
0.913 0.000 -1.193 0.000 -0.146 -0.000 -0.146 -0.000 -0.461
chi0(G,G') at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
1 -1.891 -0.263 -0.294 -0.263 -0.294 -0.263 -0.294 -0.273 0.244
0.000 -0.263 0.294 -0.263 0.294 -0.263 0.294 -0.273 -0.244
2 -0.263 -2.554 0.000 -0.358 -0.000 -0.358 -0.000 -0.115 -0.000
0.263 0.000 -0.357 -0.000 -0.045 0.000 -0.045 -0.000 -0.109
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 69.03 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 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 -6.664 -0.713 -0.705 -1.025 -0.984 -0.984 -1.025 -0.705 -0.713
0.000 -0.713 0.705 -1.025 0.984 -0.984 1.025 -0.705 0.713
2 -0.713 -3.349 0.000 -0.191 -0.000 -0.120 0.000 -0.347 -0.000
0.713 0.000 -1.145 -0.000 -0.144 0.000 -0.093 0.000 -0.153
chi0(G,G') at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
1 -2.420 -0.288 -0.149 -0.359 -0.347 -0.347 -0.359 -0.149 -0.288
0.000 -0.288 0.149 -0.359 0.347 -0.347 0.359 -0.149 0.288
2 -0.288 -1.388 0.000 -0.039 -0.000 -0.076 0.000 -0.119 -0.000
0.288 0.000 -0.307 -0.000 -0.061 -0.000 -0.051 0.000 -0.054
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 63.97 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-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 -3.541 -0.711 -0.133 -0.133 -0.711 -0.711 -0.134 -0.133 -0.711
0.000 -0.711 0.133 -0.133 0.711 -0.711 0.134 -0.133 0.711
2 -0.711 -5.112 -0.000 -0.855 0.000 -0.817 -0.000 -0.855 -0.000
0.711 0.000 -1.654 -0.000 -0.316 0.000 -0.448 -0.000 -0.316
chi0(G,G') at the 2 th omega 0.0000 31.1386 [eV]
1 2 3 4 5 6 7 8 9
1 -0.859 -0.199 0.002 0.002 -0.199 -0.199 0.002 0.002 -0.199
0.000 -0.199 -0.002 0.002 0.199 -0.199 -0.002 0.002 0.199
2 -0.199 -2.176 -0.000 -0.268 -0.000 -0.192 -0.000 -0.268 -0.000
0.199 0.000 -0.529 -0.000 -0.086 0.000 -0.116 -0.000 -0.086
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 81.53 [%]
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 20, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 10.
mkfilename : getqps/=0, take file _QPS from output of DATASET 6.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9800; Expected = 8.0000
average of density, n = 0.104221
r_s = 1.3182
omega_plasma = 31.1410 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t45o_DS6_QPS
Number of iteration(s) already performed: 5
Number of electrons calculated from density = 7.9787; Expected = 8.0000
average of density, n = 0.104205
r_s = 1.3183
omega_plasma = 31.1386 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9787
QP Band energy [Ha] = 1.01373951208512E+00
QP Hartree energy [Ha] = 8.02454839614376E-01
--------------------------------------------------------------------------------
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 65
number of bands 14
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 9.816
QP_gap : 9.821
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 8.156 0.000 -8.923 8.749 -25.306 8.985 0.712 -0.405 -16.710 0.962 -7.962 -7.578
2 24.851 0.000 8.099 25.649 -21.095 4.440 0.833 -0.200 -16.804 0.746 8.845 8.984
3 25.410 0.000 9.391 26.060 -19.581 3.942 0.843 -0.186 -15.801 0.868 10.259 10.413
4 25.410 0.000 9.392 26.060 -19.578 3.933 0.843 -0.186 -15.806 0.863 10.254 10.419
5 32.318 0.000 19.208 32.502 -8.232 -4.049 0.856 -0.168 -12.427 0.867 20.075 20.198
6 36.633 0.000 24.517 36.890 -6.539 -4.921 0.850 -0.176 -11.596 0.777 25.294 25.383
7 43.166 0.000 29.240 43.757 -7.753 -4.849 0.840 -0.191 -12.908 1.608 30.848 31.146
8 43.166 0.000 29.240 43.757 -7.752 -4.848 0.840 -0.191 -12.908 1.609 30.849 31.162
9 47.940 0.000 35.111 48.196 -5.983 -5.772 0.822 -0.216 -11.992 1.093 36.204 36.456
10 50.970 0.000 39.346 50.772 -4.045 -6.417 0.800 -0.250 -10.655 0.771 40.117 40.339
11 56.984 0.000 44.470 57.072 -5.574 -5.437 0.789 -0.268 -11.347 1.255 45.725 46.061
12 58.990 0.000 48.374 58.522 -2.926 -7.258 0.682 -0.467 -10.172 -0.024 48.350 48.328
13 58.990 0.000 48.374 58.522 -2.925 -7.248 0.685 -0.459 -10.165 -0.017 48.357 48.367
14 61.147 0.000 50.517 60.581 -3.024 -7.371 0.439 -1.275 -10.210 -0.146 50.371 50.227
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.697
QP_gap : 11.746
Delta_QP_KS: 0.049
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 10.624 0.000 -6.450 11.274 -24.829 8.176 0.741 -0.350 -16.931 0.793 -5.656 -5.388
2 19.893 0.000 3.278 20.584 -21.953 5.421 0.814 -0.229 -16.677 0.629 3.907 4.041
3 21.090 0.000 5.368 21.617 -19.922 4.445 0.830 -0.205 -15.608 0.640 6.008 6.113
4 27.416 0.000 11.141 28.148 -19.769 3.841 0.846 -0.181 -16.094 0.914 12.055 12.217
5 35.727 0.000 22.838 36.096 -7.631 -4.499 0.853 -0.172 -12.296 0.963 23.800 23.922
6 40.758 0.000 27.167 41.205 -7.477 -4.831 0.843 -0.187 -12.581 1.457 28.624 28.896
7 42.130 0.000 28.760 42.599 -7.506 -4.833 0.844 -0.186 -12.573 1.266 30.026 30.227
8 42.400 0.000 29.351 42.795 -6.454 -5.540 0.833 -0.201 -12.237 1.206 30.558 30.783
9 47.527 0.000 35.742 47.282 -5.373 -5.116 0.842 -0.188 -10.656 0.884 36.626 36.796
10 49.746 0.000 37.409 49.707 -4.788 -6.088 0.811 -0.233 -11.144 1.154 38.563 38.829
11 55.136 0.000 42.903 55.324 -4.279 -6.734 0.775 -0.291 -11.330 1.091 43.994 44.286
12 59.194 0.000 48.408 58.828 -3.280 -7.025 0.647 -0.547 -10.346 0.074 48.482 48.525
13 63.106 0.000 51.328 62.946 -4.051 -7.152 0.534 -0.874 -11.396 0.222 51.550 51.837
14 68.989 0.000 57.498 68.840 -3.392 -4.441 0.280 -2.575 -10.360 0.982 58.480 61.079
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 17.339
QP_gap : 18.469
Delta_QP_KS: 1.130
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 15.139 0.000 -1.749 15.811 -23.519 6.799 0.782 -0.279 -16.903 0.658 -1.092 -0.928
2 15.139 0.000 -1.749 15.811 -23.517 6.798 0.781 -0.280 -16.904 0.657 -1.092 -0.918
3 22.877 0.000 6.700 23.523 -20.354 4.541 0.833 -0.200 -15.982 0.841 7.541 7.677
4 22.877 0.000 6.701 23.523 -20.352 4.536 0.833 -0.200 -15.984 0.838 7.539 7.678
5 31.235 0.000 18.673 31.269 -7.603 -4.213 0.858 -0.165 -11.926 0.670 19.343 19.431
6 31.235 0.000 18.674 31.269 -7.602 -4.214 0.858 -0.165 -11.926 0.669 19.343 19.438
7 49.618 0.000 36.013 50.357 -5.990 -6.122 0.806 -0.241 -12.546 1.799 37.812 38.235
8 49.618 0.000 36.013 50.357 -5.990 -6.131 0.806 -0.241 -12.553 1.791 37.804 38.236
9 52.975 0.000 40.585 53.234 -4.542 -6.409 0.796 -0.257 -11.299 1.351 41.936 42.307
10 52.975 0.000 40.588 53.235 -4.531 -6.402 0.798 -0.254 -11.279 1.367 41.955 42.330
11 60.111 0.000 48.617 59.964 -4.141 -6.152 0.824 -0.214 -10.479 0.869 49.485 49.672
12 60.111 0.000 48.617 59.964 -4.140 -6.166 0.829 -0.206 -10.484 0.864 49.481 49.702
13 65.769 0.000 53.481 65.867 -4.589 -2.725 -1.299 1.770 -18.974 -6.588 46.892 58.113
14 65.769 0.000 53.483 65.867 -4.579 -2.769 -1.342 1.745 -19.142 -6.758 46.725 59.000
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.017
QP_gap : 22.376
Delta_QP_KS: 0.360
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 16.314 0.000 -0.860 17.000 -23.736 6.672 0.787 -0.271 -17.233 0.627 -0.234 -0.082
2 16.314 0.000 -0.860 17.000 -23.734 6.665 0.787 -0.271 -17.237 0.623 -0.237 -0.075
3 20.023 0.000 4.519 20.569 -19.846 4.608 0.827 -0.210 -15.379 0.671 5.190 5.299
4 20.023 0.000 4.519 20.569 -19.843 4.611 0.827 -0.210 -15.374 0.675 5.194 5.302
5 39.070 0.000 26.536 39.081 -6.650 -4.680 0.852 -0.174 -11.511 1.035 27.571 27.356
6 39.070 0.000 26.537 39.082 -6.644 -4.678 0.852 -0.174 -11.504 1.040 27.578 27.549
7 41.442 0.000 27.904 42.053 -7.303 -5.220 0.837 -0.195 -12.787 1.362 29.266 29.521
8 41.442 0.000 27.906 42.053 -7.294 -5.229 0.837 -0.195 -12.788 1.359 29.265 29.523
9 53.223 0.000 40.202 53.639 -5.297 -6.277 0.792 -0.263 -11.962 1.475 41.676 42.005
10 53.223 0.000 40.204 53.639 -5.289 -6.287 0.792 -0.263 -11.963 1.472 41.675 42.038
11 59.111 0.000 47.428 59.042 -3.958 -6.864 0.711 -0.407 -11.051 0.563 47.990 48.186
12 59.111 0.000 47.429 59.042 -3.953 -6.841 0.719 -0.391 -11.024 0.589 48.018 48.216
13 70.027 0.000 58.791 69.736 -3.270 -10.830 -0.504 2.985 -9.355 1.590 60.381 55.920
14 70.027 0.000 58.793 69.736 -3.262 -10.943 -0.472 3.120 -9.405 1.539 60.331 56.108
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.537
QP_gap : 10.455
Delta_QP_KS: -0.082
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 12.060 0.000 -5.284 12.699 -24.942 7.956 0.751 -0.331 -17.234 0.749 -4.535 -4.289
2 14.371 0.000 -1.635 14.895 -22.035 6.330 0.787 -0.271 -15.881 0.649 -0.986 -0.832
3 28.045 0.000 11.612 28.799 -19.916 3.828 0.847 -0.181 -16.256 0.931 12.543 12.692
4 28.045 0.000 11.612 28.799 -19.914 3.832 0.847 -0.181 -16.251 0.936 12.548 12.709
5 35.966 0.000 22.149 36.510 -8.712 -4.641 0.847 -0.180 -13.507 0.854 23.003 23.148
6 38.000 0.000 24.850 38.317 -7.570 -4.475 0.852 -0.173 -12.255 1.212 26.062 26.257
7 38.000 0.000 24.852 38.317 -7.562 -4.480 0.852 -0.173 -12.253 1.212 26.064 26.264
8 43.123 0.000 32.176 43.015 -4.064 -5.827 0.831 -0.203 -10.051 0.789 32.964 33.046
9 50.936 0.000 39.091 50.831 -4.283 -6.106 0.809 -0.236 -10.648 1.093 40.184 40.472
10 54.014 0.000 41.045 54.333 -4.900 -6.742 0.781 -0.280 -12.002 1.286 42.331 42.772
11 55.220 0.000 43.153 55.225 -4.466 -6.190 0.761 -0.314 -10.995 1.077 44.230 44.580
12 55.220 0.000 43.155 55.225 -4.457 -6.180 0.762 -0.312 -10.978 1.092 44.247 44.601
13 61.660 0.000 49.367 61.717 -4.922 -6.727 0.548 -0.826 -11.966 0.385 49.752 50.078
14 61.660 0.000 49.370 61.717 -4.910 -6.718 0.561 -0.782 -11.944 0.404 49.773 50.108
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 26.929
QP_gap : 26.709
Delta_QP_KS: -0.220
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 5.678 0.000 -11.514 6.244 -25.961 10.206 0.611 -0.638 -16.535 1.223 -10.291 -9.518
2 31.905 0.000 15.415 32.746 -19.445 3.285 0.856 -0.169 -16.329 1.002 16.418 16.586
3 31.905 0.000 15.415 32.746 -19.445 3.285 0.856 -0.169 -16.329 1.003 16.418 16.586
4 31.905 0.000 15.415 32.746 -19.444 3.301 0.856 -0.169 -16.314 1.017 16.432 16.603
5 35.813 0.000 22.044 36.190 -8.591 -4.087 0.853 -0.173 -12.894 1.252 23.296 23.512
6 35.813 0.000 22.044 36.190 -8.591 -4.087 0.853 -0.173 -12.894 1.252 23.296 23.512
7 35.813 0.000 22.046 36.190 -8.584 -4.094 0.853 -0.173 -12.894 1.250 23.296 23.512
8 40.406 0.000 26.668 41.123 -7.851 -5.652 0.830 -0.205 -13.665 0.790 27.458 27.620
9 44.296 0.000 33.291 43.843 -4.135 -6.052 0.826 -0.211 -10.251 0.301 33.592 33.662
10 53.652 0.000 41.537 54.230 -5.986 -4.984 0.831 -0.203 -11.261 1.432 42.969 43.259
11 53.652 0.000 41.537 54.230 -5.986 -4.984 0.831 -0.203 -11.261 1.432 42.969 43.259
12 53.652 0.000 43.028 53.146 -3.195 -6.414 0.781 -0.280 -9.721 0.397 43.425 43.537
13 54.148 0.000 43.028 53.146 -3.195 -6.414 0.781 -0.280 -9.721 0.397 43.425 43.537
14 54.148 0.000 43.028 53.146 -3.194 -6.406 0.781 -0.280 -9.714 0.404 43.432 43.546
...
New Fermi energy : 6.621027E-01 Ha , 1.801673E+01 eV
New Exchange energy : -3.179672E+00 Ha , -8.652326E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.9093 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 2.8283 [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 : t45o_DS11_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 1.609 0.000) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( 1.457 0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( -6.758 0.453) for band index: 14
. kptgw no: 4; Maximum DeltaE = ( 1.539 3.649) for band index: 14
. kptgw no: 5; Maximum DeltaE = ( 1.286 -0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( 1.432 0.000) for band index: 10
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 20, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 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 = 10
- Number of bands treated by each node ~10
rdqps: reading QP wavefunctions of the previous step
looking for file t45i_DS12_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9789; Expected = 8.0000
average of density, n = 0.104207
r_s = 1.3183
omega_plasma = 31.1389 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.113894E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -5.700 0.000 -0.923 -0.000 -0.923 -0.000 -0.923 -0.000
-0.000 0.000 -2.213 0.000 -0.639 0.000 -0.639 0.000 -0.639
chi0(G,G') at the 2 th omega 0.0000 31.1389 [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 -2.461 -0.000 -0.274 -0.000 -0.274 -0.000 -0.274 -0.000
-0.000 0.000 -0.624 0.000 -0.161 0.000 -0.161 -0.000 -0.161
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 7.0575
dielectric constant without local fields = 7.2151
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 33.05 [%]
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
0.142 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.142 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
Upper and lower wings at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
0.580 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.580 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
--------------------------------------------------------------------------------
q-point number 2 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 -6.575 -0.982 -0.755 -0.755 -0.982 -0.755 -0.982 -0.982 -0.755
0.000 -0.982 0.755 -0.755 0.982 -0.755 0.982 -0.982 0.755
2 -0.982 -4.082 0.000 -0.517 -0.000 -0.517 -0.000 -0.376 -0.000
0.982 0.000 -1.047 -0.000 -0.071 -0.000 -0.071 -0.000 -0.200
chi0(G,G') at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
1 -2.287 -0.343 -0.243 -0.243 -0.343 -0.243 -0.343 -0.343 -0.243
0.000 -0.343 0.243 -0.243 0.343 -0.243 0.343 -0.343 0.243
2 -0.343 -1.724 -0.000 -0.208 -0.000 -0.208 -0.000 -0.061 -0.000
0.343 0.000 -0.308 -0.000 -0.053 -0.000 -0.053 -0.000 -0.057
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 65.14 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 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 -5.025 -0.739 -0.045 -0.890 -0.890 -0.045 -0.739 -0.890 -0.890
0.000 -0.739 0.045 -0.890 0.890 -0.045 0.739 -0.890 0.890
2 -0.739 -4.441 -0.000 -0.637 -0.000 -0.602 -0.000 -0.637 -0.000
0.739 0.000 -1.583 0.000 -0.276 -0.000 -0.262 0.000 -0.276
chi0(G,G') at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
1 -1.472 -0.272 0.047 -0.247 -0.247 0.047 -0.272 -0.247 -0.247
0.000 -0.272 -0.047 -0.247 0.247 0.047 0.272 -0.247 0.247
2 -0.272 -1.873 -0.000 -0.170 -0.000 -0.212 0.000 -0.170 -0.000
0.272 0.000 -0.486 -0.000 -0.084 -0.000 -0.083 -0.000 -0.084
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 70.91 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 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 -5.257 -0.956 -0.828 -0.956 -0.828 -0.956 -0.828 -0.622 0.821
0.000 -0.956 0.828 -0.956 0.828 -0.956 0.828 -0.622 -0.821
2 -0.956 -6.291 0.000 -0.897 -0.000 -0.897 -0.000 -0.326 -0.000
0.956 0.000 -1.171 -0.000 -0.156 -0.000 -0.156 0.000 -0.482
chi0(G,G') at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
1 -1.899 -0.279 -0.311 -0.279 -0.311 -0.279 -0.311 -0.280 0.227
0.000 -0.279 0.311 -0.279 0.311 -0.279 0.311 -0.280 -0.227
2 -0.279 -2.584 -0.000 -0.360 -0.000 -0.360 -0.000 -0.118 -0.000
0.279 0.000 -0.349 -0.000 -0.050 0.000 -0.050 0.000 -0.115
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 69.22 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 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 -6.730 -0.760 -0.759 -1.075 -1.039 -1.039 -1.075 -0.759 -0.760
0.000 -0.760 0.759 -1.075 1.039 -1.039 1.075 -0.759 0.760
2 -0.760 -3.408 -0.000 -0.207 -0.000 -0.148 -0.000 -0.370 0.000
0.760 0.000 -1.119 0.000 -0.156 -0.000 -0.100 -0.000 -0.159
chi0(G,G') at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
1 -2.438 -0.304 -0.167 -0.379 -0.369 -0.369 -0.379 -0.167 -0.304
0.000 -0.304 0.167 -0.379 0.369 -0.369 0.379 -0.167 0.304
2 -0.304 -1.410 -0.000 -0.042 -0.000 -0.083 -0.000 -0.123 -0.000
0.304 0.000 -0.300 -0.000 -0.067 -0.000 -0.056 0.000 -0.058
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 64.28 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-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 -3.563 -0.733 -0.164 -0.164 -0.733 -0.733 -0.164 -0.164 -0.733
0.000 -0.733 0.164 -0.164 0.733 -0.733 0.164 -0.164 0.733
2 -0.733 -5.183 -0.000 -0.873 -0.000 -0.843 -0.000 -0.873 -0.000
0.733 0.000 -1.647 0.000 -0.344 -0.000 -0.477 -0.000 -0.344
chi0(G,G') at the 2 th omega 0.0000 31.1389 [eV]
1 2 3 4 5 6 7 8 9
1 -0.861 -0.204 -0.007 -0.007 -0.204 -0.204 -0.007 -0.007 -0.204
0.000 -0.204 0.007 -0.007 0.204 -0.204 0.007 -0.007 0.204
2 -0.204 -2.197 -0.000 -0.268 -0.000 -0.194 -0.000 -0.268 -0.000
0.204 0.000 -0.527 0.000 -0.096 0.000 -0.127 -0.000 -0.096
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 81.56 [%]
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
mkfilename : getscr/=0, take file _SCR from output of DATASET 12.
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/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 7.9789; Expected = 8.0000
average of density, n = 0.104207
r_s = 1.3183
omega_plasma = 31.1389 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.5415 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1058 [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:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 65
number of plane-waves for SigmaC and W 15
number of plane-waves for wavefunctions 65
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 15
dimension of the eps^-1 matrix used 15
number of plane-waves for wavefunctions 65
number of bands 14
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 13, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.541
QP_gap : 6.835
Delta_QP_KS: 0.293
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 15.511 -13.257 -15.401 3.292 0.854 -0.170 -12.276 0.980 16.491
5 22.052 -12.103 -6.464 -4.143 0.851 -0.175 -10.830 1.273 23.326
...
--- !SelfEnergy_ee
iteration_state: {dtset: 13, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 11.917
QP_gap : 11.734
Delta_QP_KS: -0.183
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 6.700 -12.484 -16.026 4.553 0.832 -0.203 -11.643 0.841 7.541
5 18.617 -10.726 -5.755 -4.204 0.858 -0.165 -10.068 0.658 19.275
...
== 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
diemac 1.20000000E+01
ecut1 8.00000000E+00 Hartree
ecut2 6.95097571E+00 Hartree
ecut3 6.95097571E+00 Hartree
ecut4 6.95097571E+00 Hartree
ecut5 6.95097571E+00 Hartree
ecut6 6.95097571E+00 Hartree
ecut7 8.00000000E+00 Hartree
ecut8 6.95097571E+00 Hartree
ecut9 6.95097571E+00 Hartree
ecut10 6.95097571E+00 Hartree
ecut11 6.95097571E+00 Hartree
ecut12 6.95097571E+00 Hartree
ecut13 6.95097571E+00 Hartree
ecuteps 1.73774393E+00 Hartree
ecutsigx 6.95097571E+00 Hartree
ecutwfn 6.95097571E+00 Hartree
enunit 1
etotal1 -7.5685331242E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
etotal7 -1.1078834740E+01
etotal8 0.0000000000E+00
etotal9 0.0000000000E+00
etotal10 0.0000000000E+00
etotal11 0.0000000000E+00
etotal12 0.0000000000E+00
etotal13 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
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getqps1 -1
getqps2 -1
getqps3 -1
getqps4 -1
getqps5 -1
getqps6 -1
getqps7 -1
getqps8 -1
getqps9 -1
getqps10 6
getqps11 6
getqps12 0
getqps13 0
getscr1 0
getscr2 0
getscr3 0
getscr4 0
getscr5 0
getscr6 0
getscr7 0
getscr8 0
getscr9 -1
getscr10 0
getscr11 -1
getscr12 0
getscr13 -1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
getwfk6 1
getwfk7 1
getwfk8 1
getwfk9 1
getwfk10 1
getwfk11 1
getwfk12 7
getwfk13 7
gwcalctyp1 25
gwcalctyp2 25
gwcalctyp3 25
gwcalctyp4 25
gwcalctyp5 25
gwcalctyp6 25
gwcalctyp7 25
gwcalctyp8 0
gwcalctyp9 0
gwcalctyp10 20
gwcalctyp11 20
gwcalctyp12 20
gwcalctyp13 0
gw_qprange1 -14
gw_qprange2 -14
gw_qprange3 -14
gw_qprange4 -14
gw_qprange5 -14
gw_qprange6 -14
gw_qprange7 -14
gw_qprange8 -14
gw_qprange9 0
gw_qprange10 -14
gw_qprange11 -14
gw_qprange12 -14
gw_qprange13 0
istwfk 0 0 1 0 1 1
ixc1 0
ixc2 0
ixc3 0
ixc4 0
ixc5 0
ixc6 0
ixc7 -428
ixc8 0
ixc9 0
ixc10 0
ixc11 0
ixc12 0
ixc13 -428
ixc_sigma -428
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13
kpt -2.50000000E-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
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf3 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf4 -2.50000000E-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
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-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 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-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 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf5 -2.50000000E-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
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 -2.50000000E-01
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kptns_hf6 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 -2.50000000E-01
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kptns_hf13 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 14
nbandhf 4
ndtset 13
ngfft1 15 15 15
ngfft2 12 12 12
ngfft3 12 12 12
ngfft4 12 12 12
ngfft5 12 12 12
ngfft6 12 12 12
ngfft7 15 15 15
ngfft8 12 12 12
ngfft9 12 12 12
ngfft10 12 12 12
ngfft11 12 12 12
ngfft12 12 12 12
ngfft13 12 12 12
nkpt 6
nkpthf 32
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npweps2 15
npweps3 15
npweps4 15
npweps5 15
npweps6 15
npweps7 0
npweps8 15
npweps9 15
npweps10 15
npweps11 15
npweps12 15
npweps13 15
npwsigx1 0
npwsigx2 65
npwsigx3 65
npwsigx4 65
npwsigx5 65
npwsigx6 65
npwsigx7 0
npwsigx8 65
npwsigx9 65
npwsigx10 65
npwsigx11 65
npwsigx12 65
npwsigx13 65
npwwfn1 0
npwwfn2 65
npwwfn3 65
npwwfn4 65
npwwfn5 65
npwwfn6 65
npwwfn7 0
npwwfn8 65
npwwfn9 65
npwwfn10 65
npwwfn11 65
npwwfn12 65
npwwfn13 65
nstep 250
nsym 48
ntypat 1
occ 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
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
optdriver5 4
optdriver6 4
optdriver7 0
optdriver8 3
optdriver9 4
optdriver10 3
optdriver11 4
optdriver12 3
optdriver13 4
prtvol 2
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 -7.3269395978E-03 -7.3269395978E-03 -7.3269395978E-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
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 5.2174661389E-03 5.2174661389E-03 5.2174661389E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
symsigma 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-15
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
usefock5 1
usefock6 1
usefock7 1
usefock8 0
usefock9 0
usefock10 0
usefock11 0
usefock12 0
usefock13 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [5] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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