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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_t44/t44.abi
- output file -> t44.abo
- root for input files -> t44i
- root for output files -> t44o
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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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 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 = 4
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.838 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.
================================================================================
--------------------------------------------------------------------------------
------------- 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
ecut 8.00000000E+00 Hartree
ecuteps 2.00000000E+00 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn 8.00000000E+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 11
ixc2 11
ixc3 11
ixc4 11
ixc5 11
ixc6 11
ixc7 -428
ixc8 11
ixc9 11
ixc10 11
ixc11 11
ixc12 11
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
ngfft 15 15 15
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
pawecutdg 4.00000000E+01 Hartree
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: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 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/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
1.04776384E+02 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 -11.728216697157 -1.173E+01 1.433E-02 1.559E+00
ETOT 2 -11.729558941815 -1.342E-03 6.799E-04 3.389E-03
ETOT 3 -11.729560116512 -1.175E-06 2.913E-05 5.009E-05
ETOT 4 -11.729560133945 -1.743E-08 3.706E-06 1.033E-06
ETOT 5 -11.729560134278 -3.327E-10 1.743E-07 7.567E-10
ETOT 6 -11.729560134278 -2.416E-13 3.165E-08 6.238E-13
ETOT 7 -11.729560134278 5.862E-14 1.644E-09 5.555E-16
At SCF step 7 vres2 = 5.56E-16 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.85646418E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.85646418E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.85646418E-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: 5.862E-14, res2: 5.555E-16, residm: 1.644E-09, diffor: null, }
etotal : -1.17295601E+01
entropy : 0.00000000E+00
fermie : 3.96241984E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.85646418E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.85646418E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.85646418E-03, ]
pressure_GPa: -1.4288E+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
- [ -6.54481083E-25, 2.48926657E-41, 6.54481083E-25, ]
- [ 6.54481083E-25, -2.48926657E-41, -6.54481083E-25, ]
force_length_stats: {min: 9.25576024E-25, max: 9.25576024E-25, mean: 9.25576024E-25, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80712507
2 2.00000 4.86139611
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.136E-12; max= 16.435E-10
-0.2500 -0.2500 0.0000 1 6.71691E-18 kpt; spin; max resid(k); each band:
3.99E-20 2.03E-19 1.58E-18 1.58E-18 2.51E-18 1.91E-18 2.93E-18 2.89E-18
3.58E-18 2.54E-18 1.80E-19 5.49E-18 5.34E-18 6.72E-18
-0.2500 0.2500 0.0000 1 8.19306E-11 kpt; spin; max resid(k); each band:
1.83E-19 2.24E-19 2.18E-18 2.57E-19 1.42E-18 8.85E-20 5.85E-18 2.16E-18
2.70E-19 1.05E-17 1.98E-18 3.54E-18 1.51E-17 8.19E-11
0.5000 0.5000 0.0000 1 5.27023E-19 kpt; spin; max resid(k); each band:
1.93E-20 2.07E-20 2.31E-19 2.33E-19 4.83E-19 5.09E-19 5.99E-20 1.08E-19
5.27E-19 4.20E-19 2.80E-19 2.31E-19 1.52E-21 1.69E-21
-0.2500 0.5000 0.2500 1 1.64353E-09 kpt; spin; max resid(k); each band:
1.45E-19 8.11E-20 8.94E-19 3.92E-19 2.78E-18 2.95E-18 1.98E-19 2.83E-19
1.74E-17 1.62E-17 9.09E-20 7.91E-20 3.86E-10 1.64E-09
0.5000 0.0000 0.0000 1 1.50560E-18 kpt; spin; max resid(k); each band:
6.01E-20 1.77E-19 1.42E-18 1.42E-18 6.11E-19 5.33E-19 5.29E-19 1.25E-18
8.89E-19 1.45E-18 5.23E-19 5.15E-19 1.51E-18 1.50E-18
0.0000 0.0000 0.0000 1 4.83046E-18 kpt; spin; max resid(k); each band:
1.81E-20 4.68E-18 4.68E-18 4.67E-18 3.29E-20 3.29E-20 3.33E-20 1.21E-19
3.51E-20 6.73E-19 3.30E-21 4.75E-18 4.75E-18 4.83E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.1835E-24; max dE/dt= 1.3235E-23; 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= 5.3438157E-25 6.5448108E-25 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= 2.7479003E-23 3.3654768E-23 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 t44o_DS1_EIG
Fermi (or HOMO) energy (eV) = 10.78229 Average Vxc (eV)= -13.50929
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 14, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-10.35761 4.89029 5.22100 5.22102 14.04147 19.46615 22.59342 22.59344
29.77268 33.02392 39.20659 42.35599 42.35603 45.04340
kpt# 2, nband= 14, wtk= 0.37500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-8.03907 0.42445 1.76036 6.84579 17.61888 20.73216 22.92967 23.77440
30.35580 30.76702 36.04947 42.90346 45.65234 51.73520
kpt# 3, nband= 14, wtk= 0.09375, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-3.92780 -3.92771 2.83878 2.83880 13.90723 13.90725 28.49091 28.49094
33.68295 33.68338 42.55396 42.55401 47.99023 47.99034
kpt# 4, nband= 14, wtk= 0.18750, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-2.92995 -2.92982 0.84474 0.84475 20.67565 20.67577 22.25727 22.25746
33.07522 33.07532 41.06361 41.06369 53.06174 53.06190
kpt# 5, nband= 14, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-6.80532 -4.36560 7.29402 7.29403 18.19025 18.88140 18.88143 25.93491
32.48457 34.88304 36.73984 36.73986 43.92663 43.92667
kpt# 6, nband= 14, wtk= 0.03125, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-12.64347 10.78229 10.78229 10.78229 16.01371 16.01371 16.01373 23.35749
28.57513 36.32216 36.32216 37.16387 37.16387 37.16391
Total charge density [el/Bohr^3]
) Maximum= 2.7776E-01 at reduced coord. 0.1333 0.1333 0.6000
)Next maximum= 2.7776E-01 at reduced coord. 0.1333 0.6000 0.1333
) Minimum= 1.5001E-02 at reduced coord. 0.7333 0.7333 0.7333
)Next minimum= 1.5001E-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 : 7.42746153805544E+00
hartree : 8.53940825218230E-01
xc : -4.27325480542850E+00
Ewald energy : -1.27864121744519E+01
psp_core : 1.36841387056176E+00
local_psp : -3.60688076094452E+00
non_local_psp : -7.12828627288616E-01
total_energy : -1.17295601342781E+01
total_energy_eV : -3.19177563322795E+02
band_energy : 1.00056854390748E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.85646418E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.85646418E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.85646418E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4288E+02 GPa]
- sigma(1 1)= 1.42882085E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.42882085E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.42882085E+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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS1_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.00056854390748E-01
QP Hartree energy [Ha] = 8.53940825218230E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 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 : 8.820
QP_gap : 10.533
Delta_QP_KS: 1.713
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 -10.358 -14.994 -10.358 -7.387 -5.580 0.000 1.000 0.000 -5.580 -2.610 -12.967 -12.968
2 4.890 -16.441 4.890 8.244 -4.582 0.000 1.000 0.000 -4.582 -1.228 3.662 3.662
3 5.221 -15.988 5.221 8.461 -4.277 0.000 1.000 0.000 -4.277 -1.037 4.184 4.180
4 5.221 -15.988 5.221 8.461 -4.278 0.000 1.000 0.000 -4.278 -1.038 4.183 4.181
5 14.041 -14.323 14.041 16.834 -2.118 0.000 1.000 0.000 -2.118 0.675 14.716 14.713
6 19.466 -13.404 19.466 22.021 -1.624 0.000 1.000 0.000 -1.624 0.931 20.397 20.386
7 22.593 -16.100 22.593 25.854 -1.970 0.000 1.000 0.000 -1.970 1.290 23.884 23.885
8 22.593 -16.100 22.593 25.854 -1.970 0.000 1.000 0.000 -1.970 1.291 23.884 23.885
9 29.773 -14.790 29.773 32.692 -1.491 0.000 1.000 0.000 -1.491 1.428 31.201 31.212
10 33.024 -12.983 33.024 35.482 -1.027 0.000 1.000 0.000 -1.027 1.432 34.456 34.459
11 39.207 -13.899 39.207 41.889 -1.391 0.000 1.000 0.000 -1.391 1.292 40.498 40.498
12 42.356 -11.595 42.356 44.467 -0.733 0.000 1.000 0.000 -0.733 1.378 43.734 43.735
13 42.356 -11.595 42.356 44.467 -0.733 0.000 1.000 0.000 -0.733 1.378 43.734 43.736
14 45.043 -11.538 45.043 47.106 -0.800 0.000 1.000 0.000 -0.800 1.263 46.307 46.307
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 10.773
QP_gap : 12.625
Delta_QP_KS: 1.852
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 -8.039 -15.188 -8.039 -5.018 -5.447 0.000 1.000 0.000 -5.447 -2.426 -10.465 -10.467
2 0.424 -15.830 0.424 3.618 -4.797 0.000 1.000 0.000 -4.797 -1.604 -1.179 -1.180
3 1.760 -15.147 1.760 4.777 -4.351 0.000 1.000 0.000 -4.351 -1.334 0.426 0.426
4 6.846 -16.289 6.846 10.168 -4.311 0.000 1.000 0.000 -4.311 -0.990 5.856 5.856
5 17.619 -14.280 17.619 20.402 -1.920 0.000 1.000 0.000 -1.920 0.863 18.481 18.475
6 20.732 -15.553 20.732 23.844 -1.908 0.000 1.000 0.000 -1.908 1.203 21.936 21.936
7 22.930 -15.392 22.930 26.009 -1.920 0.000 1.000 0.000 -1.920 1.159 24.089 24.077
8 23.774 -15.142 23.774 26.775 -1.633 0.000 1.000 0.000 -1.633 1.367 25.141 25.138
9 30.356 -12.698 30.356 32.748 -1.371 0.000 1.000 0.000 -1.371 1.021 31.377 31.377
10 30.767 -13.707 30.767 33.414 -1.214 0.000 1.000 0.000 -1.214 1.433 32.200 32.213
11 36.049 -14.457 36.049 38.885 -1.086 0.000 1.000 0.000 -1.086 1.750 37.799 37.804
12 42.903 -11.735 42.903 45.056 -0.810 0.000 1.000 0.000 -0.810 1.343 44.246 44.247
13 45.652 -13.099 45.652 48.126 -1.024 0.000 1.000 0.000 -1.024 1.449 47.102 47.107
14 51.735 -13.146 51.735 54.240 -0.882 0.000 1.000 0.000 -0.882 1.622 53.357 53.358
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 11.068
QP_gap : 12.959
Delta_QP_KS: 1.891
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.928 -15.591 -3.928 -0.800 -5.160 0.000 1.000 0.000 -5.160 -2.032 -5.960 -5.961
2 -3.928 -15.591 -3.928 -0.800 -5.160 0.000 1.000 0.000 -5.160 -2.032 -5.960 -5.961
3 2.839 -15.802 2.839 6.030 -4.454 0.000 1.000 0.000 -4.454 -1.263 1.576 1.575
4 2.839 -15.802 2.839 6.030 -4.455 0.000 1.000 0.000 -4.455 -1.264 1.575 1.576
5 13.907 -13.429 13.907 16.470 -1.936 0.000 1.000 0.000 -1.936 0.627 14.535 14.530
6 13.907 -13.429 13.907 16.470 -1.935 0.000 1.000 0.000 -1.935 0.628 14.535 14.530
7 28.491 -16.585 28.491 31.872 -1.547 0.000 1.000 0.000 -1.547 1.834 30.325 30.325
8 28.491 -16.585 28.491 31.872 -1.547 0.000 1.000 0.000 -1.547 1.834 30.325 30.325
9 33.683 -14.831 33.683 36.620 -1.167 0.000 1.000 0.000 -1.167 1.770 35.453 35.458
10 33.683 -14.831 33.683 36.621 -1.167 0.000 1.000 0.000 -1.167 1.770 35.453 35.461
11 42.554 -13.122 42.554 45.082 -1.097 0.000 1.000 0.000 -1.097 1.431 43.985 43.985
12 42.554 -13.122 42.554 45.082 -1.097 0.000 1.000 0.000 -1.097 1.431 43.985 43.985
13 47.990 -13.948 47.990 50.685 -1.146 0.000 1.000 0.000 -1.146 1.549 49.539 49.538
14 47.990 -13.948 47.990 50.685 -1.146 0.000 1.000 0.000 -1.146 1.549 49.539 49.540
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.831
QP_gap : 22.169
Delta_QP_KS: 2.338
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 -2.930 -15.924 -2.930 0.282 -5.216 0.000 1.000 0.000 -5.216 -2.004 -4.934 -4.935
2 -2.930 -15.924 -2.930 0.282 -5.216 0.000 1.000 0.000 -5.216 -2.005 -4.934 -4.934
3 0.845 -14.886 0.845 3.797 -4.324 0.000 1.000 0.000 -4.324 -1.373 -0.528 -0.529
4 0.845 -14.886 0.845 3.797 -4.324 0.000 1.000 0.000 -4.324 -1.373 -0.528 -0.529
5 20.676 -13.787 20.676 23.342 -1.700 0.000 1.000 0.000 -1.700 0.965 21.641 21.633
6 20.676 -13.786 20.676 23.342 -1.700 0.000 1.000 0.000 -1.700 0.966 21.641 21.634
7 22.257 -15.722 22.257 25.408 -1.836 0.000 1.000 0.000 -1.836 1.315 23.573 23.565
8 22.257 -15.722 22.257 25.409 -1.836 0.000 1.000 0.000 -1.836 1.316 23.573 23.567
9 33.075 -15.280 33.075 36.133 -1.340 0.000 1.000 0.000 -1.340 1.717 34.792 34.800
10 33.075 -15.280 33.075 36.133 -1.340 0.000 1.000 0.000 -1.340 1.717 34.792 34.801
11 41.064 -13.293 41.064 43.615 -1.017 0.000 1.000 0.000 -1.017 1.534 42.597 42.604
12 41.064 -13.293 41.064 43.615 -1.018 0.000 1.000 0.000 -1.018 1.534 42.598 42.605
13 53.062 -12.682 53.062 55.442 -0.857 0.000 1.000 0.000 -0.857 1.523 54.585 54.585
14 53.062 -12.682 53.062 55.442 -0.857 0.000 1.000 0.000 -0.857 1.523 54.585 54.587
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.896
QP_gap : 12.761
Delta_QP_KS: 1.865
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.805 -15.648 -6.805 -3.666 -5.510 0.000 1.000 0.000 -5.510 -2.372 -9.177 -9.177
2 -4.366 -14.638 -4.366 -1.482 -4.804 0.000 1.000 0.000 -4.804 -1.921 -6.286 -6.288
3 7.294 -16.391 7.294 10.642 -4.329 0.000 1.000 0.000 -4.329 -0.981 6.313 6.313
4 7.294 -16.391 7.294 10.642 -4.329 0.000 1.000 0.000 -4.329 -0.981 6.313 6.313
5 18.190 -15.320 18.190 21.233 -2.159 0.000 1.000 0.000 -2.159 0.884 19.074 19.070
6 18.881 -14.721 18.881 21.781 -1.933 0.000 1.000 0.000 -1.933 0.967 19.848 19.839
7 18.881 -14.721 18.881 21.781 -1.934 0.000 1.000 0.000 -1.934 0.965 19.847 19.841
8 25.935 -12.822 25.935 28.346 -1.120 0.000 1.000 0.000 -1.120 1.291 27.226 27.204
9 32.485 -13.540 32.485 35.092 -1.107 0.000 1.000 0.000 -1.107 1.500 33.984 33.990
10 34.883 -14.627 34.883 37.759 -1.163 0.000 1.000 0.000 -1.163 1.713 36.596 36.618
11 36.740 -13.659 36.740 39.374 -1.131 0.000 1.000 0.000 -1.131 1.503 38.243 38.248
12 36.740 -13.659 36.740 39.374 -1.132 0.000 1.000 0.000 -1.132 1.502 38.242 38.250
13 43.927 -13.901 43.927 46.631 -1.249 0.000 1.000 0.000 -1.249 1.455 45.382 45.380
14 43.927 -13.901 43.927 46.631 -1.250 0.000 1.000 0.000 -1.250 1.454 45.381 45.383
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.231
QP_gap : 6.840
Delta_QP_KS: 1.609
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 -12.643 -14.824 -12.643 -9.715 -5.733 0.000 1.000 0.000 -5.733 -2.805 -15.448 -15.448
2 10.782 -16.749 10.782 14.227 -4.206 0.000 1.000 0.000 -4.206 -0.762 10.021 10.019
3 10.782 -16.749 10.782 14.227 -4.206 0.000 1.000 0.000 -4.206 -0.762 10.021 10.019
4 10.782 -16.749 10.782 14.227 -4.206 0.000 1.000 0.000 -4.206 -0.762 10.021 10.020
5 16.014 -15.243 16.014 19.046 -2.185 0.000 1.000 0.000 -2.185 0.847 16.861 16.860
6 16.014 -15.243 16.014 19.046 -2.185 0.000 1.000 0.000 -2.185 0.847 16.861 16.860
7 16.014 -15.243 16.014 19.046 -2.186 0.000 1.000 0.000 -2.186 0.846 16.860 16.862
8 23.357 -15.643 23.357 26.467 -1.872 0.000 1.000 0.000 -1.872 1.238 24.595 24.595
9 28.575 -11.695 28.575 30.696 -1.061 0.000 1.000 0.000 -1.061 1.060 29.635 29.636
10 36.322 -13.873 36.322 38.998 -1.494 0.000 1.000 0.000 -1.494 1.181 37.503 37.503
11 36.322 -13.873 36.322 38.998 -1.494 0.000 1.000 0.000 -1.494 1.181 37.503 37.503
12 37.164 -11.412 37.164 39.228 -0.806 0.000 1.000 0.000 -0.806 1.258 38.422 38.423
13 37.164 -11.412 37.164 39.228 -0.806 0.000 1.000 0.000 -0.806 1.258 38.422 38.423
14 37.164 -11.412 37.164 39.228 -0.806 0.000 1.000 0.000 -0.806 1.258 38.422 38.423
...
New Fermi energy : 4.510811E-01 Ha , 1.227454E+01 eV
New Exchange energy : -6.954724E-01 Ha , -1.892477E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8401 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5099 [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 : t44o_DS2_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.610 0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -2.426 0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -2.032 0.000) for band index: 2
. kptgw no: 4; Maximum DeltaE = ( -2.005 0.000) for band index: 2
. kptgw no: 5; Maximum DeltaE = ( -2.372 0.000) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -2.805 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS2_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -3.64446286416605E-01
QP Hartree energy [Ha] = 8.60011492323727E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 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 : 10.532
QP_gap : 10.535
Delta_QP_KS: 0.003
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 -10.358 -14.994 -12.968 -7.366 -5.588 0.000 1.000 0.000 -5.588 0.015 -12.953 -12.953
2 4.890 -16.441 3.662 8.268 -4.592 0.000 1.000 0.000 -4.592 0.014 3.676 3.676
3 5.221 -15.988 4.180 8.484 -4.288 0.000 1.000 0.000 -4.288 0.016 4.196 4.196
4 5.221 -15.988 4.181 8.484 -4.288 0.000 1.000 0.000 -4.288 0.016 4.197 4.197
5 14.041 -14.323 14.713 16.831 -2.099 0.000 1.000 0.000 -2.099 0.019 14.732 14.732
6 19.466 -13.404 20.386 21.997 -1.599 0.000 1.000 0.000 -1.599 0.011 20.398 20.398
7 22.593 -16.100 23.885 25.868 -1.962 0.000 1.000 0.000 -1.962 0.021 23.906 23.906
8 22.593 -16.100 23.885 25.868 -1.962 0.000 1.000 0.000 -1.962 0.021 23.906 23.906
9 29.773 -14.790 31.212 32.738 -1.511 0.000 1.000 0.000 -1.511 0.015 31.227 31.227
10 33.024 -12.983 34.459 35.501 -1.031 0.000 1.000 0.000 -1.031 0.011 34.471 34.471
11 39.207 -13.899 40.498 41.896 -1.391 0.000 1.000 0.000 -1.391 0.008 40.506 40.506
12 42.356 -11.595 43.735 44.469 -0.733 0.000 1.000 0.000 -0.733 0.001 43.736 43.736
13 42.356 -11.595 43.736 44.469 -0.732 0.000 1.000 0.000 -0.732 0.001 43.736 43.736
14 45.043 -11.538 46.307 47.110 -0.800 0.000 1.000 0.000 -0.800 0.003 46.310 46.310
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.619
QP_gap : 12.620
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 -8.039 -15.188 -10.467 -4.995 -5.457 0.000 1.000 0.000 -5.457 0.015 -10.452 -10.452
2 0.424 -15.830 -1.180 3.641 -4.807 0.000 1.000 0.000 -4.807 0.014 -1.166 -1.166
3 1.760 -15.147 0.426 4.794 -4.352 0.000 1.000 0.000 -4.352 0.017 0.442 0.442
4 6.846 -16.289 5.856 10.192 -4.320 0.000 1.000 0.000 -4.320 0.016 5.872 5.872
5 17.619 -14.280 18.475 20.389 -1.898 0.000 1.000 0.000 -1.898 0.016 18.491 18.491
6 20.732 -15.553 21.936 23.860 -1.904 0.000 1.000 0.000 -1.904 0.021 21.956 21.956
7 22.930 -15.392 24.077 25.996 -1.903 0.000 1.000 0.000 -1.903 0.016 24.093 24.093
8 23.774 -15.142 25.138 26.784 -1.628 0.000 1.000 0.000 -1.628 0.018 25.156 25.156
9 30.356 -12.698 31.377 32.749 -1.369 0.000 1.000 0.000 -1.369 0.003 31.380 31.380
10 30.767 -13.707 32.213 33.446 -1.220 0.000 1.000 0.000 -1.220 0.013 32.226 32.226
11 36.049 -14.457 37.804 38.920 -1.099 0.000 1.000 0.000 -1.099 0.016 37.820 37.820
12 42.903 -11.735 44.247 45.059 -0.811 0.000 1.000 0.000 -0.811 0.001 44.248 44.248
13 45.652 -13.099 47.107 48.142 -1.028 0.000 1.000 0.000 -1.028 0.007 47.114 47.114
14 51.735 -13.146 53.358 54.246 -0.881 0.000 1.000 0.000 -0.881 0.007 53.365 53.365
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.954
QP_gap : 12.951
Delta_QP_KS: -0.003
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.928 -15.591 -5.961 -0.776 -5.171 0.000 1.000 0.000 -5.171 0.015 -5.946 -5.946
2 -3.928 -15.591 -5.961 -0.776 -5.170 0.000 1.000 0.000 -5.170 0.015 -5.946 -5.946
3 2.839 -15.802 1.575 6.047 -4.456 0.000 1.000 0.000 -4.456 0.016 1.591 1.591
4 2.839 -15.802 1.576 6.047 -4.455 0.000 1.000 0.000 -4.455 0.016 1.592 1.592
5 13.907 -13.429 14.530 16.455 -1.912 0.000 1.000 0.000 -1.912 0.013 14.543 14.543
6 13.907 -13.429 14.530 16.455 -1.912 0.000 1.000 0.000 -1.912 0.013 14.543 14.543
7 28.491 -16.585 30.325 31.896 -1.548 0.000 1.000 0.000 -1.548 0.023 30.348 30.348
8 28.491 -16.585 30.325 31.896 -1.548 0.000 1.000 0.000 -1.548 0.023 30.348 30.348
9 33.683 -14.831 35.458 36.657 -1.181 0.000 1.000 0.000 -1.181 0.018 35.476 35.476
10 33.683 -14.831 35.461 36.657 -1.178 0.000 1.000 0.000 -1.178 0.018 35.479 35.479
11 42.554 -13.122 43.985 45.092 -1.100 0.000 1.000 0.000 -1.100 0.007 43.992 43.992
12 42.554 -13.122 43.985 45.092 -1.100 0.000 1.000 0.000 -1.100 0.007 43.992 43.992
13 47.990 -13.948 49.538 50.692 -1.147 0.000 1.000 0.000 -1.147 0.007 49.545 49.545
14 47.990 -13.948 49.540 50.692 -1.145 0.000 1.000 0.000 -1.145 0.007 49.548 49.548
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.161
QP_gap : 22.156
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 -2.930 -15.924 -4.935 0.302 -5.223 0.000 1.000 0.000 -5.223 0.014 -4.921 -4.921
2 -2.930 -15.924 -4.934 0.302 -5.223 0.000 1.000 0.000 -5.223 0.014 -4.921 -4.921
3 0.845 -14.886 -0.529 3.819 -4.330 0.000 1.000 0.000 -4.330 0.018 -0.512 -0.512
4 0.845 -14.886 -0.529 3.819 -4.330 0.000 1.000 0.000 -4.330 0.018 -0.511 -0.511
5 20.676 -13.787 21.633 23.326 -1.682 0.000 1.000 0.000 -1.682 0.012 21.645 21.645
6 20.676 -13.786 21.634 23.327 -1.680 0.000 1.000 0.000 -1.680 0.012 21.646 21.646
7 22.257 -15.722 23.565 25.417 -1.833 0.000 1.000 0.000 -1.833 0.019 23.584 23.584
8 22.257 -15.722 23.567 25.417 -1.831 0.000 1.000 0.000 -1.831 0.019 23.586 23.586
9 33.075 -15.280 34.800 36.168 -1.350 0.000 1.000 0.000 -1.350 0.018 34.817 34.817
10 33.075 -15.280 34.801 36.168 -1.348 0.000 1.000 0.000 -1.348 0.018 34.819 34.819
11 41.064 -13.293 42.604 43.633 -1.022 0.000 1.000 0.000 -1.022 0.008 42.611 42.611
12 41.064 -13.293 42.605 43.633 -1.021 0.000 1.000 0.000 -1.021 0.008 42.613 42.613
13 53.062 -12.682 54.585 55.449 -0.859 0.000 1.000 0.000 -0.859 0.006 54.590 54.590
14 53.062 -12.682 54.587 55.449 -0.857 0.000 1.000 0.000 -0.857 0.006 54.592 54.592
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 12.757
QP_gap : 12.759
Delta_QP_KS: 0.002
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.805 -15.648 -9.177 -3.646 -5.517 0.000 1.000 0.000 -5.517 0.014 -9.163 -9.163
2 -4.366 -14.638 -6.288 -1.462 -4.809 0.000 1.000 0.000 -4.809 0.017 -6.271 -6.271
3 7.294 -16.391 6.313 10.666 -4.338 0.000 1.000 0.000 -4.338 0.015 6.328 6.328
4 7.294 -16.391 6.313 10.666 -4.338 0.000 1.000 0.000 -4.338 0.015 6.328 6.328
5 18.190 -15.320 19.070 21.232 -2.145 0.000 1.000 0.000 -2.145 0.017 19.087 19.087
6 18.881 -14.721 19.839 21.779 -1.923 0.000 1.000 0.000 -1.923 0.018 19.857 19.857
7 18.881 -14.721 19.841 21.779 -1.920 0.000 1.000 0.000 -1.920 0.018 19.859 19.859
8 25.935 -12.822 27.204 28.296 -1.082 0.000 1.000 0.000 -1.082 0.010 27.214 27.214
9 32.485 -13.540 33.990 35.117 -1.114 0.000 1.000 0.000 -1.114 0.014 34.003 34.003
10 34.883 -14.627 36.618 37.832 -1.197 0.000 1.000 0.000 -1.197 0.017 36.635 36.635
11 36.740 -13.659 38.248 39.396 -1.140 0.000 1.000 0.000 -1.140 0.008 38.256 38.256
12 36.740 -13.659 38.250 39.396 -1.137 0.000 1.000 0.000 -1.137 0.008 38.259 38.259
13 43.927 -13.901 45.380 46.638 -1.250 0.000 1.000 0.000 -1.250 0.008 45.388 45.388
14 43.927 -13.901 45.383 46.638 -1.247 0.000 1.000 0.000 -1.247 0.008 45.391 45.391
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.840
QP_gap : 6.854
Delta_QP_KS: 0.013
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 -12.643 -14.824 -15.448 -9.695 -5.739 0.000 1.000 0.000 -5.739 0.015 -15.434 -15.434
2 10.782 -16.749 10.019 14.250 -4.220 0.000 1.000 0.000 -4.220 0.011 10.030 10.030
3 10.782 -16.749 10.019 14.250 -4.220 0.000 1.000 0.000 -4.220 0.011 10.030 10.030
4 10.782 -16.749 10.020 14.250 -4.219 0.000 1.000 0.000 -4.219 0.011 10.030 10.030
5 16.014 -15.243 16.860 19.061 -2.177 0.000 1.000 0.000 -2.177 0.024 16.884 16.884
6 16.014 -15.243 16.860 19.061 -2.177 0.000 1.000 0.000 -2.177 0.024 16.884 16.884
7 16.014 -15.243 16.862 19.061 -2.175 0.000 1.000 0.000 -2.175 0.024 16.886 16.886
8 23.357 -15.643 24.595 26.488 -1.874 0.000 1.000 0.000 -1.874 0.019 24.614 24.614
9 28.575 -11.695 29.636 30.695 -1.053 0.000 1.000 0.000 -1.053 0.007 29.642 29.642
10 36.322 -13.873 37.503 39.005 -1.493 0.000 1.000 0.000 -1.493 0.008 37.511 37.511
11 36.322 -13.873 37.503 39.005 -1.493 0.000 1.000 0.000 -1.493 0.008 37.511 37.511
12 37.164 -11.412 38.423 39.227 -0.803 0.000 1.000 0.000 -0.803 0.000 38.423 38.423
13 37.164 -11.412 38.423 39.227 -0.803 0.000 1.000 0.000 -0.803 0.000 38.423 38.423
14 37.164 -11.412 38.423 39.227 -0.803 0.000 1.000 0.000 -0.803 0.000 38.424 38.424
...
New Fermi energy : 4.515218E-01 Ha , 1.228653E+01 eV
New Exchange energy : -6.965889E-01 Ha , -1.895515E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8535 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5126 [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 : t44o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.021 -0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 0.021 0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( 0.023 0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 0.019 0.000) for band index: 7
. kptgw no: 5; Maximum DeltaE = ( 0.018 0.000) for band index: 7
. kptgw no: 6; Maximum DeltaE = ( 0.024 0.000) for band index: 7
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS3_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -3.59981846638151E-01
QP Hartree energy [Ha] = 8.59853656893808E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 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 : 10.535
QP_gap : 10.536
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 -10.358 -14.994 -12.953 -7.366 -5.588 0.000 1.000 0.000 -5.588 -0.000 -12.954 -12.954
2 4.890 -16.441 3.676 8.267 -4.593 0.000 1.000 0.000 -4.593 -0.001 3.675 3.675
3 5.221 -15.988 4.196 8.484 -4.289 0.000 1.000 0.000 -4.289 -0.001 4.195 4.195
4 5.221 -15.988 4.197 8.484 -4.288 0.000 1.000 0.000 -4.288 -0.001 4.196 4.196
5 14.041 -14.323 14.732 16.830 -2.098 0.000 1.000 0.000 -2.098 -0.000 14.732 14.732
6 19.466 -13.404 20.398 21.996 -1.599 0.000 1.000 0.000 -1.599 -0.000 20.397 20.397
7 22.593 -16.100 23.906 25.867 -1.962 0.000 1.000 0.000 -1.962 -0.000 23.906 23.906
8 22.593 -16.100 23.906 25.867 -1.962 0.000 1.000 0.000 -1.962 -0.000 23.906 23.906
9 29.773 -14.790 31.227 32.738 -1.512 0.000 1.000 0.000 -1.512 -0.001 31.226 31.226
10 33.024 -12.983 34.471 35.501 -1.031 0.000 1.000 0.000 -1.031 -0.000 34.470 34.470
11 39.207 -13.899 40.506 41.896 -1.391 0.000 1.000 0.000 -1.391 -0.000 40.506 40.506
12 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 -0.000 43.736 43.736
13 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 -0.000 43.736 43.736
14 45.043 -11.538 46.310 47.110 -0.800 0.000 1.000 0.000 -0.800 -0.000 46.310 46.310
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.620
QP_gap : 12.620
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 -8.039 -15.188 -10.452 -4.996 -5.457 0.000 1.000 0.000 -5.457 -0.000 -10.453 -10.453
2 0.424 -15.830 -1.166 3.641 -4.807 0.000 1.000 0.000 -4.807 -0.001 -1.166 -1.166
3 1.760 -15.147 0.442 4.793 -4.352 0.000 1.000 0.000 -4.352 -0.000 0.442 0.442
4 6.846 -16.289 5.872 10.191 -4.320 0.000 1.000 0.000 -4.320 -0.001 5.871 5.871
5 17.619 -14.280 18.491 20.388 -1.897 0.000 1.000 0.000 -1.897 -0.000 18.491 18.491
6 20.732 -15.553 21.956 23.860 -1.904 0.000 1.000 0.000 -1.904 -0.000 21.956 21.956
7 22.930 -15.392 24.093 25.996 -1.903 0.000 1.000 0.000 -1.903 -0.001 24.093 24.093
8 23.774 -15.142 25.156 26.784 -1.628 0.000 1.000 0.000 -1.628 -0.000 25.155 25.155
9 30.356 -12.698 31.380 32.749 -1.369 0.000 1.000 0.000 -1.369 -0.000 31.380 31.380
10 30.767 -13.707 32.226 33.446 -1.221 0.000 1.000 0.000 -1.221 -0.000 32.225 32.225
11 36.049 -14.457 37.820 38.919 -1.100 0.000 1.000 0.000 -1.100 -0.001 37.820 37.820
12 42.903 -11.735 44.248 45.059 -0.811 0.000 1.000 0.000 -0.811 -0.000 44.248 44.248
13 45.652 -13.099 47.114 48.142 -1.028 0.000 1.000 0.000 -1.028 -0.000 47.114 47.114
14 51.735 -13.146 53.365 54.246 -0.881 0.000 1.000 0.000 -0.881 -0.000 53.365 53.365
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.951
QP_gap : 12.951
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 -3.928 -15.591 -5.946 -0.776 -5.171 0.000 1.000 0.000 -5.171 -0.001 -5.947 -5.947
2 -3.928 -15.591 -5.946 -0.776 -5.170 0.000 1.000 0.000 -5.170 -0.001 -5.946 -5.946
3 2.839 -15.802 1.591 6.047 -4.456 0.000 1.000 0.000 -4.456 -0.000 1.591 1.591
4 2.839 -15.802 1.592 6.046 -4.455 0.000 1.000 0.000 -4.455 -0.000 1.592 1.592
5 13.907 -13.429 14.543 16.454 -1.912 0.000 1.000 0.000 -1.912 -0.000 14.543 14.543
6 13.907 -13.429 14.543 16.454 -1.911 0.000 1.000 0.000 -1.911 -0.000 14.543 14.543
7 28.491 -16.585 30.348 31.895 -1.548 0.000 1.000 0.000 -1.548 -0.001 30.347 30.347
8 28.491 -16.585 30.348 31.895 -1.548 0.000 1.000 0.000 -1.548 -0.001 30.347 30.347
9 33.683 -14.831 35.476 36.657 -1.181 0.000 1.000 0.000 -1.181 -0.001 35.475 35.475
10 33.683 -14.831 35.479 36.657 -1.178 0.000 1.000 0.000 -1.178 -0.001 35.478 35.478
11 42.554 -13.122 43.992 45.092 -1.101 0.000 1.000 0.000 -1.101 -0.000 43.991 43.991
12 42.554 -13.122 43.992 45.092 -1.100 0.000 1.000 0.000 -1.100 -0.000 43.992 43.992
13 47.990 -13.948 49.545 50.692 -1.147 0.000 1.000 0.000 -1.147 -0.000 49.545 49.545
14 47.990 -13.948 49.548 50.692 -1.145 0.000 1.000 0.000 -1.145 -0.000 49.547 49.547
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.156
QP_gap : 22.156
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 -2.930 -15.924 -4.921 0.302 -5.224 0.000 1.000 0.000 -5.224 -0.001 -4.922 -4.922
2 -2.930 -15.924 -4.921 0.302 -5.223 0.000 1.000 0.000 -5.223 -0.001 -4.921 -4.921
3 0.845 -14.886 -0.512 3.818 -4.330 0.000 1.000 0.000 -4.330 -0.000 -0.512 -0.512
4 0.845 -14.886 -0.511 3.818 -4.329 0.000 1.000 0.000 -4.329 -0.000 -0.511 -0.511
5 20.676 -13.787 21.645 23.326 -1.681 0.000 1.000 0.000 -1.681 -0.000 21.645 21.645
6 20.676 -13.786 21.646 23.326 -1.680 0.000 1.000 0.000 -1.680 -0.000 21.646 21.646
7 22.257 -15.722 23.584 25.416 -1.833 0.000 1.000 0.000 -1.833 -0.001 23.584 23.584
8 22.257 -15.722 23.586 25.416 -1.830 0.000 1.000 0.000 -1.830 -0.001 23.586 23.586
9 33.075 -15.280 34.817 36.167 -1.350 0.000 1.000 0.000 -1.350 -0.001 34.817 34.817
10 33.075 -15.280 34.819 36.167 -1.349 0.000 1.000 0.000 -1.349 -0.001 34.819 34.819
11 41.064 -13.293 42.611 43.633 -1.022 0.000 1.000 0.000 -1.022 -0.000 42.611 42.611
12 41.064 -13.293 42.613 43.633 -1.021 0.000 1.000 0.000 -1.021 -0.000 42.612 42.612
13 53.062 -12.682 54.590 55.449 -0.859 0.000 1.000 0.000 -0.859 -0.000 54.590 54.590
14 53.062 -12.682 54.592 55.449 -0.857 0.000 1.000 0.000 -0.857 -0.000 54.592 54.592
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 12.759
QP_gap : 12.759
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 -6.805 -15.648 -9.163 -3.647 -5.517 0.000 1.000 0.000 -5.517 -0.001 -9.164 -9.164
2 -4.366 -14.638 -6.271 -1.462 -4.809 0.000 1.000 0.000 -4.809 -0.000 -6.272 -6.272
3 7.294 -16.391 6.328 10.665 -4.338 0.000 1.000 0.000 -4.338 -0.001 6.327 6.327
4 7.294 -16.391 6.328 10.665 -4.338 0.000 1.000 0.000 -4.338 -0.001 6.328 6.328
5 18.190 -15.320 19.087 21.231 -2.144 0.000 1.000 0.000 -2.144 -0.001 19.086 19.086
6 18.881 -14.721 19.857 21.779 -1.922 0.000 1.000 0.000 -1.922 -0.000 19.857 19.857
7 18.881 -14.721 19.859 21.779 -1.920 0.000 1.000 0.000 -1.920 -0.000 19.859 19.859
8 25.935 -12.822 27.214 28.295 -1.081 0.000 1.000 0.000 -1.081 -0.000 27.214 27.214
9 32.485 -13.540 34.003 35.118 -1.115 0.000 1.000 0.000 -1.115 -0.000 34.003 34.003
10 34.883 -14.627 36.635 37.832 -1.198 0.000 1.000 0.000 -1.198 -0.001 36.635 36.635
11 36.740 -13.659 38.256 39.396 -1.140 0.000 1.000 0.000 -1.140 -0.000 38.256 38.256
12 36.740 -13.659 38.259 39.396 -1.138 0.000 1.000 0.000 -1.138 -0.000 38.258 38.258
13 43.927 -13.901 45.388 46.638 -1.250 0.000 1.000 0.000 -1.250 -0.000 45.388 45.388
14 43.927 -13.901 45.391 46.638 -1.247 0.000 1.000 0.000 -1.247 -0.000 45.391 45.391
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.854
QP_gap : 6.854
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 -12.643 -14.824 -15.434 -9.695 -5.739 0.000 1.000 0.000 -5.739 -0.000 -15.434 -15.434
2 10.782 -16.749 10.030 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.001 10.029 10.029
3 10.782 -16.749 10.030 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.001 10.029 10.029
4 10.782 -16.749 10.030 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.001 10.029 10.029
5 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 0.000 16.884 16.884
6 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 0.000 16.884 16.884
7 16.014 -15.243 16.886 19.060 -2.174 0.000 1.000 0.000 -2.174 0.000 16.886 16.886
8 23.357 -15.643 24.614 26.487 -1.875 0.000 1.000 0.000 -1.875 -0.001 24.613 24.613
9 28.575 -11.695 29.642 30.695 -1.053 0.000 1.000 0.000 -1.053 -0.000 29.642 29.642
10 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 -0.000 37.511 37.511
11 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 -0.000 37.511 37.511
12 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 -0.000 38.423 38.423
13 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 -0.000 38.423 38.423
14 37.164 -11.412 38.424 39.227 -0.803 0.000 1.000 0.000 -0.803 -0.000 38.424 38.424
...
New Fermi energy : 4.514997E-01 Ha , 1.228593E+01 eV
New Exchange energy : -6.965892E-01 Ha , -1.895516E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8545 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5132 [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 : t44o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.001 0.000) for band index: 2
. kptgw no: 2; Maximum DeltaE = ( -0.001 -0.000) for band index: 2
. kptgw no: 3; Maximum DeltaE = ( -0.001 0.000) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( -0.001 -0.000) for band index: 1
. kptgw no: 5; Maximum DeltaE = ( -0.001 -0.000) for band index: 10
. kptgw no: 6; Maximum DeltaE = ( -0.001 -0.000) for band index: 2
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS4_QPS
Number of iteration(s) already performed: 3
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -3.60127782582045E-01
QP Hartree energy [Ha] = 8.59874609123441E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 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 : 10.536
QP_gap : 10.536
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 -10.358 -14.994 -12.954 -7.366 -5.588 0.000 1.000 0.000 -5.588 0.000 -12.954 -12.954
2 4.890 -16.441 3.675 8.268 -4.593 0.000 1.000 0.000 -4.593 0.000 3.675 3.675
3 5.221 -15.988 4.195 8.484 -4.289 0.000 1.000 0.000 -4.289 0.000 4.196 4.196
4 5.221 -15.988 4.196 8.484 -4.288 0.000 1.000 0.000 -4.288 0.000 4.196 4.196
5 14.041 -14.323 14.732 16.830 -2.098 0.000 1.000 0.000 -2.098 0.000 14.732 14.732
6 19.466 -13.404 20.397 21.996 -1.599 0.000 1.000 0.000 -1.599 0.000 20.397 20.397
7 22.593 -16.100 23.906 25.868 -1.962 0.000 1.000 0.000 -1.962 0.000 23.906 23.906
8 22.593 -16.100 23.906 25.868 -1.962 0.000 1.000 0.000 -1.962 0.000 23.906 23.906
9 29.773 -14.790 31.226 32.738 -1.512 0.000 1.000 0.000 -1.512 0.000 31.226 31.226
10 33.024 -12.983 34.470 35.501 -1.031 0.000 1.000 0.000 -1.031 0.000 34.470 34.470
11 39.207 -13.899 40.506 41.896 -1.391 0.000 1.000 0.000 -1.391 0.000 40.506 40.506
12 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 0.000 43.736 43.736
13 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 0.000 43.736 43.736
14 45.043 -11.538 46.310 47.110 -0.800 0.000 1.000 0.000 -0.800 0.000 46.310 46.310
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.620
QP_gap : 12.620
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 -8.039 -15.188 -10.453 -4.995 -5.457 0.000 1.000 0.000 -5.457 0.000 -10.452 -10.452
2 0.424 -15.830 -1.166 3.641 -4.807 0.000 1.000 0.000 -4.807 0.000 -1.166 -1.166
3 1.760 -15.147 0.442 4.793 -4.352 0.000 1.000 0.000 -4.352 0.000 0.442 0.442
4 6.846 -16.289 5.871 10.191 -4.320 0.000 1.000 0.000 -4.320 0.000 5.871 5.871
5 17.619 -14.280 18.491 20.388 -1.897 0.000 1.000 0.000 -1.897 0.000 18.491 18.491
6 20.732 -15.553 21.956 23.860 -1.904 0.000 1.000 0.000 -1.904 0.000 21.956 21.956
7 22.930 -15.392 24.093 25.996 -1.903 0.000 1.000 0.000 -1.903 0.000 24.093 24.093
8 23.774 -15.142 25.155 26.784 -1.628 0.000 1.000 0.000 -1.628 0.000 25.156 25.156
9 30.356 -12.698 31.380 32.749 -1.369 0.000 1.000 0.000 -1.369 0.000 31.380 31.380
10 30.767 -13.707 32.225 33.446 -1.221 0.000 1.000 0.000 -1.221 0.000 32.225 32.225
11 36.049 -14.457 37.820 38.919 -1.100 0.000 1.000 0.000 -1.100 0.000 37.820 37.820
12 42.903 -11.735 44.248 45.059 -0.811 0.000 1.000 0.000 -0.811 0.000 44.248 44.248
13 45.652 -13.099 47.114 48.142 -1.028 0.000 1.000 0.000 -1.028 0.000 47.114 47.114
14 51.735 -13.146 53.365 54.246 -0.881 0.000 1.000 0.000 -0.881 0.000 53.365 53.365
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.951
QP_gap : 12.951
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 -3.928 -15.591 -5.947 -0.776 -5.171 0.000 1.000 0.000 -5.171 0.000 -5.947 -5.947
2 -3.928 -15.591 -5.946 -0.776 -5.170 0.000 1.000 0.000 -5.170 0.000 -5.946 -5.946
3 2.839 -15.802 1.591 6.047 -4.456 0.000 1.000 0.000 -4.456 0.000 1.591 1.591
4 2.839 -15.802 1.592 6.047 -4.455 0.000 1.000 0.000 -4.455 0.000 1.592 1.592
5 13.907 -13.429 14.543 16.454 -1.912 0.000 1.000 0.000 -1.912 0.000 14.543 14.543
6 13.907 -13.429 14.543 16.454 -1.911 0.000 1.000 0.000 -1.911 0.000 14.543 14.543
7 28.491 -16.585 30.347 31.895 -1.548 0.000 1.000 0.000 -1.548 0.000 30.347 30.347
8 28.491 -16.585 30.347 31.895 -1.548 0.000 1.000 0.000 -1.548 0.000 30.347 30.347
9 33.683 -14.831 35.475 36.657 -1.181 0.000 1.000 0.000 -1.181 0.000 35.475 35.475
10 33.683 -14.831 35.478 36.657 -1.178 0.000 1.000 0.000 -1.178 0.000 35.479 35.479
11 42.554 -13.122 43.991 45.092 -1.101 0.000 1.000 0.000 -1.101 0.000 43.991 43.991
12 42.554 -13.122 43.992 45.092 -1.100 0.000 1.000 0.000 -1.100 0.000 43.992 43.992
13 47.990 -13.948 49.545 50.692 -1.147 0.000 1.000 0.000 -1.147 0.000 49.545 49.545
14 47.990 -13.948 49.547 50.692 -1.145 0.000 1.000 0.000 -1.145 0.000 49.547 49.547
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.156
QP_gap : 22.156
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 -2.930 -15.924 -4.922 0.302 -5.224 0.000 1.000 0.000 -5.224 0.000 -4.922 -4.922
2 -2.930 -15.924 -4.921 0.302 -5.223 0.000 1.000 0.000 -5.223 0.000 -4.921 -4.921
3 0.845 -14.886 -0.512 3.818 -4.330 0.000 1.000 0.000 -4.330 0.000 -0.512 -0.512
4 0.845 -14.886 -0.511 3.818 -4.329 0.000 1.000 0.000 -4.329 0.000 -0.511 -0.511
5 20.676 -13.787 21.645 23.326 -1.681 0.000 1.000 0.000 -1.681 0.000 21.645 21.645
6 20.676 -13.786 21.646 23.326 -1.680 0.000 1.000 0.000 -1.680 0.000 21.646 21.646
7 22.257 -15.722 23.584 25.416 -1.833 0.000 1.000 0.000 -1.833 0.000 23.584 23.584
8 22.257 -15.722 23.586 25.416 -1.830 0.000 1.000 0.000 -1.830 0.000 23.586 23.586
9 33.075 -15.280 34.817 36.167 -1.350 0.000 1.000 0.000 -1.350 0.000 34.817 34.817
10 33.075 -15.280 34.819 36.167 -1.349 0.000 1.000 0.000 -1.349 0.000 34.819 34.819
11 41.064 -13.293 42.611 43.633 -1.022 0.000 1.000 0.000 -1.022 0.000 42.611 42.611
12 41.064 -13.293 42.612 43.633 -1.021 0.000 1.000 0.000 -1.021 0.000 42.612 42.612
13 53.062 -12.682 54.590 55.449 -0.859 0.000 1.000 0.000 -0.859 0.000 54.590 54.590
14 53.062 -12.682 54.592 55.449 -0.857 0.000 1.000 0.000 -0.857 0.000 54.592 54.592
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 12.759
QP_gap : 12.759
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 -6.805 -15.648 -9.164 -3.647 -5.517 0.000 1.000 0.000 -5.517 0.000 -9.164 -9.164
2 -4.366 -14.638 -6.272 -1.462 -4.809 0.000 1.000 0.000 -4.809 0.000 -6.271 -6.271
3 7.294 -16.391 6.327 10.666 -4.338 0.000 1.000 0.000 -4.338 0.000 6.327 6.327
4 7.294 -16.391 6.328 10.665 -4.338 0.000 1.000 0.000 -4.338 0.000 6.328 6.328
5 18.190 -15.320 19.086 21.231 -2.144 0.000 1.000 0.000 -2.144 0.000 19.087 19.087
6 18.881 -14.721 19.857 21.779 -1.922 0.000 1.000 0.000 -1.922 0.000 19.857 19.857
7 18.881 -14.721 19.859 21.779 -1.920 0.000 1.000 0.000 -1.920 0.000 19.859 19.859
8 25.935 -12.822 27.214 28.295 -1.081 0.000 1.000 0.000 -1.081 0.000 27.214 27.214
9 32.485 -13.540 34.003 35.118 -1.115 0.000 1.000 0.000 -1.115 0.000 34.003 34.003
10 34.883 -14.627 36.635 37.832 -1.198 0.000 1.000 0.000 -1.198 0.000 36.635 36.635
11 36.740 -13.659 38.256 39.396 -1.140 0.000 1.000 0.000 -1.140 0.000 38.256 38.256
12 36.740 -13.659 38.258 39.396 -1.138 0.000 1.000 0.000 -1.138 0.000 38.258 38.258
13 43.927 -13.901 45.388 46.638 -1.250 0.000 1.000 0.000 -1.250 0.000 45.388 45.388
14 43.927 -13.901 45.391 46.638 -1.247 0.000 1.000 0.000 -1.247 0.000 45.391 45.391
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.854
QP_gap : 6.854
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 -12.643 -14.824 -15.434 -9.695 -5.739 0.000 1.000 0.000 -5.739 0.000 -15.434 -15.434
2 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 0.000 10.029 10.029
3 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 0.000 10.029 10.029
4 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 0.000 10.029 10.029
5 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 0.000 16.884 16.884
6 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 0.000 16.884 16.884
7 16.014 -15.243 16.886 19.060 -2.174 0.000 1.000 0.000 -2.174 0.000 16.886 16.886
8 23.357 -15.643 24.613 26.488 -1.875 0.000 1.000 0.000 -1.875 0.000 24.613 24.613
9 28.575 -11.695 29.642 30.695 -1.053 0.000 1.000 0.000 -1.053 0.000 29.642 29.642
10 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 0.000 37.511 37.511
11 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 0.000 37.511 37.511
12 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 0.000 38.423 38.423
13 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 0.000 38.423 38.423
14 37.164 -11.412 38.424 39.227 -0.803 0.000 1.000 0.000 -0.803 0.000 38.424 38.424
...
New Fermi energy : 4.515012E-01 Ha , 1.228597E+01 eV
New Exchange energy : -6.965925E-01 Ha , -1.895524E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8545 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5132 [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 : t44o_DS5_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.000 0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 0.000 -0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( 0.000 -0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 0.000 0.000) for band index: 7
. kptgw no: 5; Maximum DeltaE = ( 0.000 0.000) for band index: 7
. kptgw no: 6; Maximum DeltaE = ( 0.000 0.000) for band index: 7
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS5_QPS
Number of iteration(s) already performed: 4
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -3.60111671749239E-01
QP Hartree energy [Ha] = 8.59873678692850E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 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 : 10.536
QP_gap : 10.536
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 -10.358 -14.994 -12.954 -7.366 -5.588 0.000 1.000 0.000 -5.588 -0.000 -12.954 -12.954
2 4.890 -16.441 3.675 8.268 -4.593 0.000 1.000 0.000 -4.593 -0.000 3.675 3.675
3 5.221 -15.988 4.196 8.484 -4.289 0.000 1.000 0.000 -4.289 -0.000 4.196 4.196
4 5.221 -15.988 4.196 8.484 -4.288 0.000 1.000 0.000 -4.288 -0.000 4.196 4.196
5 14.041 -14.323 14.732 16.830 -2.098 0.000 1.000 0.000 -2.098 -0.000 14.732 14.732
6 19.466 -13.404 20.397 21.996 -1.599 0.000 1.000 0.000 -1.599 -0.000 20.397 20.397
7 22.593 -16.100 23.906 25.868 -1.962 0.000 1.000 0.000 -1.962 -0.000 23.906 23.906
8 22.593 -16.100 23.906 25.868 -1.962 0.000 1.000 0.000 -1.962 -0.000 23.906 23.906
9 29.773 -14.790 31.226 32.738 -1.512 0.000 1.000 0.000 -1.512 -0.000 31.226 31.226
10 33.024 -12.983 34.470 35.501 -1.031 0.000 1.000 0.000 -1.031 -0.000 34.470 34.470
11 39.207 -13.899 40.506 41.896 -1.391 0.000 1.000 0.000 -1.391 -0.000 40.506 40.506
12 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 -0.000 43.736 43.736
13 42.356 -11.595 43.736 44.469 -0.733 0.000 1.000 0.000 -0.733 -0.000 43.736 43.736
14 45.043 -11.538 46.310 47.110 -0.800 0.000 1.000 0.000 -0.800 -0.000 46.310 46.310
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.620
QP_gap : 12.620
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 -8.039 -15.188 -10.452 -4.995 -5.457 0.000 1.000 0.000 -5.457 -0.000 -10.452 -10.452
2 0.424 -15.830 -1.166 3.641 -4.807 0.000 1.000 0.000 -4.807 -0.000 -1.166 -1.166
3 1.760 -15.147 0.442 4.793 -4.352 0.000 1.000 0.000 -4.352 -0.000 0.442 0.442
4 6.846 -16.289 5.871 10.191 -4.320 0.000 1.000 0.000 -4.320 -0.000 5.871 5.871
5 17.619 -14.280 18.491 20.388 -1.897 0.000 1.000 0.000 -1.897 -0.000 18.491 18.491
6 20.732 -15.553 21.956 23.860 -1.904 0.000 1.000 0.000 -1.904 -0.000 21.956 21.956
7 22.930 -15.392 24.093 25.996 -1.903 0.000 1.000 0.000 -1.903 -0.000 24.093 24.093
8 23.774 -15.142 25.156 26.784 -1.628 0.000 1.000 0.000 -1.628 -0.000 25.156 25.156
9 30.356 -12.698 31.380 32.749 -1.369 0.000 1.000 0.000 -1.369 -0.000 31.380 31.380
10 30.767 -13.707 32.225 33.446 -1.221 0.000 1.000 0.000 -1.221 -0.000 32.225 32.225
11 36.049 -14.457 37.820 38.919 -1.100 0.000 1.000 0.000 -1.100 -0.000 37.820 37.820
12 42.903 -11.735 44.248 45.059 -0.811 0.000 1.000 0.000 -0.811 -0.000 44.248 44.248
13 45.652 -13.099 47.114 48.142 -1.028 0.000 1.000 0.000 -1.028 -0.000 47.114 47.114
14 51.735 -13.146 53.365 54.246 -0.881 0.000 1.000 0.000 -0.881 -0.000 53.365 53.365
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.951
QP_gap : 12.951
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 -3.928 -15.591 -5.947 -0.776 -5.171 0.000 1.000 0.000 -5.171 -0.000 -5.947 -5.947
2 -3.928 -15.591 -5.946 -0.776 -5.170 0.000 1.000 0.000 -5.170 -0.000 -5.946 -5.946
3 2.839 -15.802 1.591 6.047 -4.456 0.000 1.000 0.000 -4.456 -0.000 1.591 1.591
4 2.839 -15.802 1.592 6.047 -4.455 0.000 1.000 0.000 -4.455 -0.000 1.592 1.592
5 13.907 -13.429 14.543 16.454 -1.912 0.000 1.000 0.000 -1.912 -0.000 14.543 14.543
6 13.907 -13.429 14.543 16.454 -1.911 0.000 1.000 0.000 -1.911 -0.000 14.543 14.543
7 28.491 -16.585 30.347 31.895 -1.548 0.000 1.000 0.000 -1.548 -0.000 30.347 30.347
8 28.491 -16.585 30.347 31.895 -1.548 0.000 1.000 0.000 -1.548 -0.000 30.347 30.347
9 33.683 -14.831 35.475 36.657 -1.181 0.000 1.000 0.000 -1.181 -0.000 35.475 35.475
10 33.683 -14.831 35.479 36.657 -1.178 0.000 1.000 0.000 -1.178 -0.000 35.479 35.479
11 42.554 -13.122 43.991 45.092 -1.101 0.000 1.000 0.000 -1.101 -0.000 43.991 43.991
12 42.554 -13.122 43.992 45.092 -1.100 0.000 1.000 0.000 -1.100 -0.000 43.992 43.992
13 47.990 -13.948 49.545 50.692 -1.147 0.000 1.000 0.000 -1.147 -0.000 49.545 49.545
14 47.990 -13.948 49.547 50.692 -1.145 0.000 1.000 0.000 -1.145 -0.000 49.547 49.547
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.156
QP_gap : 22.156
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 -2.930 -15.924 -4.922 0.302 -5.224 0.000 1.000 0.000 -5.224 -0.000 -4.922 -4.922
2 -2.930 -15.924 -4.921 0.302 -5.223 0.000 1.000 0.000 -5.223 -0.000 -4.921 -4.921
3 0.845 -14.886 -0.512 3.818 -4.330 0.000 1.000 0.000 -4.330 -0.000 -0.512 -0.512
4 0.845 -14.886 -0.511 3.818 -4.329 0.000 1.000 0.000 -4.329 -0.000 -0.511 -0.511
5 20.676 -13.787 21.645 23.326 -1.681 0.000 1.000 0.000 -1.681 -0.000 21.645 21.645
6 20.676 -13.786 21.646 23.326 -1.680 0.000 1.000 0.000 -1.680 -0.000 21.646 21.646
7 22.257 -15.722 23.584 25.416 -1.833 0.000 1.000 0.000 -1.833 -0.000 23.584 23.584
8 22.257 -15.722 23.586 25.416 -1.830 0.000 1.000 0.000 -1.830 -0.000 23.586 23.586
9 33.075 -15.280 34.817 36.167 -1.350 0.000 1.000 0.000 -1.350 -0.000 34.817 34.817
10 33.075 -15.280 34.819 36.167 -1.349 0.000 1.000 0.000 -1.349 -0.000 34.819 34.819
11 41.064 -13.293 42.611 43.633 -1.022 0.000 1.000 0.000 -1.022 -0.000 42.611 42.611
12 41.064 -13.293 42.612 43.633 -1.021 0.000 1.000 0.000 -1.021 -0.000 42.612 42.612
13 53.062 -12.682 54.590 55.449 -0.859 0.000 1.000 0.000 -0.859 -0.000 54.590 54.590
14 53.062 -12.682 54.592 55.449 -0.857 0.000 1.000 0.000 -0.857 -0.000 54.592 54.592
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 12.759
QP_gap : 12.759
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 -6.805 -15.648 -9.164 -3.647 -5.517 0.000 1.000 0.000 -5.517 -0.000 -9.164 -9.164
2 -4.366 -14.638 -6.271 -1.462 -4.809 0.000 1.000 0.000 -4.809 -0.000 -6.271 -6.271
3 7.294 -16.391 6.327 10.665 -4.338 0.000 1.000 0.000 -4.338 -0.000 6.327 6.327
4 7.294 -16.391 6.328 10.665 -4.338 0.000 1.000 0.000 -4.338 -0.000 6.328 6.328
5 18.190 -15.320 19.087 21.231 -2.144 0.000 1.000 0.000 -2.144 -0.000 19.087 19.087
6 18.881 -14.721 19.857 21.779 -1.922 0.000 1.000 0.000 -1.922 -0.000 19.857 19.857
7 18.881 -14.721 19.859 21.779 -1.920 0.000 1.000 0.000 -1.920 -0.000 19.859 19.859
8 25.935 -12.822 27.214 28.295 -1.081 0.000 1.000 0.000 -1.081 -0.000 27.214 27.214
9 32.485 -13.540 34.003 35.118 -1.115 0.000 1.000 0.000 -1.115 -0.000 34.003 34.003
10 34.883 -14.627 36.635 37.832 -1.198 0.000 1.000 0.000 -1.198 -0.000 36.635 36.635
11 36.740 -13.659 38.256 39.396 -1.140 0.000 1.000 0.000 -1.140 -0.000 38.256 38.256
12 36.740 -13.659 38.258 39.396 -1.138 0.000 1.000 0.000 -1.138 -0.000 38.258 38.258
13 43.927 -13.901 45.388 46.638 -1.250 0.000 1.000 0.000 -1.250 -0.000 45.388 45.388
14 43.927 -13.901 45.391 46.638 -1.247 0.000 1.000 0.000 -1.247 -0.000 45.391 45.391
...
--- !SelfEnergy_ee
iteration_state: {dtset: 6, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.854
QP_gap : 6.854
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 -12.643 -14.824 -15.434 -9.695 -5.739 0.000 1.000 0.000 -5.739 -0.000 -15.434 -15.434
2 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.000 10.029 10.029
3 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.000 10.029 10.029
4 10.782 -16.749 10.029 14.249 -4.220 0.000 1.000 0.000 -4.220 -0.000 10.029 10.029
5 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 -0.000 16.884 16.884
6 16.014 -15.243 16.884 19.060 -2.176 0.000 1.000 0.000 -2.176 -0.000 16.884 16.884
7 16.014 -15.243 16.886 19.060 -2.174 0.000 1.000 0.000 -2.174 -0.000 16.886 16.886
8 23.357 -15.643 24.613 26.488 -1.875 0.000 1.000 0.000 -1.875 -0.000 24.613 24.613
9 28.575 -11.695 29.642 30.695 -1.053 0.000 1.000 0.000 -1.053 -0.000 29.642 29.642
10 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 -0.000 37.511 37.511
11 36.322 -13.873 37.511 39.004 -1.493 0.000 1.000 0.000 -1.493 -0.000 37.511 37.511
12 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 -0.000 38.423 38.423
13 37.164 -11.412 38.423 39.227 -0.804 0.000 1.000 0.000 -0.804 -0.000 38.423 38.423
14 37.164 -11.412 38.424 39.227 -0.803 0.000 1.000 0.000 -0.803 -0.000 38.424 38.424
...
New Fermi energy : 4.515010E-01 Ha , 1.228597E+01 eV
New Exchange energy : -6.965924E-01 Ha , -1.895524E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8545 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5132 [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 : t44o_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: 8
. 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: 1
. kptgw no: 5; Maximum DeltaE = ( -0.000 0.000) for band index: 5
. 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: 40.0, }
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/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t44o_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 -11.752322269368 -1.175E+01 1.070E-08 1.905E-03
ETOT 2 -11.752363158440 -4.089E-05 4.406E-11 2.882E-05
ETOT 3 -11.752363372675 -2.142E-07 3.139E-09 1.677E-07
ETOT 4 -11.752363373730 -1.056E-09 1.307E-11 1.785E-09
ETOT 5 -11.752363373735 -4.645E-12 2.649E-13 5.768E-11
ETOT 6 -11.752363373735 1.705E-13 2.825E-14 3.769E-12
ETOT 7 -11.752363373735 5.507E-14 1.808E-15 1.210E-14
ETOT 8 -11.752363373735 -4.086E-14 1.700E-16 5.312E-15
ETOT 9 -11.752363373735 8.704E-14 1.513E-17 4.388E-17
At SCF step 9 vres2 = 4.39E-17 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.52815829E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.52815829E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.52815829E-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: 8.704E-14, res2: 4.388E-17, residm: 1.513E-17, diffor: null, }
etotal : -1.17523634E+01
entropy : 0.00000000E+00
fermie : 3.66796327E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.52815829E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.52815829E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.52815829E-03, ]
pressure_GPa: -1.6264E+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
- [ -1.96344325E-24, -3.73389986E-41, 1.96344325E-24, ]
- [ 1.96344325E-24, 3.73389986E-41, -1.96344325E-24, ]
force_length_stats: {min: 2.77672807E-24, max: 2.77672807E-24, mean: 2.77672807E-24, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.81580050
2 2.00000 4.87036275
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.177E-20; max= 15.125E-18
-0.2500 -0.2500 0.0000 1 4.65969E-19 kpt; spin; max resid(k); each band:
2.12E-19 2.71E-20 7.02E-20 7.02E-20 1.73E-19 4.66E-19 3.52E-20 3.52E-20
3.34E-19 3.31E-19 1.63E-21 8.94E-20 8.94E-20 1.76E-19
-0.2500 0.2500 0.0000 1 4.45368E-18 kpt; spin; max resid(k); each band:
2.32E-19 6.43E-20 2.00E-19 3.42E-20 2.92E-19 3.05E-22 2.26E-19 3.50E-19
3.42E-20 3.00E-19 5.05E-19 1.75E-19 1.30E-19 4.45E-18
0.5000 0.5000 0.0000 1 3.78232E-19 kpt; spin; max resid(k); each band:
7.69E-20 7.74E-20 1.94E-19 1.94E-19 3.45E-19 3.44E-19 4.64E-22 4.64E-22
3.77E-19 3.78E-19 1.95E-19 1.94E-19 7.88E-24 7.72E-24
-0.2500 0.5000 0.2500 1 1.51253E-17 kpt; spin; max resid(k); each band:
5.44E-20 5.47E-20 1.82E-19 1.82E-19 3.61E-19 3.66E-19 1.98E-19 1.99E-19
2.33E-19 2.34E-19 2.43E-19 2.45E-19 2.79E-18 1.51E-17
0.5000 0.0000 0.0000 1 4.56317E-19 kpt; spin; max resid(k); each band:
8.18E-20 2.43E-19 4.46E-20 4.45E-20 2.02E-19 1.99E-19 1.99E-19 4.43E-19
3.63E-19 4.56E-19 1.99E-19 1.99E-19 4.46E-20 4.46E-20
0.0000 0.0000 0.0000 1 2.48237E-19 kpt; spin; max resid(k); each band:
2.48E-19 3.59E-20 3.59E-20 3.59E-20 1.91E-22 1.91E-22 1.90E-22 1.05E-22
2.48E-19 9.50E-26 9.14E-26 3.52E-20 3.52E-20 3.53E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.6954E-24; max dE/dt= 8.8233E-24; 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= 1.6031447E-24 1.9634432E-24 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= 8.2437008E-23 1.0096430E-22 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 t44o_DS7_EIG
Fermi (or HOMO) energy (eV) = 9.98104 Average Vxc (eV)= -10.98801
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 14, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-12.97212 3.63133 4.14715 4.14717 14.70111 20.38236 23.83785 23.83787
31.18363 34.42469 40.48016 43.71983 43.71986 46.30303
kpt# 2, nband= 14, wtk= 0.37500, kpt= -0.2500 0.2500 0.0000 (reduced coord)
-10.47336 -1.20289 0.40733 5.82146 18.46073 21.89408 24.04750 25.11035
31.36623 32.17079 37.74714 44.23310 47.08633 53.32482
kpt# 3, nband= 14, wtk= 0.09375, kpt= 0.5000 0.5000 0.0000 (reduced coord)
-5.97534 -5.97525 1.54394 1.54396 14.52857 14.52872 30.25694 30.25696
35.39517 35.39583 43.95632 43.95636 49.51261 49.51272
kpt# 4, nband= 14, wtk= 0.18750, kpt= -0.2500 0.5000 0.2500 (reduced coord)
-4.95125 -4.95117 -0.54678 -0.54676 21.61364 21.61380 23.53328 23.53371
34.73914 34.73932 42.56715 42.56729 54.56078 54.56094
kpt# 5, nband= 14, wtk= 0.12500, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-9.18736 -6.29737 6.27790 6.27791 19.06050 19.81582 19.81585 27.19081
33.94646 36.56904 38.20895 38.20897 45.35583 45.35587
kpt# 6, nband= 14, wtk= 0.03125, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-15.44997 9.98103 9.98103 9.98104 16.83094 16.83094 16.83097 24.58471
29.63886 37.48748 37.48748 38.41784 38.41784 38.41789
Total charge density [el/Bohr^3]
) Maximum= 2.8031E-01 at reduced coord. 0.1333 0.1333 0.6000
)Next maximum= 2.8031E-01 at reduced coord. 0.1333 0.6000 0.1333
) Minimum= 1.4699E-02 at reduced coord. 0.7333 0.7333 0.7333
)Next minimum= 1.4699E-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 : 7.40473788646560E+00
hartree : 8.54725424854793E-01
xc : -3.59722258151573E+00
Ewald energy : -1.27864121744519E+01
psp_core : 1.36841387056176E+00
local_psp : -3.59748714960805E+00
non_local_psp+x : -1.39911865004121E+00
total_energy : -1.17523633737347E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.70788659456335E-01
Ewald energy : -1.27864121744519E+01
psp_core : 1.36841387056176E+00
xc_dc : 3.64237124118828E-02
total_energy_dc : -1.17523632509346E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.52815829E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.52815829E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.52815829E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6264E+02 GPa]
- sigma(1 1)= 1.62644005E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.62644005E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.62644005E+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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.118011E+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 -6.466 -0.000 -1.190 0.000 -1.190 0.000 -1.190 0.000
-0.000 0.000 -2.642 -0.000 -0.905 -0.000 -0.905 -0.000 -0.905
chi0(G,G') at the 2 th omega 0.0000 31.1801 [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 -2.468 0.000 -0.295 0.000 -0.295 0.000 -0.295 -0.000
-0.000 0.000 -0.611 -0.000 -0.180 -0.000 -0.180 0.000 -0.180
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 9.3315
dielectric constant without local fields = 9.5787
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 30.32 [%]
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
0.107 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.107 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
Upper and lower wings at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
0.552 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
0.552 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
--------------------------------------------------------------------------------
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 -7.322 -1.110 -0.914 -0.914 -1.110 -0.914 -1.110 -1.110 -0.914
0.000 -1.110 0.914 -0.914 1.110 -0.914 1.110 -1.110 0.914
2 -1.110 -4.535 0.000 -0.664 0.000 -0.664 0.000 -0.480 0.000
1.110 0.000 -1.235 0.000 -0.159 0.000 -0.159 0.000 -0.254
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.211 -0.330 -0.243 -0.243 -0.330 -0.243 -0.330 -0.330 -0.243
0.000 -0.330 0.243 -0.243 0.330 -0.243 0.330 -0.330 0.243
2 -0.330 -1.721 0.000 -0.225 0.000 -0.225 0.000 -0.061 0.000
0.330 0.000 -0.308 0.000 -0.070 0.000 -0.070 0.000 -0.071
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 59.19 [%]
--------------------------------------------------------------------------------
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 -5.487 -0.822 -0.104 -1.009 -1.009 -0.104 -0.822 -1.009 -1.009
0.000 -0.822 0.104 -1.009 1.009 -0.104 0.822 -1.009 1.009
2 -0.822 -4.973 0.000 -0.796 0.000 -0.780 0.000 -0.796 -0.000
0.822 0.000 -1.888 -0.000 -0.412 0.000 -0.417 0.000 -0.412
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.398 -0.255 0.032 -0.236 -0.236 0.032 -0.255 -0.236 -0.236
0.000 -0.255 -0.032 -0.236 0.236 0.032 0.255 -0.236 0.236
2 -0.255 -1.871 -0.000 -0.177 0.000 -0.228 0.000 -0.177 -0.000
0.255 0.000 -0.476 -0.000 -0.106 0.000 -0.106 0.000 -0.106
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 63.98 [%]
--------------------------------------------------------------------------------
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 -5.806 -1.120 -0.914 -1.120 -0.914 -1.120 -0.914 -0.698 0.820
0.000 -1.121 0.914 -1.121 0.914 -1.121 0.914 -0.698 -0.820
2 -1.120 -7.081 -0.000 -1.146 0.000 -1.146 0.000 -0.456 0.000
1.121 0.000 -1.404 0.000 -0.253 0.000 -0.253 -0.000 -0.575
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.832 -0.271 -0.301 -0.271 -0.301 -0.271 -0.301 -0.267 0.193
0.000 -0.271 0.301 -0.271 0.301 -0.271 0.301 -0.267 -0.193
2 -0.271 -2.582 0.000 -0.390 0.000 -0.390 0.000 -0.128 0.000
0.271 0.000 -0.352 -0.000 -0.066 -0.000 -0.066 -0.000 -0.110
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 62.66 [%]
--------------------------------------------------------------------------------
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 -7.455 -0.841 -0.903 -1.234 -1.207 -1.207 -1.234 -0.903 -0.841
0.000 -0.841 0.903 -1.234 1.207 -1.207 1.234 -0.903 0.841
2 -0.841 -3.779 0.000 -0.271 0.000 -0.221 0.000 -0.466 -0.000
0.841 0.000 -1.320 -0.000 -0.227 0.000 -0.175 0.000 -0.247
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.380 -0.294 -0.168 -0.371 -0.369 -0.369 -0.371 -0.168 -0.294
0.000 -0.294 0.168 -0.371 0.369 -0.369 0.371 -0.168 0.294
2 -0.294 -1.397 0.000 -0.045 0.000 -0.097 0.000 -0.133 -0.000
0.294 0.000 -0.291 -0.000 -0.081 0.000 -0.070 0.000 -0.070
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 58.49 [%]
--------------------------------------------------------------------------------
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 -3.861 -0.818 -0.214 -0.214 -0.818 -0.818 -0.214 -0.214 -0.818
0.000 -0.818 0.214 -0.214 0.818 -0.818 0.214 -0.214 0.818
2 -0.818 -5.848 0.000 -1.096 0.000 -1.074 0.000 -1.096 0.000
0.818 0.000 -1.984 -0.000 -0.528 -0.000 -0.647 0.000 -0.528
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -0.802 -0.188 -0.013 -0.013 -0.188 -0.188 -0.013 -0.013 -0.188
0.000 -0.188 0.013 -0.013 0.188 -0.188 0.013 -0.013 0.188
2 -0.188 -2.204 -0.000 -0.289 0.000 -0.199 0.000 -0.289 0.000
0.188 0.000 -0.523 -0.000 -0.121 -0.000 -0.146 0.000 -0.121
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 73.11 [%]
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [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: 9, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.231
QP_gap : 6.691
Delta_QP_KS: 1.460
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 10.782 -16.749 -19.676 3.452 0.843 -0.186 -16.307 0.443 11.225
5 16.014 -15.243 -8.751 -4.232 0.842 -0.188 -13.341 1.903 17.917
...
--- !SelfEnergy_ee
iteration_state: {dtset: 9, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 11.068
QP_gap : 12.201
Delta_QP_KS: 1.133
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 2.839 -15.802 -20.678 4.829 0.818 -0.222 -15.840 -0.039 2.800
5 13.907 -13.429 -7.750 -4.389 0.849 -0.178 -12.334 1.095 15.002
...
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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 t44o_DS6_QPS
Number of iteration(s) already performed: 5
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.118011E+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 -5.742 -0.000 -1.019 0.000 -1.019 0.000 -1.019 0.000
-0.000 0.000 -2.280 -0.000 -0.751 -0.000 -0.751 -0.000 -0.751
chi0(G,G') at the 2 th omega 0.0000 31.1801 [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 -2.487 0.000 -0.306 0.000 -0.306 0.000 -0.306 -0.000
-0.000 0.000 -0.655 -0.000 -0.188 -0.000 -0.188 0.000 -0.188
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 5.7792
dielectric constant without local fields = 5.9185
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 33.27 [%]
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
0.173 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.173 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
0.599 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
0.599 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 -6.444 -0.971 -0.798 -0.798 -0.971 -0.798 -0.971 -0.971 -0.798
0.000 -0.971 0.798 -0.798 0.971 -0.798 0.971 -0.971 0.798
2 -0.971 -4.019 0.000 -0.588 0.000 -0.588 0.000 -0.387 0.000
0.971 0.000 -1.054 0.000 -0.138 0.000 -0.138 0.000 -0.205
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.272 -0.340 -0.255 -0.255 -0.340 -0.255 -0.340 -0.340 -0.255
0.000 -0.340 0.255 -0.255 0.340 -0.255 0.340 -0.340 0.255
2 -0.340 -1.735 0.000 -0.231 0.000 -0.231 0.000 -0.068 0.000
0.340 0.000 -0.330 0.000 -0.070 0.000 -0.070 0.000 -0.071
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 65.39 [%]
--------------------------------------------------------------------------------
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 -4.787 -0.732 -0.063 -0.873 -0.873 -0.063 -0.732 -0.873 -0.873
0.000 -0.732 0.063 -0.873 0.873 -0.063 0.732 -0.873 0.873
2 -0.732 -4.414 0.000 -0.680 0.000 -0.689 0.000 -0.680 -0.000
0.732 0.000 -1.646 -0.000 -0.341 0.000 -0.345 0.000 -0.341
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.453 -0.264 0.031 -0.248 -0.248 0.031 -0.264 -0.248 -0.248
0.000 -0.264 -0.031 -0.248 0.248 0.031 0.264 -0.248 0.248
2 -0.264 -1.887 0.000 -0.186 0.000 -0.237 0.000 -0.186 -0.000
0.264 0.000 -0.511 -0.000 -0.108 0.000 -0.108 0.000 -0.108
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 71.11 [%]
--------------------------------------------------------------------------------
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 -5.132 -0.974 -0.806 -0.974 -0.806 -0.974 -0.806 -0.633 0.742
0.000 -0.974 0.806 -0.974 0.806 -0.974 0.806 -0.633 -0.742
2 -0.974 -6.275 0.000 -1.007 0.000 -1.007 0.000 -0.398 0.000
0.974 0.000 -1.211 0.000 -0.209 0.000 -0.209 -0.000 -0.497
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.881 -0.286 -0.309 -0.286 -0.309 -0.286 -0.309 -0.273 0.205
0.000 -0.286 0.309 -0.286 0.309 -0.286 0.309 -0.273 -0.205
2 -0.286 -2.610 0.000 -0.400 0.000 -0.400 0.000 -0.133 0.000
0.286 0.000 -0.376 -0.000 -0.067 -0.000 -0.067 -0.000 -0.119
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 69.41 [%]
--------------------------------------------------------------------------------
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 -6.579 -0.751 -0.765 -1.084 -1.056 -1.056 -1.084 -0.765 -0.751
0.000 -0.751 0.765 -1.084 1.056 -1.056 1.084 -0.765 0.751
2 -0.751 -3.357 0.000 -0.226 0.000 -0.196 0.000 -0.410 -0.000
0.751 0.000 -1.140 -0.000 -0.193 0.000 -0.149 0.000 -0.207
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.432 -0.300 -0.180 -0.382 -0.380 -0.380 -0.382 -0.180 -0.300
0.000 -0.300 0.180 -0.382 0.380 -0.380 0.382 -0.180 0.300
2 -0.300 -1.413 0.000 -0.049 0.000 -0.099 0.000 -0.138 -0.000
0.300 0.000 -0.317 -0.000 -0.082 0.000 -0.071 0.000 -0.072
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 64.53 [%]
--------------------------------------------------------------------------------
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 -3.339 -0.715 -0.167 -0.167 -0.715 -0.715 -0.167 -0.167 -0.715
0.000 -0.715 0.167 -0.167 0.715 -0.715 0.167 -0.167 0.715
2 -0.715 -5.184 0.000 -0.944 0.000 -0.907 0.000 -0.944 0.000
0.715 0.000 -1.723 -0.000 -0.429 -0.000 -0.538 0.000 -0.429
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -0.846 -0.199 -0.016 -0.016 -0.199 -0.199 -0.016 -0.016 -0.199
0.000 -0.199 0.016 -0.016 0.199 -0.199 0.016 -0.016 0.199
2 -0.199 -2.221 0.000 -0.299 0.000 -0.212 0.000 -0.299 0.000
0.199 0.000 -0.558 -0.000 -0.124 -0.000 -0.150 0.000 -0.124
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 81.96 [%]
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== 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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t44o_DS6_QPS
Number of iteration(s) already performed: 5
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = -3.60112464534008E-01
QP Hartree energy [Ha] = 8.59873763356937E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.2314 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 3.1249 [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])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 10.536
QP_gap : 10.716
Delta_QP_KS: 0.181
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 -10.358 -14.994 -12.954 4.671 -25.217 8.572 0.730 -0.370 -16.910 0.715 -12.239 -11.980
2 4.890 -16.441 3.675 21.361 -21.230 4.352 0.836 -0.196 -17.009 0.676 4.351 4.469
3 5.221 -15.988 4.196 21.236 -20.011 3.963 0.842 -0.187 -16.204 0.836 5.031 5.182
4 5.221 -15.988 4.196 21.236 -20.008 3.955 0.842 -0.187 -16.209 0.831 5.027 5.187
5 14.041 -14.323 14.732 28.303 -8.402 -3.990 0.858 -0.165 -12.559 1.011 15.743 15.890
6 19.466 -13.404 20.397 32.711 -6.399 -4.913 0.852 -0.173 -11.460 0.854 21.251 21.369
7 22.593 -16.100 23.906 38.693 -7.852 -4.846 0.841 -0.189 -13.030 1.757 25.662 25.994
8 22.593 -16.100 23.906 38.693 -7.852 -4.827 0.841 -0.189 -13.014 1.773 25.679 26.014
9 29.773 -14.790 31.226 44.724 -6.048 -5.940 0.819 -0.221 -12.262 1.236 32.462 32.749
10 33.024 -12.983 34.470 46.055 -4.124 -6.332 0.831 -0.204 -10.647 0.938 35.408 35.625
11 39.207 -13.899 40.506 53.110 -5.564 -5.405 0.797 -0.254 -11.301 1.304 41.810 42.141
12 42.356 -11.595 43.736 53.955 -2.931 -6.870 0.732 -0.365 -9.913 0.306 44.042 44.156
13 42.356 -11.595 43.736 53.955 -2.931 -6.857 0.735 -0.361 -9.902 0.316 44.053 44.168
14 45.043 -11.538 46.310 56.578 -3.201 -7.066 0.553 -0.810 -10.267 0.001 46.311 46.342
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.620
QP_gap : 12.857
Delta_QP_KS: 0.237
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.039 -15.188 -10.452 7.188 -24.695 7.797 0.755 -0.324 -17.079 0.561 -9.891 -9.717
2 0.424 -15.830 -1.166 16.286 -22.091 5.307 0.818 -0.223 -16.906 0.547 -0.619 -0.508
3 1.760 -15.147 0.442 16.922 -20.266 4.456 0.831 -0.203 -15.923 0.557 0.999 0.852
4 6.846 -16.289 5.871 23.167 -20.136 3.848 0.846 -0.182 -16.443 0.853 6.724 6.875
5 17.619 -14.280 18.491 31.790 -7.595 -4.430 0.855 -0.169 -12.209 1.090 19.581 19.728
6 20.732 -15.553 21.956 36.301 -7.621 -4.796 0.844 -0.185 -12.718 1.628 23.584 23.885
7 22.930 -15.392 24.093 38.181 -7.616 -4.822 0.844 -0.185 -12.695 1.393 25.486 25.600
8 23.774 -15.142 25.156 38.890 -6.516 -5.659 0.831 -0.204 -12.438 1.296 26.452 26.704
9 30.356 -12.698 31.380 43.043 -5.479 -4.955 0.846 -0.181 -10.622 1.041 32.420 32.612
10 30.767 -13.707 32.225 44.594 -4.883 -5.811 0.792 -0.263 -11.043 1.326 33.552 33.909
11 36.049 -14.457 37.820 50.607 -4.400 -6.675 0.788 -0.268 -11.437 1.350 39.170 39.541
12 42.903 -11.735 44.248 54.640 -3.245 -6.603 0.695 -0.439 -10.014 0.379 44.627 44.729
13 45.652 -13.099 47.114 58.806 -4.114 -7.930 0.791 -0.264 -11.970 -0.278 46.836 46.792
14 51.735 -13.146 53.365 64.889 -3.525 -1.738 1.469 0.319 -2.327 9.197 62.562 60.114
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.951
QP_gap : 12.930
Delta_QP_KS: -0.021
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.928 -15.591 -5.947 11.702 -23.549 6.566 0.789 -0.268 -17.123 0.525 -5.421 -5.302
2 -3.928 -15.591 -5.946 11.702 -23.547 6.563 0.789 -0.268 -17.125 0.524 -5.423 -5.292
3 2.839 -15.802 1.591 18.653 -20.682 4.543 0.833 -0.201 -16.293 0.769 2.359 2.488
4 2.839 -15.802 1.592 18.653 -20.679 4.539 0.833 -0.201 -16.294 0.767 2.359 2.495
5 13.907 -13.429 14.543 27.229 -7.654 -4.165 0.861 -0.162 -11.940 0.746 15.289 15.391
6 13.907 -13.429 14.543 27.228 -7.653 -4.167 0.861 -0.162 -11.941 0.745 15.288 15.398
7 28.491 -16.585 30.347 45.101 -6.193 -6.108 0.809 -0.236 -12.769 1.985 32.332 32.689
8 28.491 -16.585 30.347 45.101 -6.192 -6.119 0.809 -0.236 -12.778 1.976 32.323 32.789
9 33.683 -14.831 35.475 48.618 -4.726 -6.421 0.799 -0.252 -11.549 1.594 37.069 37.491
10 33.683 -14.831 35.479 48.618 -4.714 -6.411 0.797 -0.254 -11.533 1.607 37.085 37.518
11 42.554 -13.122 43.991 55.687 -4.403 -6.129 0.654 -0.530 -10.934 0.761 44.752 45.021
12 42.554 -13.122 43.992 55.687 -4.402 -6.144 0.640 -0.564 -10.961 0.735 44.726 45.173
13 47.990 -13.948 49.545 61.943 -4.588 -3.122 -1.430 1.699 -19.102 -6.704 42.841 53.971
14 47.990 -13.948 49.547 61.943 -4.579 -3.087 -1.586 1.631 -19.894 -7.498 42.049 54.810
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 22.156
QP_gap : 22.724
Delta_QP_KS: 0.568
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 -2.930 -15.924 -4.922 13.016 -23.759 6.424 0.795 -0.258 -17.458 0.480 -4.442 -4.333
2 -2.930 -15.924 -4.921 13.016 -23.756 6.417 0.795 -0.258 -17.462 0.476 -4.445 -4.326
3 0.845 -14.886 -0.512 15.769 -20.180 4.623 0.827 -0.209 -15.682 0.598 0.087 -0.334
4 0.845 -14.886 -0.511 15.769 -20.178 4.626 0.827 -0.209 -15.677 0.602 0.091 -0.290
5 20.676 -13.787 21.645 34.343 -6.730 -4.598 0.854 -0.171 -11.528 1.170 22.815 22.969
6 20.676 -13.786 21.646 34.343 -6.725 -4.595 0.854 -0.171 -11.520 1.177 22.823 22.990
7 22.257 -15.722 23.584 37.936 -7.333 -5.282 0.836 -0.196 -12.899 1.453 25.037 25.317
8 22.257 -15.722 23.586 37.936 -7.325 -5.292 0.836 -0.196 -12.900 1.450 25.036 25.320
9 33.075 -15.280 34.817 48.460 -5.402 -6.218 0.795 -0.257 -12.034 1.609 36.426 36.763
10 33.075 -15.280 34.819 48.460 -5.395 -6.228 0.795 -0.258 -12.037 1.604 36.423 36.803
11 41.064 -13.293 42.611 54.421 -4.090 -6.532 0.778 -0.285 -10.886 0.924 43.535 43.802
12 41.064 -13.293 42.612 54.421 -4.084 -6.519 0.781 -0.280 -10.867 0.941 43.554 43.829
13 53.062 -12.682 54.590 65.750 -3.436 -16.230 -0.522 2.916 -6.720 4.440 59.030 46.243
14 53.062 -12.682 54.592 65.750 -3.428 -16.686 -0.496 3.016 -6.714 4.443 59.036 46.728
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 12.759
QP_gap : 12.787
Delta_QP_KS: 0.028
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.805 -15.648 -9.164 8.866 -24.933 7.609 0.764 -0.309 -17.491 0.539 -8.625 -8.461
2 -4.366 -14.638 -6.271 10.306 -22.104 6.193 0.792 -0.262 -16.049 0.528 -5.744 -5.626
3 7.294 -16.391 6.327 23.717 -20.209 3.823 0.847 -0.181 -16.539 0.850 7.177 7.315
4 7.294 -16.391 6.328 23.717 -20.207 3.826 0.847 -0.181 -16.535 0.854 7.181 7.334
5 18.190 -15.320 19.087 33.437 -8.584 -4.726 0.847 -0.180 -13.468 0.882 19.969 20.123
6 18.881 -14.721 19.857 33.537 -7.696 -4.405 0.854 -0.171 -12.332 1.349 21.205 21.422
7 18.881 -14.721 19.859 33.537 -7.688 -4.412 0.854 -0.171 -12.330 1.348 21.206 21.430
8 25.935 -12.822 27.214 38.471 -4.327 -5.684 0.835 -0.198 -10.217 1.040 28.254 28.375
9 32.485 -13.540 34.003 46.098 -4.459 -6.020 0.813 -0.230 -10.781 1.314 35.317 35.644
10 34.883 -14.627 36.635 49.802 -4.791 -6.791 0.767 -0.304 -11.952 1.216 37.850 38.308
11 36.740 -13.659 38.256 50.477 -4.560 -6.139 0.777 -0.287 -11.038 1.183 39.439 39.788
12 36.740 -13.659 38.258 50.477 -4.551 -6.133 0.778 -0.286 -11.025 1.194 39.452 39.806
13 43.927 -13.901 45.388 57.827 -4.999 -6.467 0.579 -0.727 -11.875 0.564 45.952 46.353
14 43.927 -13.901 45.391 57.827 -4.988 -6.470 0.584 -0.711 -11.865 0.572 45.963 46.396
...
--- !SelfEnergy_ee
iteration_state: {dtset: 11, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.854
QP_gap : 7.338
Delta_QP_KS: 0.483
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 -12.643 -14.824 -15.434 2.214 -25.822 9.385 0.729 -0.372 -16.766 0.882 -14.551 -14.227
2 10.782 -16.749 10.029 27.550 -19.731 3.279 0.856 -0.169 -16.607 0.914 10.944 11.096
3 10.782 -16.749 10.029 27.550 -19.731 3.279 0.856 -0.169 -16.606 0.914 10.944 11.097
4 10.782 -16.749 10.029 27.550 -19.730 3.298 0.856 -0.169 -16.590 0.931 10.960 11.116
5 16.014 -15.243 16.884 31.270 -8.716 -4.015 0.854 -0.170 -12.972 1.414 18.298 18.538
6 16.014 -15.243 16.884 31.270 -8.716 -4.015 0.854 -0.170 -12.972 1.414 18.298 18.539
7 16.014 -15.243 16.886 31.270 -8.708 -4.024 0.854 -0.170 -12.973 1.412 18.298 18.539
8 23.357 -15.643 24.613 39.021 -7.502 -5.977 0.823 -0.215 -13.644 0.764 25.377 25.541
9 28.575 -11.695 29.642 40.241 -4.213 -5.869 0.833 -0.200 -10.168 0.432 30.074 30.164
10 36.322 -13.873 37.511 50.199 -5.976 -5.014 0.883 -0.132 -11.189 1.499 39.010 39.182
11 36.322 -13.873 37.511 50.199 -5.976 -5.014 0.883 -0.132 -11.188 1.499 39.010 39.182
12 37.164 -11.412 38.423 48.572 -3.215 -6.175 0.781 -0.280 -9.556 0.592 39.015 39.192
13 37.164 -11.412 38.423 48.572 -3.215 -6.175 0.781 -0.280 -9.556 0.592 39.016 39.209
14 37.164 -11.412 38.424 48.572 -3.214 -6.167 0.781 -0.280 -9.549 0.599 39.023 39.210
...
New Fermi energy : 4.870467E-01 Ha , 1.325321E+01 eV
New Exchange energy : -3.206928E+00 Ha , -8.726495E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.4227 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.2750 [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 : t44o_DS11_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 1.773 -0.000) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( 9.197 -1.933) for band index: 14
. kptgw no: 3; Maximum DeltaE = ( -7.498 4.823) for band index: 14
. kptgw no: 4; Maximum DeltaE = ( 4.440 1.364) for band index: 13
. kptgw no: 5; Maximum DeltaE = ( 1.349 -0.000) for band index: 6
. kptgw no: 6; Maximum DeltaE = ( 1.499 0.000) for band index: 11
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 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 t44i_DS12_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.118011E+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 -5.728 -0.000 -0.998 0.000 -0.998 0.000 -0.998 0.000
-0.000 0.000 -2.267 -0.000 -0.732 -0.000 -0.732 -0.000 -0.732
chi0(G,G') at the 2 th omega 0.0000 31.1801 [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 -2.483 0.000 -0.300 0.000 -0.300 0.000 -0.300 0.000
-0.000 0.000 -0.653 0.000 -0.183 -0.000 -0.183 0.000 -0.183
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 5.7976
dielectric constant without local fields = 5.9389
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 33.20 [%]
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
0.172 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.172 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
Upper and lower wings at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
0.598 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
0.598 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 -6.431 -0.962 -0.786 -0.786 -0.962 -0.786 -0.962 -0.962 -0.786
0.000 -0.962 0.786 -0.786 0.962 -0.786 0.962 -0.962 0.786
2 -0.962 -4.007 0.000 -0.571 0.000 -0.571 0.000 -0.373 0.000
0.962 0.000 -1.051 0.000 -0.135 0.000 -0.135 0.000 -0.199
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.268 -0.337 -0.250 -0.250 -0.337 -0.250 -0.337 -0.337 -0.250
0.000 -0.337 0.250 -0.250 0.337 -0.250 0.337 -0.337 0.250
2 -0.337 -1.730 0.000 -0.225 0.000 -0.225 0.000 -0.063 0.000
0.337 0.000 -0.328 0.000 -0.068 0.000 -0.068 0.000 -0.068
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 65.27 [%]
--------------------------------------------------------------------------------
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 -4.779 -0.729 -0.052 -0.865 -0.865 -0.052 -0.729 -0.865 -0.865
0.000 -0.729 0.052 -0.865 0.865 -0.052 0.729 -0.865 0.865
2 -0.729 -4.403 0.000 -0.663 0.000 -0.675 0.000 -0.663 -0.000
0.729 0.000 -1.640 -0.000 -0.332 0.000 -0.336 -0.000 -0.332
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.450 -0.263 0.035 -0.246 -0.246 0.035 -0.263 -0.246 -0.246
0.000 -0.263 -0.035 -0.246 0.246 0.035 0.263 -0.246 0.246
2 -0.263 -1.883 0.000 -0.180 0.000 -0.232 0.000 -0.180 0.000
0.263 0.000 -0.509 0.000 -0.104 0.000 -0.105 0.000 -0.104
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 71.01 [%]
--------------------------------------------------------------------------------
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 -5.126 -0.964 -0.800 -0.964 -0.800 -0.964 -0.800 -0.628 0.750
0.000 -0.964 0.800 -0.964 0.800 -0.964 0.800 -0.629 -0.750
2 -0.964 -6.256 0.000 -0.983 0.000 -0.983 0.000 -0.382 0.000
0.964 0.000 -1.206 0.000 -0.202 0.000 -0.202 -0.000 -0.489
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.878 -0.282 -0.306 -0.282 -0.306 -0.282 -0.306 -0.272 0.209
0.000 -0.282 0.306 -0.282 0.306 -0.282 0.306 -0.272 -0.209
2 -0.282 -2.603 0.000 -0.392 0.000 -0.392 0.000 -0.127 0.000
0.282 0.000 -0.375 0.000 -0.064 -0.000 -0.064 -0.000 -0.116
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 69.31 [%]
--------------------------------------------------------------------------------
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 -6.566 -0.744 -0.752 -1.074 -1.043 -1.043 -1.074 -0.752 -0.744
0.000 -0.744 0.752 -1.074 1.043 -1.043 1.074 -0.752 0.744
2 -0.744 -3.348 0.000 -0.214 0.000 -0.182 0.000 -0.397 -0.000
0.744 0.000 -1.137 -0.000 -0.187 0.000 -0.145 0.000 -0.204
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.428 -0.298 -0.175 -0.378 -0.375 -0.375 -0.378 -0.175 -0.298
0.000 -0.298 0.175 -0.378 0.375 -0.375 0.378 -0.175 0.298
2 -0.298 -1.408 0.000 -0.044 0.000 -0.093 0.000 -0.134 -0.000
0.298 0.000 -0.315 0.000 -0.079 0.000 -0.069 0.000 -0.071
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 64.42 [%]
--------------------------------------------------------------------------------
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 -3.330 -0.712 -0.160 -0.159 -0.712 -0.712 -0.160 -0.160 -0.712
0.000 -0.712 0.160 -0.160 0.712 -0.712 0.160 -0.160 0.712
2 -0.712 -5.170 0.000 -0.925 0.000 -0.888 0.000 -0.925 0.000
0.712 0.000 -1.716 -0.000 -0.417 -0.000 -0.525 0.000 -0.417
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -0.844 -0.198 -0.014 -0.014 -0.198 -0.198 -0.014 -0.014 -0.198
0.000 -0.198 0.014 -0.014 0.198 -0.198 0.014 -0.014 0.198
2 -0.198 -2.217 0.000 -0.293 0.000 -0.206 0.000 -0.293 0.000
0.198 0.000 -0.556 0.000 -0.120 -0.000 -0.145 0.000 -0.120
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 81.83 [%]
================================================================================
== 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: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
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/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
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 = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.8499 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.5475 [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 : 6.850
QP_gap : 7.341
Delta_QP_KS: 0.491
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 9.981 -13.297 -15.526 3.291 0.856 -0.168 -12.388 0.909 10.890
5 16.831 -12.172 -6.519 -4.015 0.855 -0.170 -10.772 1.400 18.231
...
--- !SelfEnergy_ee
iteration_state: {dtset: 13, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.985
QP_gap : 12.972
Delta_QP_KS: -0.012
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
4 1.544 -12.598 -16.239 4.554 0.833 -0.201 -11.838 0.760 2.304
5 14.529 -10.776 -5.734 -4.173 0.861 -0.162 -10.028 0.748 15.276
...
== 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
ecut 8.00000000E+00 Hartree
ecuteps 2.00000000E+00 Hartree
ecutsigx 8.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
etotal1 -1.1729560134E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
etotal6 0.0000000000E+00
etotal7 -1.1752363374E+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 -6.5448108308E-25 2.4892665724E-41 6.5448108308E-25
6.5448108308E-25 -2.4892665724E-41 -6.5448108308E-25
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 -1.9634432492E-24 -3.7338998587E-41 1.9634432492E-24
1.9634432492E-24 3.7338998587E-41 -1.9634432492E-24
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 11
ixc2 11
ixc3 11
ixc4 11
ixc5 11
ixc6 11
ixc7 -428
ixc8 11
ixc9 11
ixc10 11
ixc11 11
ixc12 11
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
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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
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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
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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
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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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 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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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
ngfft 15 15 15
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
pawecutdg 4.00000000E+01 Hartree
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 4.8564641803E-03 4.8564641803E-03 4.8564641803E-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 5.5281582855E-03 5.5281582855E-03 5.5281582855E-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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [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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