scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t63.abo

2378 lines
134 KiB
Plaintext
Raw Permalink Blame History

.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_t63/t63.abi
- output file -> t63.abo
- root for input files -> t63i
- root for output files -> t63o
DATASET 1 : magnetic group, Shubnikov type IV
Fedorov space group Pm -3 m (#221)
Magnetic Bravais lattice cP_I (primitive cubic, inner magnetic, #33)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 96 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 25 mffmem = 1 mkmem = 4
mpw = 296 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 4.029 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.905 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type IV
Fedorov space group Pm -3 m (#221)
Magnetic Bravais lattice cP_I (primitive cubic, inner magnetic, #33)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 96 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 296 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.725 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type IV
Fedorov space group Pm -3 m (#221)
Magnetic Bravais lattice cP_I (primitive cubic, inner magnetic, #33)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 96 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 296 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.725 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type IV
Fedorov space group Pm -3 m (#221)
Magnetic Bravais lattice cP_I (primitive cubic, inner magnetic, #33)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 96 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 296 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.725 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type IV
Fedorov space group Pm -3 m (#221)
Magnetic Bravais lattice cP_I (primitive cubic, inner magnetic, #33)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 96 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 4
mpw = 296 nfft = 5832 nkpt = 4
================================================================================
P This job should need less than 3.837 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.725 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.2805547473E+00 5.2805547473E+00 5.2805547473E+00 Bohr
amu 1.00794000E+00
bdgw 1 2 1 2 1 2 1 2
1 2 1 2
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
ecuteps 4.30000000E+00 Hartree
ecutsigx 8.49477515E+00 Hartree
ecutwfn 1.20000000E+01 Hartree
enunit 2
- fftalg 512
fftgw 11
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 4
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gw_icutcoul 3
inclvkb1 2
inclvkb2 0
inclvkb3 2
inclvkb4 0
inclvkb5 2
jdtset 1 2 3 4 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptgw 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.11222190E+01
P mkmem 4
natom 2
nband1 25
nband2 20
nband3 20
nband4 20
nband5 20
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft 18 18 18
nkpt 4
nkptgw 3
npweps1 0
npweps2 81
npweps3 81
npweps4 81
npweps5 81
npwsigx1 0
npwsigx2 179
npwsigx3 179
npwsigx4 179
npwsigx5 179
npwwfn1 0
npwwfn2 257
npwwfn3 257
npwwfn4 257
npwwfn5 257
nspden 2
nsppol 2
nstep 20
nsym 96
ntypat 1
occ1 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ2 1.000000 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
1.000000 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
occ3 1.000000 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
1.000000 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
occ4 1.000000 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
1.000000 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 1.000000 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
1.000000 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 3
optdriver3 4
optdriver4 3
optdriver5 4
prtvol 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
spinmagntarget 0.00000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1
symchi1 1
symchi2 0
symchi3 1
symchi4 1
symchi5 1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
symsigma1 1
symsigma2 1
symsigma3 0
symsigma4 1
symsigma5 1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3971746105E+00 1.3971746105E+00 1.3971746105E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6402773737E+00 2.6402773737E+00 2.6402773737E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 2.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 3.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 4.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 5.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 296, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2805547 0.0000000 0.0000000 G(1)= 0.1893740 0.0000000 0.0000000
R(2)= 0.0000000 5.2805547 0.0000000 G(2)= 0.0000000 0.1893740 0.0000000
R(3)= 0.0000000 0.0000000 5.2805547 G(3)= 0.0000000 0.0000000 0.1893740
Unit cell volume ucvol= 1.4724435E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 12.000 => boxcut(ratio)= 2.18593
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 25 bands with npw= 284 for ikpt= 1 by node 0
P newkpt: treating 25 bands with npw= 296 for ikpt= 2 by node 0
P newkpt: treating 25 bands with npw= 288 for ikpt= 3 by node 0
P newkpt: treating 25 bands with npw= 296 for ikpt= 4 by node 0
P newkpt: treating 25 bands with npw= 284 for ikpt= 1 by node 0
P newkpt: treating 25 bands with npw= 296 for ikpt= 2 by node 0
P newkpt: treating 25 bands with npw= 288 for ikpt= 3 by node 0
P newkpt: treating 25 bands with npw= 296 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 291.500 291.463
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.98905918550095 -9.891E-01 3.451E-03 1.114E+01
ETOT 2 -0.99241121998317 -3.352E-03 1.119E-07 2.095E+00
ETOT 3 -0.99425755248727 -1.846E-03 5.107E-04 2.788E-01
ETOT 4 -0.99472883229072 -4.713E-04 2.237E-04 5.905E-03
ETOT 5 -0.99473984034302 -1.101E-05 7.466E-06 4.501E-06
ETOT 6 -0.99473984603938 -5.696E-09 2.238E-09 1.090E-07
ETOT 7 -0.99473984622107 -1.817E-10 8.779E-11 8.759E-09
At SCF step 7 max residual= 8.78E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.94640182E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94640182E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94640182E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2805547, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.2805547, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.2805547, ]
lattice_lengths: [ 5.28055, 5.28055, 5.28055, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.4724435E+02
convergence: {deltae: -1.817E-10, res2: 8.759E-09, residm: 8.779E-11, diffor: null, }
etotal : -9.94739846E-01
entropy : 0.00000000E+00
fermie : -1.23696531E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.94640182E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.94640182E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.94640182E-04, ]
pressure_GPa: -1.1611E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.590851 0.144208 0.735059 0.446643
2 2.00000 0.144206 0.590848 0.735054 -0.446642
---------------------------------------------------------------------
Sum: 0.735057 0.735056 1.470114 0.000001
Total magnetization (from the atomic spheres): 0.000001
Total magnetization (exact up - dn): -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.900E-12; max= 87.793E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.39717461049910 1.39717461049910 1.39717461049910
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.280554747329 5.280554747329 5.280554747329 bohr
= 2.794349220998 2.794349220998 2.794349220998 angstroms
prteigrs : about to open file t63o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.12370 Average Vxc (hartree)= -0.26062
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 25, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.30321 0.00621 0.35498 0.35498 0.56263 0.56751 0.71459 0.71459
0.87901 0.87901 1.01281 1.15160 1.15160 1.25343 1.25343 1.28202
1.33798 1.45953 1.60608 1.60608 1.66296 1.71836 1.71836 2.02926
2.07655
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 25, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.30321 0.00621 0.35498 0.35498 0.56263 0.56751 0.71459 0.71459
0.87901 0.87901 1.01281 1.15160 1.15160 1.25343 1.25343 1.28202
1.33798 1.45953 1.60608 1.60608 1.66296 1.71836 1.71836 2.02926
2.07655
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = -3.36595 Average Vxc (eV)= -7.09176
Eigenvalues ( eV ) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 25, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-8.25067 0.16895 9.65937 9.65937 15.31005 15.44261 19.44492 19.44492
23.91905 23.91905 27.55994 31.33668 31.33668 34.10748 34.10748 34.88545
36.40833 39.71582 43.70353 43.70353 45.25132 46.75898 46.75898 55.21908
56.50570
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues ( eV ) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 25, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-8.25065 0.16896 9.65939 9.65939 15.31006 15.44262 19.44493 19.44493
23.91906 23.91906 27.55995 31.33669 31.33669 34.10749 34.10749 34.88546
36.40835 39.71583 43.70354 43.70354 45.25133 46.75900 46.75900 55.21909
56.50571
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.44242844797279E-01
hartree : 6.04158214667691E-02
xc : -5.23848770587913E-01
Ewald energy : -6.89176350524443E-01
psp_core : 1.14060821800970E-03
local_psp : -5.87513999590775E-01
non_local_psp : 0.00000000000000E+00
total_energy : -9.94739846221074E-01
total_energy_eV : -2.70682477963590E+01
band_energy : -4.07626596921473E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.94640182E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.94640182E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.94640182E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1611E+01 GPa]
- sigma(1 1)= 1.16107131E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.16107131E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.16107131E+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: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 296, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2805547 0.0000000 0.0000000 G(1)= 0.1893740 0.0000000 0.0000000
R(2)= 0.0000000 5.2805547 0.0000000 G(2)= 0.0000000 0.1893740 0.0000000
R(3)= 0.0000000 0.0000000 5.2805547 G(3)= 0.0000000 0.0000000 0.1893740
Unit cell volume ucvol= 1.4724435E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.12500
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.37500
3) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.37500
4) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.12500
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 10
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.18750
6) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
7) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.04688
8) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.09375
9) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
10) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 1
- Remaining bands to be divided among processors nbcw = 19
- Number of bands treated by each node ~19
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.013583
r_s = 2.6000
omega_plasma = 11.2422 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.124220E+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 -8.809 -3.130 -4.545 -4.545 -4.545 -4.545 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [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 -3.025 0.071 -0.512 -0.512 -0.512 -0.512 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 4.1732
dielectric constant without local fields = 4.2119
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 80.48 [%]
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
0.240 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.012 0.012
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.240 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.012 0.012
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
0.717 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.018 0.018
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.717 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.018 0.018
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = (-0.250000,-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 -10.748 0.000 0.000 0.000 0.000 0.000 0.000 -3.374 -2.600
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.000 -8.219 -2.141 -3.375 -3.224 -3.375 -3.224 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.446 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.126 -0.463
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
2 0.000 -2.789 -0.029 -0.058 -0.576 -0.058 -0.576 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.38 [%]
--------------------------------------------------------------------------------
q-point number 3 q = (-0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.938 0.000 0.000 0.000 0.000 0.000 0.000 -2.558 -2.243
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.000 -8.191 -2.197 -3.692 -3.692 -3.225 -3.315 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.056 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.041 -0.347
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.000 -2.711 0.019 -0.321 -0.321 0.063 -0.540 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 93.05 [%]
--------------------------------------------------------------------------------
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 -4.451 0.000 0.000 0.000 0.000 0.000 0.000 -1.370 -1.392
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 0.000 -8.175 -2.695 -3.796 -3.551 -4.069 -4.069 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -0.581 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.092 -0.266
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 -0.000 -3.004 0.023 -0.243 -0.707 -0.550 -0.550 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 95.16 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.181 0.000 0.000 0.000 0.000 0.000 0.000 -2.667 -3.665
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 0.000 -3.027 -2.171 -2.518 -2.053 -2.518 -2.053 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.205 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.549 -0.430
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 -0.000 -1.861 -0.035 -0.692 -0.751 -0.692 -0.751 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 89.09 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.882 0.000 0.000 0.000 0.000 0.000 0.000 -2.176 -3.611
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 0.000 -3.158 -1.959 -2.439 -2.439 -2.519 -2.104 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.979 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.529 -0.133
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 -0.000 -1.933 0.017 -0.747 -0.747 -0.680 -0.762 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 90.08 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.214 0.000 0.000 0.000 0.000 0.000 0.000 -1.841 -2.993
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 0.000 -3.255 -1.630 -2.412 -2.412 -2.412 -2.412 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.701 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.492 -0.020
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 -0.000 -2.012 0.075 -0.747 -0.747 -0.747 -0.747 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 91.13 [%]
--------------------------------------------------------------------------------
q-point number 8 q = ( 0.500000, 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 -9.344 0.000 0.000 0.000 0.000 0.000 0.000 -1.784 -4.254
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
2 0.000 -2.662 -2.010 -1.552 -2.794 -2.296 -1.888 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.625 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.562 0.180
0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 -0.000 -1.626 -0.141 -0.663 -0.617 -0.704 -0.716 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 87.65 [%]
--------------------------------------------------------------------------------
q-point number 9 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 -8.826 0.000 0.000 0.000 0.000 0.000 0.000 -1.742 -3.708
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
2 0.000 -2.788 -1.949 -1.625 -2.752 -2.251 -2.251 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.502 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.558 0.336
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.000 -1.686 -0.104 -0.678 -0.590 -0.737 -0.737 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 88.39 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.500000, 0.500000, 0.500000) [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 -8.270 -0.000 0.000 -0.000 0.000 -0.000 0.000 -1.580 -3.747
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -2.289 -1.766 -1.381 -2.462 -1.381 -2.462 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.828 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.562 -0.151
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
2 -0.000 -1.406 -0.218 -0.615 -0.661 -0.615 -0.661 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 86.62 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 296, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2805547 0.0000000 0.0000000 G(1)= 0.1893740 0.0000000 0.0000000
R(2)= 0.0000000 5.2805547 0.0000000 G(2)= 0.0000000 0.1893740 0.0000000
R(3)= 0.0000000 0.0000000 5.2805547 G(3)= 0.0000000 0.0000000 0.1893740
Unit cell volume ucvol= 1.4724435E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.12500
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.37500
3) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.37500
4) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.12500
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 10
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.18750
6) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
7) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.04688
8) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.09375
9) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
10) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.013583
r_s = 2.6000
omega_plasma = 11.2422 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6433 [eV], located at k-point : 0.3750 0.3750 0.3750
Fundamental gap = 1.1292 [eV], Top of valence bands at : 0.3750 0.3750 0.3750
Bottom of conduction at : 0.3750 0.1250 0.1250
>>>> For spin 2
Minimum direct gap = 2.6432 [eV], located at k-point : 0.3750 0.3750 0.3750
Fundamental gap = 1.1292 [eV], Top of valence bands at : 0.3750 0.3750 0.3750
Bottom of conduction at : 0.3750 0.1250 0.1250
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 179
number of plane-waves for SigmaC and W 81
number of plane-waves for wavefunctions 257
number of bands 20
number of independent spin polarizations 2
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 10
number of symmetry operations 96
number of k-points in BZ 64
number of q-points in BZ 64
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 81
dimension of the eps^-1 matrix used 81
number of plane-waves for wavefunctions 257
number of bands 20
number of q-points in IBZ 10
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: 3, }
kpoint : [ 0.125, 0.125, 0.125, ]
spin : 1
KS_gap : 8.420
QP_gap : 8.153
Delta_QP_KS: -0.267
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -8.251 -8.451 -12.657 4.254 0.628 -0.593 -8.421 0.030 -8.221
2 0.169 -9.615 -4.382 -5.636 0.587 -0.705 -9.851 -0.237 -0.068
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.125, 0.125, 0.125, ]
spin : 2
KS_gap : 8.420
QP_gap : 8.153
Delta_QP_KS: -0.266
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -8.251 -8.451 -12.657 4.254 0.628 -0.593 -8.421 0.030 -8.221
2 0.169 -9.615 -4.382 -5.636 0.587 -0.705 -9.851 -0.237 -0.068
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.375, 0.375, 0.125, ]
spin : 1
KS_gap : 2.956
QP_gap : 3.312
Delta_QP_KS: 0.356
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.637 -9.647 -12.525 2.493 0.635 -0.575 -9.891 -0.244 -4.881
2 -1.682 -8.370 -3.629 -4.563 0.631 -0.585 -8.258 0.112 -1.570
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.375, 0.375, 0.125, ]
spin : 2
KS_gap : 2.955
QP_gap : 3.312
Delta_QP_KS: 0.356
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.637 -9.647 -12.525 2.493 0.635 -0.575 -9.891 -0.244 -4.881
2 -1.682 -8.371 -3.629 -4.563 0.631 -0.585 -8.258 0.112 -1.570
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.375, 0.375, 0.375, ]
spin : 1
KS_gap : 2.643
QP_gap : 2.972
Delta_QP_KS: 0.329
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.366 -10.416 -13.298 2.307 0.649 -0.542 -10.789 -0.373 -3.739
2 -0.723 -8.227 -2.660 -5.642 0.589 -0.697 -8.271 -0.044 -0.767
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.375, 0.375, 0.375, ]
spin : 2
KS_gap : 2.643
QP_gap : 2.972
Delta_QP_KS: 0.329
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.366 -10.416 -13.298 2.307 0.649 -0.542 -10.789 -0.373 -3.739
2 -0.723 -8.227 -2.660 -5.642 0.589 -0.697 -8.271 -0.044 -0.767
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 296, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2805547 0.0000000 0.0000000 G(1)= 0.1893740 0.0000000 0.0000000
R(2)= 0.0000000 5.2805547 0.0000000 G(2)= 0.0000000 0.1893740 0.0000000
R(3)= 0.0000000 0.0000000 5.2805547 G(3)= 0.0000000 0.0000000 0.1893740
Unit cell volume ucvol= 1.4724435E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.12500
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.37500
3) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.37500
4) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.12500
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 10
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.18750
6) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
7) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.04688
8) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.09375
9) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
10) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 1
- Remaining bands to be divided among processors nbcw = 19
- Number of bands treated by each node ~19
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.013583
r_s = 2.6000
omega_plasma = 11.2422 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.124220E+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 -8.809 -3.130 -4.545 -4.545 -4.545 -4.545 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [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 -3.025 0.071 -0.512 -0.512 -0.512 -0.512 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 4.1732
dielectric constant without local fields = 4.2119
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 80.48 [%]
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
0.240 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.012 0.012
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.240 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.012 0.012
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
0.717 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.018 0.018
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.717 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.018 0.018
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = (-0.250000,-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 -10.748 0.000 0.000 0.000 0.000 0.000 0.000 -3.374 -2.600
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
2 0.000 -8.219 -2.141 -3.375 -3.224 -3.375 -3.224 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.446 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.126 -0.463
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
2 0.000 -2.789 -0.029 -0.058 -0.576 -0.058 -0.576 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.38 [%]
--------------------------------------------------------------------------------
q-point number 3 q = (-0.250000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.938 0.000 0.000 0.000 0.000 0.000 0.000 -2.558 -2.243
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 0.000 -8.191 -2.197 -3.692 -3.692 -3.225 -3.315 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.056 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.041 -0.347
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
2 0.000 -2.711 0.019 -0.321 -0.321 0.063 -0.540 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 93.05 [%]
--------------------------------------------------------------------------------
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 -4.451 0.000 0.000 0.000 0.000 0.000 0.000 -1.370 -1.392
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 0.000 -8.175 -2.695 -3.796 -3.551 -4.069 -4.069 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -0.581 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.092 -0.266
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
2 -0.000 -3.004 0.023 -0.243 -0.707 -0.550 -0.550 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 95.16 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -10.181 0.000 0.000 0.000 0.000 0.000 0.000 -2.667 -3.665
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 0.000 -3.027 -2.171 -2.518 -2.053 -2.518 -2.053 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.205 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.549 -0.430
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 -0.000 -1.861 -0.035 -0.692 -0.751 -0.692 -0.751 -0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 89.09 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.500000, 0.000000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.882 0.000 0.000 0.000 0.000 0.000 0.000 -2.176 -3.611
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 0.000 -3.158 -1.959 -2.439 -2.439 -2.519 -2.104 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.979 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.529 -0.133
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 -0.000 -1.933 0.017 -0.747 -0.747 -0.680 -0.762 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 90.08 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.214 0.000 0.000 0.000 0.000 0.000 0.000 -1.841 -2.993
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 0.000 -3.255 -1.630 -2.412 -2.412 -2.412 -2.412 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -1.701 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.492 -0.020
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
2 -0.000 -2.012 0.075 -0.747 -0.747 -0.747 -0.747 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 91.13 [%]
--------------------------------------------------------------------------------
q-point number 8 q = ( 0.500000, 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 -9.344 0.000 0.000 0.000 0.000 0.000 0.000 -1.784 -4.254
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 0.000 -2.662 -2.010 -1.552 -2.794 -2.296 -1.888 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.625 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.562 0.180
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
2 -0.000 -1.626 -0.141 -0.663 -0.617 -0.704 -0.716 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 87.65 [%]
--------------------------------------------------------------------------------
q-point number 9 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 -8.826 0.000 0.000 0.000 0.000 0.000 0.000 -1.742 -3.708
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
2 0.000 -2.788 -1.949 -1.625 -2.752 -2.251 -2.251 0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.502 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.558 0.336
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
2 -0.000 -1.686 -0.104 -0.678 -0.590 -0.737 -0.737 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 88.39 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.500000, 0.500000, 0.500000) [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 -8.270 -0.000 0.000 -0.000 0.000 -0.000 0.000 -1.580 -3.747
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -2.289 -1.766 -1.381 -2.462 -1.381 -2.462 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 11.2422 [eV]
1 2 3 4 5 6 7 8 9
1 -2.828 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.562 -0.151
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.000 -1.406 -0.218 -0.615 -0.661 -0.615 -0.661 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 86.62 [%]
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 296, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2805547 0.0000000 0.0000000 G(1)= 0.1893740 0.0000000 0.0000000
R(2)= 0.0000000 5.2805547 0.0000000 G(2)= 0.0000000 0.1893740 0.0000000
R(3)= 0.0000000 0.0000000 5.2805547 G(3)= 0.0000000 0.0000000 0.1893740
Unit cell volume ucvol= 1.4724435E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 4
Reduced coordinates and weights :
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01 0.12500
2) 3.75000000E-01 1.25000000E-01 1.25000000E-01 0.37500
3) 3.75000000E-01 3.75000000E-01 1.25000000E-01 0.37500
4) 3.75000000E-01 3.75000000E-01 3.75000000E-01 0.12500
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 10
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 0.12500
3) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 0.18750
6) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
7) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.04688
8) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 0.09375
9) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
10) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.01563
Together with 96 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.013583
r_s = 2.6000
omega_plasma = 11.2422 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.6433 [eV], located at k-point : 0.3750 0.3750 0.3750
Fundamental gap = 1.1292 [eV], Top of valence bands at : 0.3750 0.3750 0.3750
Bottom of conduction at : 0.3750 0.1250 0.1250
>>>> For spin 2
Minimum direct gap = 2.6432 [eV], located at k-point : 0.3750 0.3750 0.3750
Fundamental gap = 1.1292 [eV], Top of valence bands at : 0.3750 0.3750 0.3750
Bottom of conduction at : 0.3750 0.1250 0.1250
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 179
number of plane-waves for SigmaC and W 81
number of plane-waves for wavefunctions 257
number of bands 20
number of independent spin polarizations 2
number of spinorial components 1
number of k-points in IBZ 4
number of q-points in IBZ 10
number of symmetry operations 96
number of k-points in BZ 64
number of q-points in BZ 64
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 81
dimension of the eps^-1 matrix used 81
number of plane-waves for wavefunctions 257
number of bands 20
number of q-points in IBZ 10
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 : [ 0.125, 0.125, 0.125, ]
spin : 1
KS_gap : 8.420
QP_gap : 8.154
Delta_QP_KS: -0.266
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -8.251 -8.451 -12.657 4.254 0.628 -0.593 -8.421 0.030 -8.221
2 0.169 -9.615 -4.382 -5.635 0.587 -0.705 -9.851 -0.236 -0.067
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.125, 0.125, 0.125, ]
spin : 2
KS_gap : 8.420
QP_gap : 8.154
Delta_QP_KS: -0.266
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -8.251 -8.451 -12.657 4.254 0.628 -0.593 -8.421 0.030 -8.221
2 0.169 -9.615 -4.382 -5.635 0.587 -0.705 -9.851 -0.236 -0.067
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.375, 0.375, 0.125, ]
spin : 1
KS_gap : 2.956
QP_gap : 3.312
Delta_QP_KS: 0.356
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.637 -9.647 -12.525 2.493 0.635 -0.575 -9.891 -0.244 -4.881
2 -1.682 -8.370 -3.629 -4.563 0.631 -0.585 -8.258 0.112 -1.570
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.375, 0.375, 0.125, ]
spin : 2
KS_gap : 2.955
QP_gap : 3.312
Delta_QP_KS: 0.356
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.637 -9.647 -12.524 2.493 0.635 -0.575 -9.891 -0.244 -4.881
2 -1.682 -8.371 -3.629 -4.563 0.631 -0.585 -8.258 0.112 -1.570
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.375, 0.375, 0.375, ]
spin : 1
KS_gap : 2.643
QP_gap : 2.973
Delta_QP_KS: 0.329
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.366 -10.416 -13.298 2.307 0.649 -0.542 -10.789 -0.373 -3.739
2 -0.723 -8.227 -2.660 -5.642 0.589 -0.697 -8.271 -0.044 -0.766
...
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.375, 0.375, 0.375, ]
spin : 2
KS_gap : 2.643
QP_gap : 2.973
Delta_QP_KS: 0.329
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.366 -10.416 -13.298 2.307 0.649 -0.542 -10.789 -0.373 -3.739
2 -0.723 -8.227 -2.660 -5.642 0.589 -0.697 -8.271 -0.044 -0.766
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.2805547473E+00 5.2805547473E+00 5.2805547473E+00 Bohr
amu 1.00794000E+00
bdgw 1 2 1 2 1 2 1 2
1 2 1 2
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
ecuteps 4.30000000E+00 Hartree
ecutsigx 8.49477515E+00 Hartree
ecutwfn 1.20000000E+01 Hartree
enunit 2
etotal1 -9.9473984622E-01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
fftgw 11
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 4
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
gw_icutcoul 3
inclvkb1 2
inclvkb2 0
inclvkb3 2
inclvkb4 0
inclvkb5 2
jdtset 1 2 3 4 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptgw 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.11222190E+01
P mkmem 4
natom 2
nband1 25
nband2 20
nband3 20
nband4 20
nband5 20
nbdbuf1 5
nbdbuf2 0
nbdbuf3 0
nbdbuf4 0
nbdbuf5 0
ndtset 5
ngfft 18 18 18
nkpt 4
nkptgw 3
npweps1 0
npweps2 81
npweps3 81
npweps4 81
npweps5 81
npwsigx1 0
npwsigx2 179
npwsigx3 179
npwsigx4 179
npwsigx5 179
npwwfn1 0
npwwfn2 257
npwwfn3 257
npwwfn4 257
npwwfn5 257
nspden 2
nsppol 2
nstep 20
nsym 96
ntypat 1
occ1 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occ2 1.000000 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
1.000000 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
occ3 1.000000 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
1.000000 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
occ4 1.000000 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
1.000000 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 1.000000 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
1.000000 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 3
optdriver3 4
optdriver4 3
optdriver5 4
prtvol 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
spinmagntarget 0.00000000E+00
strten1 3.9464018212E-04 3.9464018212E-04 3.9464018212E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1
symchi1 1
symchi2 0
symchi3 1
symchi4 1
symchi5 1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
symsigma1 1
symsigma2 1
symsigma3 0
symsigma4 1
symsigma5 1
timopt -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
tolwfr1 1.00000000E-10
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3971746105E+00 1.3971746105E+00 1.3971746105E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6402773737E+00 2.6402773737E+00 2.6402773737E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3503E-06 sec, Wall time = 1.3503E-06 sec
- Total cpu time (s,m,h): 9.1 0.15 0.003
- Total wall clock time (s,m,h): 9.2 0.15 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 9.1, wall_time = 9.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- sigma/=fourdp 6.491 71.3 6.500 70.9 2 -1.00 1.00 1.00
- fourwf%(pot) 0.484 5.3 0.485 5.3 6739 -1.00 1.00 1.00
- get_dtsets_pspheads 0.312 3.4 0.314 3.4 1 -1.00 0.99 0.99
- ewald 0.180 2.0 0.180 2.0 5 -1.00 1.00 1.00
- projbd 0.121 1.3 0.122 1.3 9878 -1.00 1.00 1.00
- timing timab 0.117 1.3 0.117 1.3 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.064 0.7 0.064 0.7 -1 -1.00 1.00 1.00
- abinit(after driver) 0.056 0.6 0.056 0.6 1 -1.00 1.00 1.00
- abinit(outvars) 0.052 0.6 0.052 0.6 1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.033 0.4 0.032 0.3 -1 -1.00 1.05 1.05
- abinit(chkinp,chkvars) 0.028 0.3 0.028 0.3 1 -1.00 1.00 1.00
- stress 0.027 0.3 0.027 0.3 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.027 0.3 0.027 0.3 1 -1.00 1.00 1.00
- fourdp 0.016 0.2 0.065 0.7 91 -1.00 0.25 0.25
- nonlop(apply) 0.016 0.2 0.016 0.2 6739 -1.00 0.98 0.98
- pspini 0.015 0.2 0.015 0.2 5 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.010 0.1 0.011 0.1 1 -1.00 0.93 0.93
- xc:pot/=fourdp 0.009 0.1 0.009 0.1 14 -1.00 1.00 1.00
- wfd_read_wfk 0.008 0.1 0.008 0.1 4 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.007 0.1 0.007 0.1 -1 -1.00 1.00 1.00
- symrhg(no FFT) 0.003 0.0 0.003 0.0 33 -1.00 1.00 1.00
- fourwf%(den) 0.002 0.0 0.002 0.0 56 -1.00 1.00 1.00
- setsym 0.002 0.0 0.002 0.0 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.002 0.0 0.002 0.0 56 -1.00 1.00 1.00
- kpgsph 0.000 0.0 0.000 0.0 119 -1.00 1.04 1.04
- scfcv-scprqt 0.000 0.0 0.000 0.0 7 -1.00 1.00 1.00
- mkffnl 0.000 0.0 0.000 0.0 64 -1.00 1.01 1.01
- forces 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- vtowfk (1) 0.000 0.0 0.000 0.0 56 -1.00 1.06 1.06
- nonlop(forstr) 0.000 0.0 0.000 0.0 8 -1.00 1.01 1.01
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.94 0.94
-<END_TIMER>
-
- subtotal 8.083 88.7 8.144 88.8 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 9.1, wall_time = 9.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- sigma/=fourdp 6.491 71.3 6.500 70.9 2 -1.00 1.00 1.00
- fourwf%(pot) 0.484 5.3 0.485 5.3 6739 -1.00 1.00 1.00
- get_dtsets_pspheads 0.312 3.4 0.314 3.4 1 -1.00 0.99 0.99
- ewald 0.180 2.0 0.180 2.0 5 -1.00 1.00 1.00
- projbd 0.121 1.3 0.122 1.3 9878 -1.00 1.00 1.00
- timing timab 0.117 1.3 0.117 1.3 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.064 0.7 0.064 0.7 -1 -1.00 1.00 1.00
- abinit(after driver) 0.056 0.6 0.056 0.6 1 -1.00 1.00 1.00
- abinit(outvars) 0.052 0.6 0.052 0.6 1 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.033 0.4 0.032 0.3 -1 -1.00 1.05 1.05
- abinit(chkinp,chkvars) 0.028 0.3 0.028 0.3 1 -1.00 1.00 1.00
- stress 0.027 0.3 0.027 0.3 1 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.027 0.3 0.027 0.3 1 -1.00 1.00 1.00
- fourdp 0.016 0.2 0.065 0.7 91 -1.00 0.25 0.25
- nonlop(apply) 0.016 0.2 0.016 0.2 6739 -1.00 0.98 0.98
- pspini 0.015 0.2 0.015 0.2 5 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.010 0.1 0.011 0.1 1 -1.00 0.93 0.93
- xc:pot/=fourdp 0.009 0.1 0.009 0.1 14 -1.00 1.00 1.00
- wfd_read_wfk 0.008 0.1 0.008 0.1 4 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.007 0.1 0.007 0.1 -1 -1.00 1.00 1.00
- symrhg(no FFT) 0.003 0.0 0.003 0.0 33 -1.00 1.00 1.00
- fourwf%(den) 0.002 0.0 0.002 0.0 56 -1.00 1.00 1.00
- setsym 0.002 0.0 0.002 0.0 1 -1.00 1.00 1.00
- vtowfk(contrib) 0.002 0.0 0.002 0.0 56 -1.00 1.00 1.00
- kpgsph 0.000 0.0 0.000 0.0 119 -1.00 1.04 1.04
- scfcv-scprqt 0.000 0.0 0.000 0.0 7 -1.00 1.00 1.00
- mkffnl 0.000 0.0 0.000 0.0 64 -1.00 1.01 1.01
- forces 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- vtowfk (1) 0.000 0.0 0.000 0.0 56 -1.00 1.06 1.06
- nonlop(forstr) 0.000 0.0 0.000 0.0 8 -1.00 1.01 1.01
- others (130) 0.000 0.0 0.000 0.0 -1 -1.00 0.94 0.94
-<END_TIMER>
- subtotal 8.083 88.7 8.144 88.8 0.99 0.99
Partitioning of abinit
- abinit 9.109 100.0 9.174 100.0 1 0.99 0.99
- abinit(init,iofn1,herald) 0.010 0.1 0.011 0.1 1 0.93 0.93
- get_dtsets_pspheads 0.312 3.4 0.314 3.4 1 0.99 0.99
- abinit(outvars) 0.052 0.6 0.052 0.6 1 1.00 1.00
- abinit(chkinp,chkvars) 0.028 0.3 0.028 0.3 1 1.00 1.00
- driver 8.520 93.5 8.582 93.6 1 0.99 0.99
- abinit(after driver) 0.056 0.6 0.056 0.6 1 1.00 1.00
- timing timab 0.117 1.3 0.117 1.3 12 1.00 1.00
- (other) 0.014 0.2 0.014 0.2 -1 1.00 1.00
- subtotal 9.109 100.0 9.174 100.0 0.99 0.99
Partitioning of driver
- driver 8.520 93.5 8.582 93.6 1 0.99 0.99
- screening 1.050 11.5 1.051 11.5 2 1.00 1.00
- sigma 6.491 71.3 6.500 70.9 2 1.00 1.00
- (other) 0.976 10.7 1.029 11.2 -1 0.95 0.95
- subtotal 8.520 93.5 8.582 93.6 0.99 0.99
Partitioning of gstateimg+gstate
- gstateimg 0.976 10.7 1.029 11.2 1 0.95 0.95
- gstate(1) 0.009 0.1 0.009 0.1 2 1.00 1.00
- gstate(pspini) 0.015 0.2 0.015 0.2 1 1.00 1.00
- gstate(init rhor rhog) 0.012 0.1 0.061 0.7 1 0.20 0.20
- gstate(...scfcv) 0.934 10.3 0.938 10.2 1 1.00 1.00
- gstate(prtwf) 0.003 0.0 0.003 0.0 1 1.00 1.00
- gstate(clnup1) 0.003 0.0 0.003 0.0 1 1.00 1.00
- subtotal 0.976 10.7 1.029 11.2 0.95 0.95
Partitioning of scfcv_core
- scfcv_core 0.934 10.2 0.938 10.2 1 1.00 1.00
- scfcv_core(setvtr) 0.038 0.4 0.038 0.4 7 1.00 1.00
- scfcv_core(vtorho(f)) 0.822 9.0 0.822 9.0 7 1.00 1.00
- scfcv_core(rhotov) 0.006 0.1 0.006 0.1 7 1.00 1.00
- scfcv_core(mix pot) 0.003 0.0 0.003 0.0 6 1.00 1.00
- scfcv_core(afterscfloop) 0.027 0.3 0.027 0.3 1 1.00 1.00
- scfcv_core(outscfcv) 0.037 0.4 0.041 0.4 1 0.90 0.90
- subtotal 0.934 10.2 0.938 10.2 1.00 1.00
Partitioning of rhotov
- rhotov 0.006 0.1 0.006 0.1 7 1.00 1.00
- rhotov(rhotoxc) 0.004 0.0 0.004 0.0 7 1.00 1.00
- subtotal 0.006 0.1 0.006 0.1 1.00 1.00
Partitioning of vtorho
- vtorho 0.822 9.0 0.822 9.0 7 1.00 1.00
- vtowfk 0.815 8.9 0.815 8.9 56 1.00 1.00
- vtorho(mkrho 2) 0.005 0.1 0.005 0.1 14 1.00 1.00
- subtotal 0.822 9.0 0.822 9.0 1.00 1.00
Partitioning of vtowfk
- vtowfk 0.815 8.9 0.815 8.9 56 1.00 1.00
- cgwf 0.747 8.2 0.747 8.1 72 1.00 1.00
- vtowfk(subdiago) 0.010 0.1 0.010 0.1 72 1.00 1.00
- vtowfk(pw_orthon) 0.052 0.6 0.052 0.6 72 1.00 1.00
- vtowfk(2) 0.002 0.0 0.002 0.0 -1 1.01 1.01
- fourwf%vtowfk 0.002 0.0 0.002 0.0 56 1.00 1.00
- subtotal 0.815 8.9 0.815 8.9 1.00 1.00
Partitioning of cgwf
- cgwf 0.747 8.2 0.747 8.1 72 1.00 1.00
- getghc%cgwf 0.534 5.9 0.534 5.8 6739 1.00 1.00
- cgwf-O(npw) 0.091 1.0 0.091 1.0 -1 1.00 1.00
- projbd%cgwf 0.121 1.3 0.122 1.3 9878 1.00 1.00
- subtotal 0.747 8.2 0.747 8.1 1.00 1.00
Partitioning of getghc
- getghc 0.534 5.9 0.534 5.8 6739 1.00 1.00
- fourwf%getghc 0.484 5.3 0.485 5.3 6739 1.00 1.00
- nonlop%getghc 0.016 0.2 0.016 0.2 6739 0.98 0.98
- getghc(/=fourXX,nonlop,fock_XX) 0.033 0.4 0.032 0.3 -1 1.05 1.05
- subtotal 0.534 5.9 0.534 5.8 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 0.487 5.3 0.488 5.3 6795 1.00 1.00
- fourwf%getghc 0.484 5.3 0.485 5.3 6739 1.00 1.00
- fourwf%vtowfk 0.002 0.0 0.002 0.0 56 1.00 1.00
- subtotal 0.487 5.3 0.488 5.3 1.00 1.00
Partitioning of screening
- screening 1.050 11.5 1.051 11.5 2 1.00 1.00
- screening(init1) 0.044 0.5 0.044 0.5 2 1.00 1.00
- screening(wfs) 0.012 0.1 0.012 0.1 2 1.00 1.00
- screening(1) 0.009 0.1 0.009 0.1 2 1.00 1.00
- screening(density) 0.035 0.4 0.035 0.4 2 1.00 1.00
- screening(2) 0.076 0.8 0.076 0.8 2 1.00 1.00
- screening(cchi0q0) 0.086 0.9 0.086 0.9 2 1.00 1.00
- screening(cchi0) 0.755 8.3 0.755 8.2 18 1.00 1.00
- screening(q-loop,end) 0.021 0.2 0.021 0.2 20 1.00 1.00
- screening(wrt scr files) 0.007 0.1 0.007 0.1 20 1.00 1.00
- subtotal 1.046 11.5 1.046 11.4 1.00 1.00
Partitioning of sigma
- sigma 6.491 71.3 6.500 70.9 2 1.00 1.00
- sigma(Init1) 0.010 0.1 0.010 0.1 4 1.00 1.00
- setup_sigma 0.040 0.4 0.040 0.4 2 1.00 1.00
- sigma(rdkss) 0.004 0.0 0.004 0.0 2 1.00 1.00
- sigma(make_vhxc) 0.110 1.2 0.110 1.2 2 1.00 1.00
- sigma(vHxc_me) 0.003 0.0 0.003 0.0 2 0.90 0.90
- sigma(getW) 0.009 0.1 0.009 0.1 2 1.00 1.00
- sigma(calc_sigx_me) 0.057 0.6 0.057 0.6 2 1.00 1.00
- sigma(calc_sigc_me) 6.181 67.9 6.185 67.4 6 1.00 1.00
- sigma(solve_dyson) 0.003 0.0 0.003 0.0 2 1.00 1.00
- subtotal 6.420 70.5 6.424 70.0 1.00 1.00
Partitioning of calc_sigc_me
- calc_sigc_me 6.181 67.9 6.185 67.4 6 1.00 1.00
- calc_sigc_me(Init) 0.026 0.3 0.026 0.3 6 1.00 1.00
- calc_sigc_me(Init q) 0.029 0.3 0.030 0.3 544 0.99 0.99
- calc_sigc_me(loop) 6.124 67.2 6.128 66.8 544 1.00 1.00
- subtotal 6.180 67.8 6.184 67.4 1.00 1.00
Partitioning of inwffil
- inwffil 0.007 0.1 0.007 0.1 1 1.00 1.00
- inwffil(call newkpt) 0.007 0.1 0.007 0.1 1 1.00 1.00
- subtotal 0.007 0.1 0.007 0.1 1.00 1.00
Partitioning of newkpt
- newkpt 0.007 0.1 0.007 0.1 1 1.00 1.00
- newkpt(call wfconv) 0.007 0.1 0.007 0.1 8 1.00 1.00
- subtotal 0.007 0.1 0.007 0.1 1.00 1.00
Partitioning of newvtr
- newvtr 0.003 0.0 0.003 0.0 6 1.00 1.00
- subtotal 0.003 0.0 0.003 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.016 0.2 0.065 0.7 91 0.25 0.25
- fourdp%(other) 0.016 0.2 0.065 0.7 87 0.25 0.25
- subtotal 0.016 0.2 0.065 0.7 0.25 0.25
Partitioning of afterscfloop
- afterscfloop 0.027 0.3 0.027 0.3 1 1.00 1.00
- afterscfloop(forstr) 0.027 0.3 0.027 0.3 1 1.00 1.00
- subtotal 0.027 0.3 0.027 0.3 1.00 1.00
Partitioning of forstr
- forstr 0.027 0.3 0.027 0.3 1 1.00 1.00
- forstr(stress) 0.027 0.3 0.027 0.3 1 1.00 1.00
- subtotal 0.027 0.3 0.027 0.3 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.000 0.0 0.000 0.0 1 1.00 1.00
- subtotal 0.000 0.0 0.000 0.0 1.02 1.02
Partitioning of outscfcv
- outscfcv 0.037 0.4 0.041 0.4 1 0.90 0.90
- outscfcv(output GSR) 0.036 0.4 0.040 0.4 1 0.90 0.90
- subtotal 0.037 0.4 0.041 0.4 0.90 0.90
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.022 0.2 0.021 0.2 30941 1.01 1.01
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 2 1.06 1.06
- subtotal 0.000 0.0 0.000 0.0 1.06 1.06
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 0.98 0.98
- total timab 0.291 3.2 0.291 3.2 215569 1.00 1.00
- fourwf 0.487 5.3 0.488 5.3 6795 1.00 1.00
- mklocl(2) 0.000 0.0 0.000 0.0 1 1.00 1.00
- nonlop(forstr) 0.000 0.0 0.000 0.0 8 1.01 1.01
- nonlop(total) 0.016 0.2 0.016 0.2 6747 0.98 0.98
- calc_sigc_me(1) 61804.943****** 7108994.892****** 10880 0.01 0.01
- calc_sigc_me(rho_tw_g) 0.298 3.3 0.301 3.3 10880 0.99 0.99
- calc_sigc_me(2) 5.708 62.7 5.714 62.3 21760 1.00 1.00
- calc_sigc_me(sigma_me) 0.031 0.3 0.032 0.3 21760 0.97 0.97
- cchi0 0.755 8.3 0.755 8.2 18 1.00 1.00
timana : in multi dataset mode, the more detailed analysis is not done.
================================================================================
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] 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
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 9.1 wall= 9.2
================================================================================
Calculation completed.
.Delivered 11 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.1 wall= 9.2
Reference in New Issue View Git Blame Copy Permalink