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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t66/t66.abi
- output file -> t66.abo
- root for input files -> t66i
- root for output files -> t66o
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 = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 10
mpw = 295 nfft = 8000 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 11.244 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.227 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 19
mpw = 303 nfft = 8000 nkpt = 19
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 10.507 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.198 Mbytes ; DEN or POT disk file : 0.490 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 19
mpw = 692 nfft = 19683 nkpt = 19
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 16.486 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.011 Mbytes ; DEN or POT disk file : 0.490 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 19
mpw = 692 nfft = 19683 nkpt = 19
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 18.582 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.018 Mbytes ; DEN or POT disk file : 0.490 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 = 17 lmnmax = 8
lnmax = 4 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 19
mpw = 692 nfft = 19683 nkpt = 19
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 18.582 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.018 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw4 1 6 1 6 1 6
bdgw5 1 6 1 6 1 6
diemac 1.20000000E+01
ecut1 8.00000000E+00 Hartree
ecut2 8.00000000E+00 Hartree
ecut3 1.40000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.40000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 6.00000000E+00 Hartree
ecutsigx5 6.00000000E+00 Hartree
ecutwfn 1.40000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getden5 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getscr5 3
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
getwfk5 2
gw_sigxcore1 0
gw_sigxcore2 0
gw_sigxcore3 0
gw_sigxcore4 0
gw_sigxcore5 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 3
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
inclvkb5 2
iscf1 17
iscf2 -2
iscf3 17
iscf4 17
iscf5 17
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk5 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
ixc 2
jdtset 1 2 3 4 5
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptgw5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.08680000E+01
P mkmem1 10
P mkmem2 19
P mkmem3 19
P mkmem4 19
P mkmem5 19
natom 2
nband1 5
nband2 25
nband3 15
nband4 25
nband5 25
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft1 20 20 20
ngfft2 20 20 20
ngfft3 27 27 27
ngfft4 27 27 27
ngfft5 27 27 27
ngfftdg 40 40 40
nkpt1 10
nkpt2 19
nkpt3 19
nkpt4 19
nkpt5 19
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 3
nkptgw5 3
npweps1 0
npweps2 0
npweps3 27
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 169
npwsigx5 169
npwwfn1 0
npwwfn2 0
npwwfn3 645
npwwfn4 645
npwwfn5 645
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 4
pawecutdg 3.20000000E+01 Hartree
pawprtvol 3
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 0.00000000E+00 Hartree
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
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk5 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
useylm 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk4 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk5 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
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: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 32.000 => boxcut(ratio)= 2.17426
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 2 1 0 620 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.81165366
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 620 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 616 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.54064827E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0607791832112 -8.061E+00 2.215E-02 8.963E+00
ETOT 2 -8.0468434546158 1.394E-02 4.582E-03 1.417E+00
ETOT 3 -8.0415592065562 5.284E-03 2.939E-04 1.655E-02
ETOT 4 -8.0416179670309 -5.876E-05 1.077E-04 2.342E-03
ETOT 5 -8.0416124441781 5.523E-06 5.094E-06 3.971E-05
ETOT 6 -8.0416123544370 8.974E-08 2.405E-06 2.234E-06
ETOT 7 -8.0416123550829 -6.459E-10 1.154E-07 2.695E-08
ETOT 8 -8.0416123550940 -1.109E-11 5.988E-08 5.394E-11
ETOT 9 -8.0416123550945 -4.725E-13 2.903E-09 1.567E-11
ETOT 10 -8.0416123550941 4.405E-13 1.537E-09 7.551E-13
ETOT 11 -8.0416123550942 -1.705E-13 9.928E-11 1.751E-13
At SCF step 11 max residual= 9.93E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59594575E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59594575E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59594575E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -1.705E-13, res2: 1.751E-13, residm: 9.928E-11, diffor: null, }
etotal : -8.04161236E+00
entropy : 0.00000000E+00
fermie : 1.95662542E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.59594575E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.59594575E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.59594575E-05, ]
pressure_GPa: -7.6375E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -2.57368734E-32, -2.31631860E-31, 2.31631860E-31, ]
- [ 2.57368734E-32, 2.31631860E-31, -2.31631860E-31, ]
force_length_stats: {min: 3.28586403E-31, max: 3.28586403E-31, mean: 3.28586403E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.33824225
2 1.81165 1.33824225
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.134322742847050
Compensation charge over fine fft grid = -0.134322964340771
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43988 1.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01197 2.31371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553
Atom # 2
0.43988 1.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01197 2.31371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553
Augmentation waves occupancies Rhoij:
Atom # 1
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
Atom # 2
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.534E-12; max= 99.276E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.6491E-30; max dE/dt= 1.5777E-30; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.8970945E-31 2.3163186E-31 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= 9.7552512E-30 1.1910988E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t66o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.19566 Average Vxc (hartree)= -0.36158
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.20914 0.08685 0.15718 0.15995 0.28311
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.02573560809936E+00
hartree : 5.39895149766580E-01
xc : -6.92408140587388E+00
Ewald energy : -8.43581958561899E+00
psp_core : 1.70297264994307E-01
local_psp : -2.41472085911555E+00
spherical_terms : 5.99708165327341E+00
total_energy : -8.04161217447476E+00
total_energy_eV : -2.18823395732882E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.47943287818120E-01
Ewald energy : -8.43581958561899E+00
psp_core : 1.70297264994307E-01
xc_dc : -4.12322662840820E+00
spherical_terms : 4.19919330612053E+00
total_energy_dc : -8.04161235509424E+00
total_energy_dc_eV : -2.18823400647788E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.59594575E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.59594575E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.59594575E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6375E-01 GPa]
- sigma(1 1)= 7.63753479E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.63753479E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.63753479E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 19, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 303, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 32.000 => boxcut(ratio)= 2.17426
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t66o_DS2_EIG
Non-SCF case, kpt 1 ( -0.12500 -0.12500 0.00000), residuals and eigenvalues=
9.63E-11 4.34E-11 4.34E-11 7.49E-11 5.08E-11 2.54E-11 8.17E-11 1.83E-11
2.83E-11 2.93E-11 1.22E-11 2.56E-11 7.79E-11 1.88E-11 4.78E-11 2.20E-11
5.19E-11 5.36E-11 2.04E-11 5.75E-11 8.64E-11 9.69E-11 3.53E-11 1.29E-07
2.80E-04
-2.2658E-01 1.5722E-01 1.7620E-01 1.7620E-01 2.7819E-01 3.4232E-01
3.4232E-01 3.6697E-01 4.4641E-01 5.0641E-01 5.3126E-01 6.3549E-01
6.3549E-01 6.5393E-01 8.3452E-01 9.7188E-01 9.7188E-01 1.0229E+00
1.0510E+00 1.0830E+00 1.2008E+00 1.2045E+00 1.2045E+00 1.3660E+00
1.3669E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.960E-11, diffor: 0.000E+00, }
etotal : -8.04161236E+00
entropy : 0.00000000E+00
fermie : 1.95662542E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.33824225
2 1.81165 1.33824225
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = -0.134322769655681
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43988 1.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01197 2.31371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553
Atom # 2
0.43988 1.01197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01197 2.31371 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62553
Augmentation waves occupancies Rhoij:
Atom # 1
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
Atom # 2
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.288E-12; max= 99.604E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t66o_DS2_EIG
Eigenvalues (hartree) for nkpt= 19 k points:
kpt# 1, nband= 25, wtk= 0.02344, kpt= -0.1250 -0.1250 0.0000 (reduced coord)
-0.22658 0.15722 0.17620 0.17620 0.27819 0.34232 0.34232 0.36697
0.44641 0.50641 0.53126 0.63549 0.63549 0.65393 0.83452 0.97188
0.97188 1.02290 1.05100 1.08299 1.20078 1.20446 1.20446 1.36600
1.36690
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 19, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 692, }
cutoff_energies: {ecut: 14.0, pawecutdg: 32.0, }
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 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 2 1 0 620 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.81165366
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 620 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 616 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 620
Size of radial mesh for partial waves........... 620
Size of radial mesh for [pseudo] core density... 620
Size of radial mesh for [pseudo] kin core density 0
Size of radial mesh for pseudo valence density.. 0
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... -1
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 1
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ...................................... 0
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 0
Has coretau .................................... 0
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 2
Has nablaphi ................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -9.14814082E+00
1/q d(tNcore(q))/dq for q=0 ..................... -2.41142478E+01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
XC energy for the core density .................. -1.83010491E+01
Lamb shielding due to core density .............. 0.00000000E+00
Radius of the PAW sphere ........................ 1.81165366E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.81165366E+00
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 11
- Number of bands treated by each node ~11
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.134322769655681
Compensation charge over fine fft grid = -0.134322964340771
Total number of electrons per unit cell = 8.0003 (Spherical mesh), 8.0003 (FFT mesh)
average of density, n = 0.030005
r_s = 1.9964
omega_plasma = 16.7091 [eV]
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Atom # 2
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Augmentation waves occupancies Rhoij:
Atom # 1
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
Atom # 2
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.670000E+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 -15.019 0.000 -0.025 0.001 -0.023 -0.000 -0.036 -0.001
-0.000 0.000 -4.554 -0.000 -0.242 -0.000 -0.245 -0.001 -0.239
chi0(G,G') at the 2 th omega 0.0000 16.7000 [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 -4.981 0.000 0.090 0.000 0.091 -0.000 0.083 -0.001
-0.000 0.000 -1.052 -0.000 -0.111 -0.000 -0.113 -0.000 -0.110
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 16.4579
dielectric constant without local fields = 17.8496
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 32.97 [%]
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
0.061 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
0.061 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
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
0.518 0.009 -0.009 -0.027 0.027 0.027 -0.027 -0.009 0.009
-0.000 0.009 0.009 -0.027 -0.027 0.027 0.027 -0.009 -0.009
1 2 3 4 5 6 7 8 9
0.518 0.009 -0.009 -0.027 0.027 0.027 -0.027 -0.009 0.009
-0.000 -0.009 -0.009 0.027 0.027 -0.027 -0.027 0.009 0.009
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -11.573 -2.287 -0.274 -0.275 -2.287 -0.275 -2.287 -2.287 -0.275
0.000 -2.287 0.274 -0.275 2.287 -0.275 2.287 -2.287 0.275
2 -2.287 -13.673 -0.002 -0.306 -0.001 -0.304 -0.001 -0.275 -0.001
2.287 0.000 -3.095 -0.002 0.299 0.001 0.297 0.000 -0.262
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.419 -0.409 0.066 0.066 -0.409 0.066 -0.409 -0.409 0.066
0.000 -0.409 -0.066 0.066 0.409 0.066 0.409 -0.409 -0.066
2 -0.409 -4.525 -0.001 0.049 -0.000 0.050 -0.001 0.068 -0.000
0.409 0.000 -0.912 -0.001 0.000 0.001 -0.001 -0.000 -0.073
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 71.11 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.250000, 0.125000, 0.125000) [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 -7.724 -1.809 1.013 -1.303 -1.304 1.013 -1.809 -1.304 -1.304
0.000 -1.809 -1.013 -1.304 1.304 1.013 1.809 -1.304 1.303
2 -1.809 -13.592 -0.001 -0.535 -0.001 -0.093 -0.000 -0.545 -0.000
1.809 0.000 -3.813 -0.007 0.028 0.007 0.205 -0.000 0.034
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.746 -0.323 0.214 -0.125 -0.125 0.214 -0.323 -0.125 -0.125
0.000 -0.323 -0.214 -0.125 0.125 0.214 0.323 -0.125 0.125
2 -0.323 -4.581 -0.001 0.064 -0.000 0.078 0.000 0.058 -0.000
0.323 0.000 -0.993 -0.005 -0.046 0.004 -0.022 -0.000 -0.043
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 78.06 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000,-0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.993 -1.899 -0.986 -1.899 -0.987 -1.899 -0.986 2.388 -1.605
0.000 -1.898 0.987 -1.898 0.986 -1.898 0.986 2.388 1.605
2 -1.899 -14.489 0.003 -0.499 -0.000 -0.498 -0.001 0.563 -0.002
1.898 0.000 -3.269 0.006 0.119 0.000 0.117 -0.005 0.082
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.088 -0.287 -0.043 -0.287 -0.044 -0.287 -0.043 0.371 -0.427
0.000 -0.287 0.044 -0.287 0.043 -0.287 0.043 0.371 0.428
2 -0.287 -4.766 0.002 0.052 -0.000 0.052 -0.001 0.077 -0.001
0.287 0.000 -0.932 0.004 -0.069 -0.000 -0.071 -0.003 -0.019
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 74.12 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.250000, 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 -16.696 -2.464 -1.694 -1.764 -2.767 -1.765 -2.767 -2.430 0.284
0.000 -2.463 1.694 -1.764 2.766 -1.764 2.767 -2.429 -0.284
2 -2.464 -13.751 -0.001 -0.089 -0.001 -0.089 -0.002 0.167 -0.001
2.463 0.000 -1.916 0.002 0.219 0.001 0.218 -0.006 -0.390
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.233 -0.587 -0.454 -0.199 -0.651 -0.199 -0.651 -0.679 0.265
0.000 -0.586 0.454 -0.199 0.650 -0.199 0.651 -0.679 -0.265
2 -0.587 -4.570 -0.001 -0.025 -0.001 -0.026 -0.001 0.088 -0.000
0.586 0.000 -0.618 0.001 0.030 0.001 0.029 -0.004 -0.135
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 61.23 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.250000,-0.125000, 0.125000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -12.969 -2.367 0.292 -2.304 -1.418 -1.417 -2.305 0.293 -2.367
0.000 -2.367 -0.292 -2.304 1.417 -1.417 2.304 0.293 2.367
2 -2.367 -12.734 0.001 -0.329 -0.001 -0.389 -0.000 -0.200 -0.001
2.367 0.000 -3.122 -0.000 -0.072 0.000 0.270 0.001 0.366
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.724 -0.497 0.207 -0.379 -0.164 -0.163 -0.380 0.207 -0.497
0.000 -0.497 -0.207 -0.379 0.163 -0.163 0.379 0.207 0.497
2 -0.497 -4.270 0.001 0.070 -0.001 0.050 -0.000 0.050 -0.001
0.497 0.000 -0.899 0.000 -0.028 -0.000 0.003 0.001 0.007
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 68.62 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.000000, 0.375000,-0.125000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -14.648 -2.260 -2.304 -1.060 -2.605 -2.260 -2.304 -2.071 1.776
0.000 -2.259 2.304 -1.061 2.604 -2.260 2.304 -2.071 -1.776
2 -2.260 -15.848 -0.002 0.413 -0.001 -0.102 -0.001 0.055 0.000
2.259 0.000 -2.185 0.003 0.269 0.001 0.183 -0.007 -0.505
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.784 -0.371 -0.525 -0.073 -0.607 -0.370 -0.525 -0.646 0.432
0.000 -0.370 0.525 -0.074 0.607 -0.371 0.525 -0.646 -0.432
2 -0.371 -5.024 -0.001 0.022 -0.001 -0.017 -0.001 0.063 0.000
0.370 0.000 -0.684 0.002 0.009 0.001 -0.007 -0.005 -0.158
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 63.06 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.125000,-0.125000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.848 0.327 -1.393 -1.393 0.327 -1.393 0.327 0.327 -1.393
0.000 0.327 1.393 -1.393 -0.327 -1.393 -0.327 0.327 1.393
2 0.327 -15.843 0.001 -0.188 0.001 -0.186 -0.000 1.067 -0.001
-0.327 0.000 -3.992 0.000 -0.491 0.000 -0.494 -0.001 -0.258
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.384 0.092 -0.185 -0.185 0.092 -0.185 0.092 0.092 -0.185
0.000 0.092 0.185 -0.185 -0.092 -0.185 -0.092 0.092 0.185
2 0.092 -5.083 0.001 0.076 0.001 0.078 -0.000 0.096 -0.001
-0.092 0.000 -1.017 0.000 -0.157 -0.000 -0.159 -0.000 -0.103
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 82.69 [%]
--------------------------------------------------------------------------------
q-point number 9 q = ( 0.375000, 0.375000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -15.523 -2.586 -0.933 -0.934 -2.585 -0.934 -2.585 -2.586 -0.934
0.000 -2.585 0.932 -0.933 2.585 -0.933 2.585 -2.585 0.934
2 -2.586 -12.454 -0.000 -0.248 -0.001 -0.247 -0.001 0.092 0.000
2.585 0.000 -2.392 -0.004 0.362 0.002 0.361 -0.000 -0.188
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.795 -0.610 -0.075 -0.075 -0.610 -0.075 -0.610 -0.610 -0.076
0.000 -0.610 0.075 -0.075 0.609 -0.075 0.609 -0.609 0.075
2 -0.610 -4.139 -0.000 0.013 -0.000 0.014 -0.001 0.089 -0.000
0.610 0.000 -0.743 -0.002 0.028 0.001 0.027 -0.000 -0.042
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 61.98 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.250000, 0.375000,-0.125000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -16.631 -2.576 -1.702 -0.720 -2.664 -1.703 -2.575 -2.664 -0.720
0.000 -2.575 1.702 -0.719 2.663 -1.703 2.574 -2.664 0.719
2 -2.576 -13.150 0.000 -0.059 -0.002 -0.120 -0.001 0.031 -0.000
2.575 0.000 -2.028 -0.004 0.360 0.001 0.160 -0.000 -0.150
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.023 -0.603 -0.297 0.074 -0.652 -0.298 -0.603 -0.652 0.074
0.000 -0.602 0.297 0.074 0.651 -0.298 0.602 -0.652 -0.074
2 -0.603 -4.360 0.000 0.001 -0.001 -0.007 -0.001 0.087 -0.000
0.602 0.000 -0.672 -0.003 0.027 0.001 0.028 -0.000 -0.086
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 61.45 [%]
--------------------------------------------------------------------------------
q-point number 11 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 -15.292 -2.372 -2.372 0.172 -2.391 -2.372 -2.372 -2.391 0.173
0.000 -2.372 2.371 0.173 2.391 -2.372 2.372 -2.391 -0.173
2 -2.372 -14.993 -0.001 0.672 -0.001 -0.113 -0.001 -0.182 0.000
2.372 0.000 -2.130 -0.002 0.214 0.001 0.157 -0.001 -0.108
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.547 -0.423 -0.423 0.224 -0.610 -0.423 -0.423 -0.610 0.224
0.000 -0.423 0.423 0.224 0.610 -0.423 0.423 -0.610 -0.224
2 -0.423 -4.860 -0.000 0.042 -0.001 -0.001 -0.001 0.057 0.000
0.423 0.000 -0.718 -0.001 0.011 0.001 -0.012 -0.001 -0.132
Average fulfillment of the sum rule on Im[epsilon] for q-point 11 : 63.88 [%]
--------------------------------------------------------------------------------
q-point number 12 q = ( 0.375000, 0.000000, 0.125000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -13.097 -2.030 1.680 -2.145 -1.631 -1.221 -2.535 -1.221 -2.535
0.000 -2.030 -1.680 -2.145 1.630 -1.220 2.535 -1.221 2.535
2 -2.030 -11.864 -0.001 -0.151 -0.001 -0.127 0.000 -0.131 -0.002
2.030 0.000 -3.445 -0.007 -0.061 0.008 0.307 0.000 0.309
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.010 -0.560 0.388 -0.336 -0.333 -0.068 -0.482 -0.068 -0.482
0.000 -0.560 -0.388 -0.336 0.333 -0.068 0.482 -0.068 0.482
2 -0.560 -4.003 -0.000 0.070 -0.001 0.056 0.000 0.054 -0.001
0.560 0.000 -0.892 -0.005 -0.007 0.005 0.004 0.000 0.005
Average fulfillment of the sum rule on Im[epsilon] for q-point 12 : 66.55 [%]
--------------------------------------------------------------------------------
q-point number 13 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 -14.401 -2.038 -2.399 -2.037 -2.399 -2.038 -2.399 -1.965 2.826
0.000 -2.037 2.400 -2.039 2.399 -2.038 2.400 -1.966 -2.827
2 -2.038 -16.415 -0.002 0.100 -0.001 0.099 -0.001 0.314 -0.000
2.037 0.000 -2.144 0.002 0.243 0.001 0.242 -0.007 -0.932
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.419 -0.391 -0.642 -0.390 -0.642 -0.390 -0.642 -0.695 0.505
0.000 -0.390 0.642 -0.391 0.642 -0.391 0.642 -0.695 -0.506
2 -0.391 -5.113 -0.001 -0.026 -0.000 -0.026 -0.000 0.069 -0.000
0.390 0.000 -0.589 0.001 0.004 0.001 0.003 -0.005 -0.126
Average fulfillment of the sum rule on Im[epsilon] for q-point 13 : 62.29 [%]
--------------------------------------------------------------------------------
q-point number 14 q = ( 0.250000,-0.375000, 0.125000) [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 -17.194 -2.647 -1.583 -2.706 -2.430 -2.147 -2.645 0.569 -2.320
0.000 -2.647 1.584 -2.705 2.429 -2.146 2.644 0.569 2.320
2 -2.647 -11.059 0.000 0.097 -0.001 0.127 -0.000 -0.384 -0.001
2.647 0.000 -2.165 0.002 0.223 -0.002 0.272 0.001 0.362
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.788 -0.705 -0.185 -0.683 -0.482 -0.617 -0.621 0.333 -0.711
0.000 -0.705 0.186 -0.683 0.482 -0.617 0.620 0.333 0.711
2 -0.705 -3.714 0.000 0.101 -0.001 0.069 -0.000 0.005 -0.001
0.705 0.000 -0.589 0.002 0.013 -0.001 0.027 0.001 0.006
Average fulfillment of the sum rule on Im[epsilon] for q-point 14 : 61.33 [%]
--------------------------------------------------------------------------------
q-point number 15 q = ( 0.375000,-0.375000, 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 -17.926 -2.330 -0.777 -2.730 -2.730 -2.729 -2.729 -0.776 -2.330
0.000 -2.330 0.777 -2.728 2.729 -2.729 2.730 -0.776 2.330
2 -2.330 -9.434 0.001 0.498 -0.001 0.499 -0.001 -0.097 -0.001
2.330 0.000 -2.358 0.004 0.278 -0.001 0.275 -0.001 0.128
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.336 -0.730 0.031 -0.697 -0.697 -0.696 -0.696 0.031 -0.730
0.000 -0.730 -0.031 -0.696 0.696 -0.696 0.697 0.031 0.730
2 -0.730 -3.103 0.000 0.112 -0.001 0.113 -0.001 0.022 -0.000
0.730 0.000 -0.537 0.003 0.012 -0.001 0.010 -0.000 -0.007
Average fulfillment of the sum rule on Im[epsilon] for q-point 15 : 60.05 [%]
--------------------------------------------------------------------------------
q-point number 16 q = ( 0.250000,-0.375000,-0.125000) [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 -17.694 -2.506 -0.692 -2.373 -2.741 -2.741 -2.373 -0.692 -2.506
0.000 -2.506 0.693 -2.372 2.741 -2.741 2.373 -0.692 2.506
2 -2.506 -10.523 -0.000 0.185 -0.001 0.170 -0.000 -0.164 -0.001
2.506 0.000 -2.494 0.002 0.325 0.000 0.178 -0.002 0.363
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.624 -0.701 0.113 -0.532 -0.640 -0.640 -0.532 0.113 -0.701
0.000 -0.701 -0.113 -0.531 0.640 -0.640 0.532 0.113 0.701
2 -0.701 -3.510 -0.000 0.067 -0.001 0.098 -0.000 0.025 -0.001
0.701 0.000 -0.668 0.002 0.021 -0.000 0.010 -0.001 0.006
Average fulfillment of the sum rule on Im[epsilon] for q-point 16 : 60.61 [%]
--------------------------------------------------------------------------------
q-point number 17 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 -17.338 -2.598 -1.495 -1.497 -2.597 -1.497 -2.597 -2.597 -1.499
0.000 -2.598 1.495 -1.496 2.596 -1.496 2.596 -2.596 1.498
2 -2.598 -10.923 0.001 -0.052 -0.001 -0.051 -0.001 0.338 -0.000
2.598 0.000 -1.863 -0.005 0.357 0.001 0.356 -0.000 -0.083
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.090 -0.731 -0.303 -0.304 -0.730 -0.304 -0.730 -0.730 -0.306
0.000 -0.730 0.303 -0.304 0.730 -0.304 0.730 -0.729 0.305
2 -0.731 -3.656 0.001 -0.009 -0.000 -0.009 -0.001 0.123 -0.000
0.730 0.000 -0.535 -0.003 0.024 0.001 0.023 -0.000 -0.019
Average fulfillment of the sum rule on Im[epsilon] for q-point 17 : 59.16 [%]
--------------------------------------------------------------------------------
q-point number 18 q = ( 0.375000, 0.500000,-0.125000) [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 -18.189 -2.559 -2.037 -1.507 -2.653 -2.040 -2.558 -2.653 -1.505
0.000 -2.558 2.037 -1.505 2.651 -2.039 2.557 -2.652 1.505
2 -2.559 -11.561 0.000 -0.058 -0.001 0.104 -0.001 0.325 -0.000
2.558 0.000 -1.504 -0.004 0.336 0.001 0.159 -0.001 -0.059
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.242 -0.738 -0.493 -0.159 -0.741 -0.494 -0.737 -0.741 -0.159
0.000 -0.737 0.492 -0.159 0.740 -0.494 0.737 -0.741 0.159
2 -0.738 -3.884 0.000 -0.035 -0.001 -0.020 -0.001 0.122 -0.000
0.737 0.000 -0.468 -0.003 0.022 0.001 0.031 -0.001 -0.048
Average fulfillment of the sum rule on Im[epsilon] for q-point 18 : 59.46 [%]
--------------------------------------------------------------------------------
q-point number 19 q = ( 0.250000, 0.500000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -18.820 -2.675 -2.456 -1.640 -2.503 -2.458 -2.673 -2.503 -1.639
0.000 -2.673 2.455 -1.639 2.501 -2.458 2.673 -2.502 1.639
2 -2.675 -11.997 -0.000 -0.118 -0.001 0.107 -0.001 0.462 -0.000
2.673 0.000 -1.153 -0.002 0.287 0.001 0.016 -0.002 0.148
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.558 -0.754 -0.653 -0.107 -0.741 -0.654 -0.753 -0.741 -0.106
0.000 -0.753 0.653 -0.106 0.740 -0.654 0.753 -0.740 0.106
2 -0.754 -4.033 -0.000 -0.049 -0.001 -0.006 -0.001 0.127 -0.000
0.753 0.000 -0.371 -0.001 0.013 0.001 0.032 -0.001 -0.063
Average fulfillment of the sum rule on Im[epsilon] for q-point 19 : 59.86 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 19, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 692, }
cutoff_energies: {ecut: 14.0, pawecutdg: 32.0, }
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 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 620
Size of radial mesh for partial waves........... 620
Size of radial mesh for [pseudo] core density... 620
Size of radial mesh for [pseudo] kin core density 0
Size of radial mesh for pseudo valence density.. 0
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... -1
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 1
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ...................................... 0
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 0
Has coretau .................................... 0
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has nablaphi ................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -9.14814082E+00
1/q d(tNcore(q))/dq for q=0 ..................... -2.41142478E+01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
XC energy for the core density .................. -1.83010491E+01
Lamb shielding due to core density .............. 0.00000000E+00
Radius of the PAW sphere ........................ 1.81165366E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.81165366E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.134322769655681
Compensation charge over fine fft grid = -0.134322964340771
Total number of electrons per unit cell = 8.0003 (Spherical mesh), 8.0003 (FFT mesh)
average of density, n = 0.030005
r_s = 1.9964
omega_plasma = 16.7091 [eV]
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Atom # 2
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Augmentation waves occupancies Rhoij:
Atom # 1
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
Atom # 2
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5361 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.4948 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 507
number of bands 25
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
number of frequencies for dSigma/dE 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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 507
number of bands 15
number of q-points in IBZ 19
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: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.536
QP_gap : 2.982
Delta_QP_KS: 0.446
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.442 -10.626 -17.206 7.945 0.516 -0.939 -9.922 0.704 -5.738
2 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.040 0.456 6.076
3 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.040 0.456 6.076
4 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.040 0.456 6.076
5 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.337 0.902 9.058
6 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.337 0.902 9.058
7 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.337 0.902 9.058
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.476
QP_gap : 3.930
Delta_QP_KS: 0.455
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -2.251 -11.018 -15.704 5.270 0.674 -0.483 -10.624 0.394 -1.857
2 -2.251 -11.018 -15.704 5.270 0.674 -0.483 -10.624 0.394 -1.857
3 2.726 -10.787 -12.908 2.474 0.761 -0.315 -10.518 0.269 2.995
4 2.726 -10.787 -12.908 2.474 0.761 -0.315 -10.518 0.269 2.995
5 6.202 -9.225 -5.334 -2.981 0.795 -0.258 -8.502 0.724 6.926
6 6.202 -9.225 -5.334 -2.981 0.795 -0.258 -8.502 0.724 6.926
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.692
QP_gap : 3.244
Delta_QP_KS: 0.552
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.071 -11.009 -16.565 6.378 0.624 -0.602 -10.496 0.514 -3.557
2 -1.440 -10.391 -14.608 4.594 0.683 -0.463 -10.133 0.258 -1.182
3 4.409 -11.247 -12.631 1.878 0.775 -0.291 -10.864 0.383 4.792
4 4.409 -11.247 -12.631 1.878 0.775 -0.291 -10.864 0.383 4.792
5 7.101 -10.347 -6.136 -3.027 0.790 -0.266 -9.412 0.935 8.036
6 8.929 -9.838 -5.087 -3.611 0.782 -0.279 -8.947 0.891 9.820
7 8.929 -9.838 -5.087 -3.611 0.782 -0.279 -8.947 0.891 9.820
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 19, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 692, }
cutoff_energies: {ecut: 14.0, pawecutdg: 32.0, }
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 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 620
Size of radial mesh for partial waves........... 620
Size of radial mesh for [pseudo] core density... 620
Size of radial mesh for [pseudo] kin core density 0
Size of radial mesh for pseudo valence density.. 0
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... -1
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 1
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ...................................... 0
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 0
Has coretau .................................... 0
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has nablaphi ................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -9.14814082E+00
1/q d(tNcore(q))/dq for q=0 ..................... -2.41142478E+01
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
XC energy for the core density .................. -1.83010491E+01
Lamb shielding due to core density .............. 0.00000000E+00
Radius of the PAW sphere ........................ 1.81165366E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.81165366E+00
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = -0.134322769655681
Compensation charge over fine fft grid = -0.134322964340771
Total number of electrons per unit cell = 8.0003 (Spherical mesh), 8.0003 (FFT mesh)
average of density, n = 0.030005
r_s = 1.9964
omega_plasma = 16.7091 [eV]
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Atom # 2
0.43987 1.01195 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01195 2.31366 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000 0.00000
0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356 0.00000
0.00000 0.00000 0.00000 0.00000 0.13719 0.00000 0.00000 0.29356
0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000 0.00000
0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552 0.00000
0.00000 0.00000 0.00000 0.00000 0.29356 0.00000 0.00000 0.62552
Augmentation waves occupancies Rhoij:
Atom # 1
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
Atom # 2
1.15470 0.07315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07315 0.01231 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000 0.00000
0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231 0.00000
0.00000 0.00000 0.00000 0.00000 1.77462 0.00000 0.00000 -0.20231
0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000 0.00000
0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664 0.00000
0.00000 0.00000 0.00000 0.00000 -0.20231 0.00000 0.00000 0.02664
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5361 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.4948 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 169
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 507
number of bands 25
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
number of frequencies for dSigma/dE 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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 507
number of bands 15
number of q-points in IBZ 19
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: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.536
QP_gap : 2.987
Delta_QP_KS: 0.451
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.442 -10.626 -17.206 7.945 0.516 -0.939 -9.942 0.724 -5.717
2 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.076 0.588 6.208
3 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.076 0.588 6.208
4 5.620 -11.496 -12.344 1.431 0.783 -0.277 -11.076 0.588 6.208
5 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.375 1.039 9.195
6 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.375 1.039 9.195
7 8.156 -10.239 -5.795 -3.289 0.781 -0.280 -9.375 1.039 9.195
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 3.476
QP_gap : 3.976
Delta_QP_KS: 0.501
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -2.251 -11.018 -15.704 5.270 0.674 -0.483 -10.648 0.443 -1.807
2 -2.251 -11.018 -15.704 5.270 0.674 -0.483 -10.648 0.443 -1.807
3 2.726 -10.787 -12.908 2.474 0.761 -0.315 -10.540 0.339 3.065
4 2.726 -10.787 -12.908 2.474 0.761 -0.315 -10.540 0.339 3.065
5 6.202 -9.225 -5.334 -2.981 0.795 -0.258 -8.532 0.840 7.042
6 6.202 -9.225 -5.334 -2.981 0.795 -0.258 -8.532 0.840 7.042
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 2.692
QP_gap : 3.311
Delta_QP_KS: 0.619
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.071 -11.009 -16.565 6.378 0.624 -0.602 -10.521 0.556 -3.515
2 -1.440 -10.391 -14.608 4.594 0.683 -0.463 -10.154 0.302 -1.138
3 4.409 -11.247 -12.631 1.878 0.775 -0.291 -10.894 0.485 4.894
4 4.409 -11.247 -12.631 1.878 0.775 -0.291 -10.894 0.485 4.894
5 7.101 -10.347 -6.136 -3.027 0.790 -0.266 -9.457 1.104 8.205
6 8.929 -9.838 -5.087 -3.611 0.782 -0.279 -8.988 1.040 9.968
7 8.929 -9.838 -5.087 -3.611 0.782 -0.279 -8.988 1.040 9.968
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bdgw4 1 6 1 6 1 6
bdgw5 1 6 1 6 1 6
diemac 1.20000000E+01
ecut1 8.00000000E+00 Hartree
ecut2 8.00000000E+00 Hartree
ecut3 1.40000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.40000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 6.00000000E+00 Hartree
ecutsigx5 6.00000000E+00 Hartree
ecutwfn 1.40000000E+01 Hartree
etotal1 -8.0416123551E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -2.5736873356E-32 -2.3163186020E-31 2.3163186020E-31
2.5736873356E-32 2.3163186020E-31 -2.3163186020E-31
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getden5 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getscr5 3
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
getwfk5 2
gw_sigxcore1 0
gw_sigxcore2 0
gw_sigxcore3 0
gw_sigxcore4 0
gw_sigxcore5 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
gw_icutcoul5 3
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
inclvkb5 2
iscf1 17
iscf2 -2
iscf3 17
iscf4 17
iscf5 17
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk5 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
ixc 2
jdtset 1 2 3 4 5
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptgw5 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.08680000E+01
P mkmem1 10
P mkmem2 19
P mkmem3 19
P mkmem4 19
P mkmem5 19
natom 2
nband1 5
nband2 25
nband3 15
nband4 25
nband5 25
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft1 20 20 20
ngfft2 20 20 20
ngfft3 27 27 27
ngfft4 27 27 27
ngfft5 27 27 27
ngfftdg 40 40 40
nkpt1 10
nkpt2 19
nkpt3 19
nkpt4 19
nkpt5 19
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 3
nkptgw5 3
npweps1 0
npweps2 0
npweps3 27
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 169
npwsigx5 169
npwwfn1 0
npwwfn2 0
npwwfn3 645
npwwfn4 645
npwwfn5 645
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
optdriver5 4
pawecutdg 3.20000000E+01 Hartree
pawprtvol 3
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
ppmfrq5 0.00000000E+00 Hartree
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
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk5 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
strten1 2.5959457471E-05 2.5959457471E-05 2.5959457471E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
useylm 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk4 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk5 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 18.7 wall= 18.7
================================================================================
Calculation completed.
.Delivered 11 WARNINGs and 26 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18.7 wall= 18.7
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