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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h31 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t76_MPI4/t76.abi
- output file -> t76_MPI4.abo
- root for input files -> t76_MPI4i
- root for output files -> t76_MPI4o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 3
mpw = 295 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.135 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.227 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 16
mpw = 298 nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 3.122 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.494 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 16
mpw = 298 nfft = 8000 nkpt = 64
================================================================================
P This job should need less than 3.600 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.748 Mbytes ; DEN or POT disk file : 0.063 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 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_coulomb_term1 11
bs_coulomb_term2 11
bs_coulomb_term3 21
bs_freq_mesh1 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh2 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh3 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 5.00000000E-02 0.00000000E+00
bs_loband1 0
bs_loband2 0
bs_loband3 2
chksymbreak1 1
chksymbreak2 0
chksymbreak3 0
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 0
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 -1.25000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 1.25000000E-01
2.50000000E-01 -1.25000000E-01 2.50000000E-01
3.75000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 1.25000000E-01
kpt2 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 4 4 -4 -4 4 4 4 -4 4
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlen1 4.08680000E+01
kptrlen2 2.88980399E+01
kptrlen3 2.88980399E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 2.93994603E-02 Hartree
mdf_epsinf1 0.00000000E+00
mdf_epsinf2 0.00000000E+00
mdf_epsinf3 1.20000000E+01
P mkmem1 3
P mkmem2 16
P mkmem3 16
natom 2
nband1 5
nband2 12
nband3 6
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
ndtset 3
ngfft 20 20 20
nkpt1 10
nkpt2 64
nkpt3 64
npweps1 0
npweps2 0
npweps3 59
npwwfn1 0
npwwfn2 0
npwwfn3 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 99
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 -5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 1.10000000E-01 2.10000000E-01 3.10000000E-01
shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt -2
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
typat 1 1
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 295, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8671593618122 -8.867E+00 3.628E-03 5.730E+00
ETOT 2 -8.8724791962298 -5.320E-03 1.342E-05 1.569E-01
ETOT 3 -8.8725561754664 -7.698E-05 3.939E-06 2.931E-03
ETOT 4 -8.8725570693572 -8.939E-07 1.331E-07 1.163E-05
ETOT 5 -8.8725570746367 -5.279E-09 1.856E-08 2.328E-08
ETOT 6 -8.8725570746517 -1.505E-11 2.443E-09 1.834E-10
At SCF step 6 vres2 = 1.83E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.02326394E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.02326394E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.02326394E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: -1.505E-11, res2: 1.834E-10, residm: 2.443E-09, diffor: null, }
etotal : -8.87255707E+00
entropy : 0.00000000E+00
fermie : 2.06391944E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.02326394E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.02326394E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.02326394E-05, ]
pressure_GPa: -8.8947E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71587588
2 2.00000 1.71587588
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.755E-12; max= 24.427E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 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= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t76_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20639 Average Vxc (hartree)= -0.35452
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.03125, kpt= 0.0000 -0.1250 0.0000 (reduced coord)
-0.21917 0.15754 0.20639 0.20639 0.30711
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.02548328148589E+00
hartree : 5.38002250332372E-01
xc : -3.53865872565010E+00
Ewald energy : -8.43581958561899E+00
psp_core : 8.60437873155177E-02
local_psp : -2.43059870167222E+00
non_local_psp : 1.88299061915582E+00
total_energy : -8.87255707465171E+00
total_energy_eV : -2.41434556378106E+02
band_energy : 2.31163384022690E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.02326394E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.02326394E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.02326394E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.8947E-01 GPa]
- sigma(1 1)= 8.89474811E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.89474811E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.89474811E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 64, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 298, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t76_MPI4o_DS2_EIG
Non-SCF case, kpt 1 ( 0.02750 0.05250 0.07750), residuals and eigenvalues=
7.92E-11 4.52E-12 7.08E-11 8.65E-12 1.32E-11 5.86E-11 2.90E-11 5.03E-11
1.15E-10 6.01E-10 3.27E-11 8.96E-05
-2.2462E-01 1.9904E-01 2.0837E-01 2.1447E-01 3.0850E-01 3.1831E-01
3.1875E-01 3.5182E-01 4.9337E-01 5.0698E-01 5.0899E-01 6.2704E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.911E-11, diffor: 0.000E+00, }
etotal : -8.87255707E+00
entropy : 0.00000000E+00
fermie : 2.06391944E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.71587588
2 2.00000 1.71587588
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.248E-12; max= 99.112E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35165088504101 1.35165088504101 1.35165088504101
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
= 5.406603540164 5.406603540164 5.406603540164 angstroms
prteigrs : about to open file t76_MPI4o_DS2_EIG
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.0275 0.0525 0.0775 (reduced coord)
-0.22462 0.19904 0.20837 0.21447 0.30850 0.31831 0.31875 0.35182
0.49337 0.50698 0.50899 0.62704
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 64, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 298, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, }
...
mkfilename : getwfk/=0, take file _WFK 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)
Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
in frequency domain and reciprocal space on a transitions basis set.
Based on a program developed by L. Reining, V. Olevano, F. Sottile,
S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
Unit cell volume ucvol= 2.6663072E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 64
Reduced coordinates and weights :
1) 2.75000000E-02 5.25000000E-02 7.75000000E-02 0.01563
2) 2.77500000E-01 5.25000000E-02 7.75000000E-02 0.01563
3) -4.72500000E-01 5.25000000E-02 7.75000000E-02 0.01563
4) -2.22500000E-01 5.25000000E-02 7.75000000E-02 0.01563
5) 2.75000000E-02 3.02500000E-01 7.75000000E-02 0.01563
6) 2.77500000E-01 3.02500000E-01 7.75000000E-02 0.01563
7) -4.72500000E-01 3.02500000E-01 7.75000000E-02 0.01563
8) -2.22500000E-01 3.02500000E-01 7.75000000E-02 0.01563
9) 2.75000000E-02 -4.47500000E-01 7.75000000E-02 0.01563
10) 2.77500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
11) -4.72500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
12) -2.22500000E-01 -4.47500000E-01 7.75000000E-02 0.01563
13) 2.75000000E-02 -1.97500000E-01 7.75000000E-02 0.01563
14) 2.77500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
15) -4.72500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
16) -2.22500000E-01 -1.97500000E-01 7.75000000E-02 0.01563
17) 2.75000000E-02 5.25000000E-02 3.27500000E-01 0.01563
18) 2.77500000E-01 5.25000000E-02 3.27500000E-01 0.01563
19) -4.72500000E-01 5.25000000E-02 3.27500000E-01 0.01563
20) -2.22500000E-01 5.25000000E-02 3.27500000E-01 0.01563
21) 2.75000000E-02 3.02500000E-01 3.27500000E-01 0.01563
22) 2.77500000E-01 3.02500000E-01 3.27500000E-01 0.01563
23) -4.72500000E-01 3.02500000E-01 3.27500000E-01 0.01563
24) -2.22500000E-01 3.02500000E-01 3.27500000E-01 0.01563
25) 2.75000000E-02 -4.47500000E-01 3.27500000E-01 0.01563
26) 2.77500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
27) -4.72500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
28) -2.22500000E-01 -4.47500000E-01 3.27500000E-01 0.01563
29) 2.75000000E-02 -1.97500000E-01 3.27500000E-01 0.01563
30) 2.77500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
31) -4.72500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
32) -2.22500000E-01 -1.97500000E-01 3.27500000E-01 0.01563
33) 2.75000000E-02 5.25000000E-02 -4.22500000E-01 0.01563
34) 2.77500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
35) -4.72500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
36) -2.22500000E-01 5.25000000E-02 -4.22500000E-01 0.01563
37) 2.75000000E-02 3.02500000E-01 -4.22500000E-01 0.01563
38) 2.77500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
39) -4.72500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
40) -2.22500000E-01 3.02500000E-01 -4.22500000E-01 0.01563
41) 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 0.01563
42) 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
43) -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
44) -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563
45) 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 0.01563
46) 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
47) -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
48) -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563
49) 2.75000000E-02 5.25000000E-02 -1.72500000E-01 0.01563
50) 2.77500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
51) -4.72500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
52) -2.22500000E-01 5.25000000E-02 -1.72500000E-01 0.01563
53) 2.75000000E-02 3.02500000E-01 -1.72500000E-01 0.01563
54) 2.77500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
55) -4.72500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
56) -2.22500000E-01 3.02500000E-01 -1.72500000E-01 0.01563
57) 2.75000000E-02 -4.47500000E-01 -1.72500000E-01 0.01563
58) 2.77500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
59) -4.72500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
60) -2.22500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563
61) 2.75000000E-02 -1.97500000E-01 -1.72500000E-01 0.01563
62) 2.77500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
63) -4.72500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
64) -2.22500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563
Together with 48 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 : 8
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
Together with 48 symmetry operations and time-reversal symmetry
yields 64 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
Algorithm: Haydock technique.
Dimension of the v, W matrices, npweps = 59
Cutoff for the wavefunctions, npwwfn = 283
Number of k-points in the IBZ, nkibz = 64
Highest empty band included, nband = 6
=== Spin UP ===
Number of resonant transitions 384
Lowest occupied state 2
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 6
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 6.00
Frequency step [eV] dE = 0.02
Lorentzian broadening [eV] eta = 0.10
RPA L0 with KS energies and KS wavefunctions
Scissors operator energy [eV] = 0.80
Local fields effects (v term) included
Excitonic effects (W term) included
Full W_GG' included
W is approximated with the model dielectric function
Resonant-only calculation (Hermitian case)
Calculating epsilon_Macro(q-->0,w), along the following directions:
q = ( 0.938821 0.000000 0.000000) [r.l.u.]
q = ( 0.000000 0.938821 0.000000) [r.l.u.]
q = ( 0.000000 0.000000 0.938821) [r.l.u.]
q = ( 0.000000 0.813043 0.813043) [r.l.u.]
q = ( 0.813043 0.000000 0.813043) [r.l.u.]
q = ( 0.813043 0.813043 0.000000) [r.l.u.]
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.030004
r_s = 1.9964
omega_plasma = 16.7088 [eV]
. Writing resonant excitonic Hamiltonian on file t76_MPI4o_DS3_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: t76_MPI4o_DS3_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t76_MPI4o_DS3_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t76_MPI4o_DS3_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 15.8282 0.0000 13.0975 0.0000 14.4594 0.0000
0.0200 15.8287 0.0049 13.0978 0.0026 14.4598 0.0036
0.0400 15.8302 0.0099 13.0985 0.0052 14.4609 0.0073
0.0600 15.8326 0.0148 13.0998 0.0078 14.4627 0.0109
0.0800 15.8361 0.0197 13.1017 0.0104 14.4652 0.0145
0.1000 15.8405 0.0247 13.1040 0.0130 14.4685 0.0182
0.1200 15.8459 0.0296 13.1068 0.0156 14.4724 0.0218
0.1400 15.8523 0.0346 13.1102 0.0182 14.4772 0.0255
0.1600 15.8597 0.0396 13.1141 0.0209 14.4826 0.0291
0.1800 15.8681 0.0446 13.1185 0.0235 14.4888 0.0328
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
amu 2.80855000E+01
bs_coulomb_term1 11
bs_coulomb_term2 11
bs_coulomb_term3 21
bs_freq_mesh1 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh2 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh3 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 5.00000000E-02 0.00000000E+00
bs_loband1 0
bs_loband2 0
bs_loband3 2
chksymbreak1 1
chksymbreak2 0
chksymbreak3 0
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 8.00000000E+00 Hartree
etotal1 -8.8725570747E+00
etotal3 0.0000000000E+00
fcart1 -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
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 0
getwfk3 -1
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt1 0.00000000E+00 -1.25000000E-01 0.00000000E+00
0.00000000E+00 -3.75000000E-01 0.00000000E+00
1.25000000E-01 -2.50000000E-01 0.00000000E+00
1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 -3.75000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 1.25000000E-01
2.50000000E-01 -1.25000000E-01 2.50000000E-01
3.75000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 -3.75000000E-01 1.25000000E-01
kpt2 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
kpt3 2.75000000E-02 5.25000000E-02 7.75000000E-02
2.77500000E-01 5.25000000E-02 7.75000000E-02
-4.72500000E-01 5.25000000E-02 7.75000000E-02
-2.22500000E-01 5.25000000E-02 7.75000000E-02
2.75000000E-02 3.02500000E-01 7.75000000E-02
2.77500000E-01 3.02500000E-01 7.75000000E-02
-4.72500000E-01 3.02500000E-01 7.75000000E-02
-2.22500000E-01 3.02500000E-01 7.75000000E-02
2.75000000E-02 -4.47500000E-01 7.75000000E-02
2.77500000E-01 -4.47500000E-01 7.75000000E-02
-4.72500000E-01 -4.47500000E-01 7.75000000E-02
-2.22500000E-01 -4.47500000E-01 7.75000000E-02
2.75000000E-02 -1.97500000E-01 7.75000000E-02
2.77500000E-01 -1.97500000E-01 7.75000000E-02
-4.72500000E-01 -1.97500000E-01 7.75000000E-02
-2.22500000E-01 -1.97500000E-01 7.75000000E-02
2.75000000E-02 5.25000000E-02 3.27500000E-01
2.77500000E-01 5.25000000E-02 3.27500000E-01
-4.72500000E-01 5.25000000E-02 3.27500000E-01
-2.22500000E-01 5.25000000E-02 3.27500000E-01
2.75000000E-02 3.02500000E-01 3.27500000E-01
2.77500000E-01 3.02500000E-01 3.27500000E-01
-4.72500000E-01 3.02500000E-01 3.27500000E-01
-2.22500000E-01 3.02500000E-01 3.27500000E-01
2.75000000E-02 -4.47500000E-01 3.27500000E-01
2.77500000E-01 -4.47500000E-01 3.27500000E-01
-4.72500000E-01 -4.47500000E-01 3.27500000E-01
-2.22500000E-01 -4.47500000E-01 3.27500000E-01
2.75000000E-02 -1.97500000E-01 3.27500000E-01
2.77500000E-01 -1.97500000E-01 3.27500000E-01
-4.72500000E-01 -1.97500000E-01 3.27500000E-01
-2.22500000E-01 -1.97500000E-01 3.27500000E-01
2.75000000E-02 5.25000000E-02 -4.22500000E-01
2.77500000E-01 5.25000000E-02 -4.22500000E-01
-4.72500000E-01 5.25000000E-02 -4.22500000E-01
-2.22500000E-01 5.25000000E-02 -4.22500000E-01
2.75000000E-02 3.02500000E-01 -4.22500000E-01
2.77500000E-01 3.02500000E-01 -4.22500000E-01
-4.72500000E-01 3.02500000E-01 -4.22500000E-01
-2.22500000E-01 3.02500000E-01 -4.22500000E-01
2.75000000E-02 -4.47500000E-01 -4.22500000E-01
2.77500000E-01 -4.47500000E-01 -4.22500000E-01
-4.72500000E-01 -4.47500000E-01 -4.22500000E-01
-2.22500000E-01 -4.47500000E-01 -4.22500000E-01
2.75000000E-02 -1.97500000E-01 -4.22500000E-01
2.77500000E-01 -1.97500000E-01 -4.22500000E-01
-4.72500000E-01 -1.97500000E-01 -4.22500000E-01
-2.22500000E-01 -1.97500000E-01 -4.22500000E-01
2.75000000E-02 5.25000000E-02 -1.72500000E-01
2.77500000E-01 5.25000000E-02 -1.72500000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 4 4 -4 -4 4 4 4 -4 4
kptrlatt2 4 0 0 0 4 0 0 0 4
kptrlatt3 4 0 0 0 4 0 0 0 4
kptrlen1 4.08680000E+01
kptrlen2 2.88980399E+01
kptrlen3 2.88980399E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 2.93994603E-02 Hartree
mdf_epsinf1 0.00000000E+00
mdf_epsinf2 0.00000000E+00
mdf_epsinf3 1.20000000E+01
P mkmem1 3
P mkmem2 16
P mkmem3 16
natom 2
nband1 5
nband2 12
nband3 6
nbdbuf1 0
nbdbuf2 4
nbdbuf3 0
ndtset 3
ngfft 20 20 20
nkpt1 10
nkpt2 64
nkpt3 64
npweps1 0
npweps2 0
npweps3 59
npwwfn1 0
npwwfn2 0
npwwfn3 283
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 99
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 -5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 1.10000000E-01 2.10000000E-01 3.10000000E-01
shiftk3 1.10000000E-01 2.10000000E-01 3.10000000E-01
spgroup 227
strten1 3.0232639435E-05 3.0232639435E-05 3.0232639435E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt -2
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
typat 1 1
wtk1 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
zcut1 3.67493260E-03 Hartree
zcut2 3.67493260E-03 Hartree
zcut3 3.67493254E-03 Hartree
znucl 14.00000
================================================================================
- Total cpu time (s,m,h): 12.5 0.21 0.003
- Total wall clock time (s,m,h): 12.8 0.21 0.004
-
- 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 = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 3.1, wall_time = 3.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- bse(mkexcham) 1.096 8.8 1.118 8.7 1 -1.00 0.98 0.98
- fourwf%(pot) 0.492 3.9 0.493 3.8 4448 -1.00 1.00 1.00
- bse(mkexceps) 0.280 2.2 0.305 2.4 1 -1.00 0.92 0.92
- bse(exc_haydock_driver) 0.279 2.2 0.304 2.4 1 -1.00 0.92 0.92
- bse(Init1) 0.161 1.3 0.161 1.3 1 -1.00 1.00 1.00
- pspini 0.152 1.2 0.152 1.2 3 -1.00 1.00 1.00
- get_dtsets_pspheads 0.139 1.1 0.139 1.1 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.129 1.0 0.129 1.0 1 -1.00 1.00 1.00
- vtorho(MPI) 0.063 0.5 0.063 0.5 7 -1.00 1.00 1.00
- nonlop(apply) 0.060 0.5 0.061 0.5 4448 -1.00 0.99 0.99
- projbd 0.052 0.4 0.053 0.4 6856 -1.00 0.99 0.99
- abinit(outvars) 0.050 0.4 0.050 0.4 1 -1.00 1.00 1.00
- bse(rdmkeps^-1) 0.047 0.4 0.063 0.5 1 -1.00 0.74 0.74
- abinit(after driver) 0.045 0.4 0.045 0.4 1 -1.00 1.00 1.00
- ewald 0.033 0.3 0.033 0.3 3 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.026 0.2 0.025 0.2 -1 -1.00 1.08 1.08
- vtowfk(ssdiag) 0.022 0.2 0.022 0.2 -1 -1.00 1.00 1.00
- bse(mkrho) 0.022 0.2 0.022 0.2 1 -1.00 1.00 1.00
- fourdp 0.021 0.2 0.058 0.5 160 -1.00 0.36 0.36
- abinit(init,iofn1,herald) 0.011 0.1 0.019 0.1 1 -1.00 0.56 0.56
- stress 0.010 0.1 0.011 0.1 1 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.009 0.1 0.009 0.1 1 -1.00 0.99 0.99
- mkffnl 0.008 0.1 0.008 0.1 421 -1.00 1.01 1.01
- newkpt(excl. rwwf ) 0.006 0.0 0.006 0.0 -1 -1.00 1.00 1.00
- bse(rdkss) 0.004 0.0 0.004 0.0 1 -1.00 1.00 1.00
- wfd_read_wfk 0.004 0.0 0.004 0.0 1 -1.00 1.00 1.00
- fourwf%(den) 0.004 0.0 0.004 0.0 72 -1.00 1.00 1.00
- xc:pot/=fourdp 0.003 0.0 0.003 0.0 9 -1.00 1.00 1.00
- mkcore 0.003 0.0 0.003 0.0 5 -1.00 1.00 1.00
- setsym 0.002 0.0 0.002 0.0 2 -1.00 1.00 1.00
- forces 0.001 0.0 0.001 0.0 1 -1.00 1.00 1.00
- symrhg(no FFT) 0.001 0.0 0.001 0.0 7 -1.00 1.00 1.00
- kpgsph 0.001 0.0 0.001 0.0 307 -1.00 1.00 1.00
- vtowfk(contrib) 0.001 0.0 0.000 0.0 34 -1.00 1.03 1.03
- nonlop(forstr) 0.000 0.0 0.000 0.0 12 -1.00 0.99 0.99
- bse(wfd_wave_free) 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- scfcv-scprqt 0.000 0.0 0.000 0.0 6 -1.00 0.99 0.99
- vtowfk (1) 0.000 0.0 0.000 0.0 34 -1.00 1.04 1.04
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 2 -1.00 0.91 0.91
- others (121) 0.000 0.0 0.000 0.0 -1 -1.00 0.98 0.98
-<END_TIMER>
-
- subtotal 3.238 25.9 3.373 26.3 0.96 0.96
- 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 = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 12.5, wall_time = 12.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- bse(mkexcham) 4.385 35.1 4.474 34.8 4 -1.00 0.98 0.98
- fourwf%(pot) 1.858 14.9 1.862 14.5 17144 -1.00 1.00 1.00
- bse(mkexceps) 0.996 8.0 1.021 7.9 4 -1.00 0.98 0.98
- bse(exc_haydock_driver) 0.984 7.9 1.009 7.9 4 -1.00 0.98 0.98
- get_dtsets_pspheads 0.951 7.6 0.951 7.4 4 -1.00 1.00 1.00
- bse(Init1) 0.645 5.2 0.645 5.0 4 -1.00 1.00 1.00
- pspini 0.608 4.9 0.608 4.7 12 -1.00 1.00 1.00
- vtorho(MPI) 0.404 3.2 0.404 3.1 28 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.224 1.8 0.224 1.7 4 -1.00 1.00 1.00
- nonlop(apply) 0.221 1.8 0.223 1.7 17144 -1.00 0.99 0.99
- projbd 0.201 1.6 0.202 1.6 26528 -1.00 1.00 1.00
- bse(rdmkeps^-1) 0.182 1.5 0.252 2.0 4 -1.00 0.72 0.72
- ewald 0.139 1.1 0.139 1.1 12 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.100 0.8 0.093 0.7 -4 -1.00 1.07 1.07
- fourdp 0.090 0.7 0.238 1.9 632 -1.00 0.38 0.38
- bse(mkrho) 0.087 0.7 0.087 0.7 4 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.080 0.6 0.080 0.6 -4 -1.00 1.00 1.00
- abinit(outvars) 0.070 0.6 0.070 0.5 4 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.068 0.5 0.077 0.6 4 -1.00 0.89 0.89
- abinit(after driver) 0.045 0.4 0.045 0.4 4 -1.00 1.00 1.00
- stress 0.045 0.4 0.045 0.3 4 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.039 0.3 0.039 0.3 4 -1.00 1.00 1.00
- mkffnl 0.026 0.2 0.025 0.2 1670 -1.00 1.01 1.01
- newkpt(excl. rwwf ) 0.023 0.2 0.023 0.2 -4 -1.00 1.00 1.00
- bse(rdkss) 0.016 0.1 0.016 0.1 4 -1.00 1.00 1.00
- wfd_read_wfk 0.016 0.1 0.016 0.1 4 -1.00 1.00 1.00
- fourwf%(den) 0.016 0.1 0.016 0.1 240 -1.00 1.00 1.00
- xc:pot/=fourdp 0.015 0.1 0.015 0.1 36 -1.00 1.00 1.00
- mkcore 0.014 0.1 0.014 0.1 20 -1.00 1.00 1.00
- bse(wfd_wave_free) 0.011 0.1 0.011 0.1 4 -1.00 1.00 1.00
- setsym 0.009 0.1 0.009 0.1 8 -1.00 1.00 1.00
- forces 0.006 0.0 0.006 0.0 4 -1.00 1.00 1.00
- symrhg(no FFT) 0.006 0.0 0.006 0.0 28 -1.00 1.00 1.00
- kpgsph 0.005 0.0 0.005 0.0 1226 -1.00 1.00 1.00
- vtowfk(contrib) 0.002 0.0 0.002 0.0 124 -1.00 1.03 1.03
- nonlop(forstr) 0.001 0.0 0.001 0.0 40 -1.00 0.99 0.99
- scfcv-scprqt 0.001 0.0 0.001 0.0 24 -1.00 0.99 0.99
- vtowfk (1) 0.000 0.0 0.000 0.0 124 -1.00 1.01 1.01
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 8 -1.00 1.01 1.01
- bse(mk_pawhur_t) 0.000 0.0 0.000 0.0 4 -1.00 1.02 1.02
- others (120) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 12.587 100.7 12.953 100.8 0.97 0.97
Partitioning of abinit
- abinit 12.495 100.0 12.845 100.0 4 0.97 0.97
- abinit(init,iofn1,herald) 0.068 0.5 0.077 0.6 4 0.89 0.89
- get_dtsets_pspheads 0.951 7.6 0.951 7.4 4 1.00 1.00
- abinit(outvars) 0.070 0.6 0.070 0.5 4 1.00 1.00
- abinit(chkinp,chkvars) 0.224 1.8 0.224 1.7 4 1.00 1.00
- driver 11.076 88.6 11.416 88.9 4 0.97 0.97
- abinit(after driver) 0.045 0.4 0.045 0.4 4 1.00 1.00
- (other) 0.061 0.5 0.061 0.5 -1 1.00 1.00
- subtotal 12.495 100.0 12.845 100.0 0.97 0.97
Partitioning of driver
- driver 11.076 88.6 11.416 88.9 4 0.97 0.97
- driver(bef. select case) 0.004 0.0 0.004 0.0 12 1.00 1.00
- bse 6.356 50.9 6.539 50.9 4 0.97 0.97
- (other) 4.715 37.7 4.873 37.9 -1 0.97 0.97
- subtotal 11.076 88.6 11.416 88.9 0.97 0.97
Partitioning of gstateimg+gstate
- gstateimg 4.495 36.0 4.652 36.2 8 0.97 0.97
- gstate(1) 0.036 0.3 0.036 0.3 16 1.00 1.00
- gstate(pspini) 0.608 4.9 0.608 4.7 8 1.00 1.00
- gstate(init rhor rhog) 0.060 0.5 0.208 1.6 8 0.29 0.29
- gstate(...scfcv) 3.428 27.4 3.437 26.8 8 1.00 1.00
- gstate(prtwf) 0.352 2.8 0.352 2.7 8 1.00 1.00
- gstate(clnup1) 0.008 0.1 0.008 0.1 8 1.00 1.00
- subtotal 4.494 36.0 4.652 36.2 0.97 0.97
Partitioning of scfcv_core
- scfcv_core 3.427 27.4 3.437 26.8 8 1.00 1.00
- scfcv_core(setvtr) 0.119 1.0 0.119 0.9 28 1.00 1.00
- scfcv_core(vtorho(f)) 3.128 25.0 3.129 24.4 28 1.00 1.00
- scfcv_core(qui loop) 0.005 0.0 0.005 0.0 24 1.00 1.00
- scfcv_core(rhotov) 0.016 0.1 0.016 0.1 24 1.00 1.00
- scfcv_core(mix pot) 0.009 0.1 0.009 0.1 20 1.00 1.00
- scfcv_core(afterscfloop) 0.054 0.4 0.054 0.4 8 1.00 1.00
- scfcv_core(outscfcv) 0.092 0.7 0.101 0.8 8 0.91 0.91
- subtotal 3.427 27.4 3.437 26.8 1.00 1.00
Partitioning of rhotov
- rhotov 0.016 0.1 0.016 0.1 24 1.00 1.00
- rhotov(rhotoxc) 0.010 0.1 0.010 0.1 24 1.00 1.00
- (other) 0.004 0.0 0.004 0.0 -1 1.00 1.00
- subtotal 0.016 0.1 0.016 0.1 1.00 1.00
Partitioning of vtorho
- vtorho 3.128 25.0 3.129 24.4 28 1.00 1.00
- vtorho(bef. vtowfk) 0.005 0.0 0.005 0.0 124 1.00 1.00
- vtowfk 2.704 21.6 2.704 21.1 124 1.00 1.00
- vtorho(MPI) 0.404 3.2 0.404 3.1 28 1.00 1.00
- vtorho(mkrho 2) 0.012 0.1 0.012 0.1 52 1.00 1.00
- subtotal 3.128 25.0 3.129 24.4 1.00 1.00
Partitioning of vtowfk
- vtowfk 2.704 21.6 2.704 21.1 124 1.00 1.00
- cgwf 2.606 20.9 2.606 20.3 370 1.00 1.00
- vtowfk(subdiago) 0.014 0.1 0.014 0.1 370 1.00 1.00
- vtowfk(pw_orthon) 0.059 0.5 0.059 0.5 370 1.00 1.00
- vtowfk(2) 0.007 0.1 0.007 0.1 -4 1.01 1.01
- fourwf%vtowfk 0.016 0.1 0.016 0.1 240 1.00 1.00
- subtotal 2.704 21.6 2.704 21.1 1.00 1.00
Partitioning of cgwf
- cgwf 2.606 20.9 2.606 20.3 370 1.00 1.00
- getghc%cgwf 2.179 17.4 2.179 17.0 17144 1.00 1.00
- cgwf-O(npw) 0.226 1.8 0.226 1.8 -4 1.00 1.00
- projbd%cgwf 0.201 1.6 0.202 1.6 26528 1.00 1.00
- subtotal 2.606 20.9 2.606 20.3 1.00 1.00
Partitioning of getghc
- getghc 2.179 17.4 2.179 17.0 17144 1.00 1.00
- fourwf%getghc 1.858 14.9 1.862 14.5 17144 1.00 1.00
- nonlop%getghc 0.221 1.8 0.223 1.7 17144 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.100 0.8 0.093 0.7 -4 1.07 1.07
- subtotal 2.179 17.4 2.179 17.0 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 1.874 15.0 1.878 14.6 17384 1.00 1.00
- fourwf%getghc 1.858 14.9 1.862 14.5 17144 1.00 1.00
- fourwf%vtowfk 0.016 0.1 0.016 0.1 240 1.00 1.00
- subtotal 1.874 15.0 1.878 14.6 1.00 1.00
Partitioning of bethe_salpeter
- bse 6.356 50.9 6.539 50.9 4 0.97 0.97
- bse(Init1) 0.645 5.2 0.645 5.0 4 1.00 1.00
- bse(rdkss) 0.016 0.1 0.016 0.1 4 1.00 1.00
- bse(rdmkeps^-1) 0.182 1.5 0.252 2.0 4 0.72 0.72
- bse(mkrho) 0.087 0.7 0.087 0.7 4 1.00 1.00
- bse(mkexcham) 4.385 35.1 4.474 34.8 4 0.98 0.98
- bse(wfd_wave_free) 0.011 0.1 0.011 0.1 4 1.00 1.00
- bse(exc_haydock_driver) 0.984 7.9 1.009 7.9 4 0.98 0.98
- subtotal 6.310 50.5 6.493 50.5 0.97 0.97
Partitioning of inwffil
- inwffil 0.024 0.2 0.024 0.2 8 1.00 1.00
- inwffil(call newkpt) 0.024 0.2 0.024 0.2 8 1.00 1.00
- subtotal 0.024 0.2 0.024 0.2 1.00 1.00
Partitioning of newkpt
- newkpt 0.024 0.2 0.024 0.2 8 1.00 1.00
- newkpt(call wfconv) 0.018 0.1 0.018 0.1 74 1.00 1.00
- newkpt(after loop ) 0.004 0.0 0.004 0.0 8 1.00 1.00
- subtotal 0.023 0.2 0.023 0.2 1.00 1.00
Partitioning of newvtr
- newvtr 0.009 0.1 0.009 0.1 20 1.00 1.00
- newvtr(call prcref_PMA) 0.004 0.0 0.004 0.0 20 1.00 1.00
- newvtr(aft. prcref_PMA) 0.005 0.0 0.005 0.0 20 1.00 1.00
- subtotal 0.009 0.1 0.009 0.1 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.090 0.7 0.238 1.9 632 0.38 0.38
- fourdp%(other) 0.090 0.7 0.238 1.9 632 0.38 0.38
- subtotal 0.090 0.7 0.238 1.9 0.38 0.38
Partitioning of afterscfloop
- afterscfloop 0.054 0.4 0.054 0.4 8 1.00 1.00
- afterscfloop(forstr) 0.054 0.4 0.054 0.4 8 1.00 1.00
- subtotal 0.054 0.4 0.054 0.4 1.00 1.00
Partitioning of forstr
- forstr 0.054 0.4 0.054 0.4 4 1.00 1.00
- forstr(forstrnps) 0.003 0.0 0.003 0.0 4 1.00 1.00
- forstr(forces) 0.006 0.0 0.006 0.0 4 1.00 1.00
- forstr(stress) 0.045 0.4 0.045 0.3 4 1.00 1.00
- subtotal 0.054 0.4 0.054 0.4 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.003 0.0 0.003 0.0 4 1.00 1.00
- subtotal 0.003 0.0 0.003 0.0 1.00 1.00
Partitioning of exc_build_ham
- exc_build_ham 4.383 35.1 4.384 34.1 4 1.00 1.00
- exc_build_ham(q=0) 0.129 1.0 0.129 1.0 4 1.00 1.00
- exc_build_ham(block-res) 4.254 34.0 4.254 33.1 4 1.00 1.00
- subtotal 4.383 35.1 4.384 34.1 1.00 1.00
Partitioning of exc_build_block
- exc_build_block 4.254 34.0 4.254 33.1 4 1.00 1.00
- exc_build_block(Coulomb) 4.105 32.9 4.105 32.0 4 1.00 1.00
- exc_build_block(exchange) 0.006 0.0 0.006 0.0 4 1.00 1.00
- exc_build_block(synchro) 0.127 1.0 0.127 1.0 4 1.00 1.00
- exc_build_block(write_ha 0.015 0.1 0.015 0.1 4 1.00 1.00
- subtotal 4.253 34.0 4.254 33.1 1.00 1.00
Partitioning of exc_haydock_driver
- exc_haydock_driver 0.984 7.9 1.009 7.9 4 0.98 0.98
- exc_haydock_driver(read) 0.011 0.1 0.011 0.1 4 1.00 1.00
- exc_haydock_driver(prep) 0.659 5.3 0.659 5.1 4 1.00 1.00
- exc_haydock_driver(apply) 0.314 2.5 0.339 2.6 4 0.93 0.93
- exc_haydock_driver(matmul) 0.103 0.8 0.103 0.8 1228 1.00 1.00
- subtotal 1.087 8.7 1.112 8.7 0.98 0.98
Partitioning of outscfcv
- outscfcv 0.092 0.7 0.101 0.8 8 0.91 0.91
- outscfcv(output GSR) 0.089 0.7 0.098 0.8 8 0.91 0.91
- subtotal 0.092 0.7 0.101 0.8 0.91 0.91
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.446 3.6 0.446 3.5 42376 1.00 1.00
-
- forstrnps:synchr 0.001 0.0 0.001 0.0 8 1.00 1.00
- subtotal 0.001 0.0 0.001 0.0 1.00 1.00
Additional information
- timana(1) 0.000 0.0 0.000 0.0 4 1.00 1.00
- total timab 0.000 0.0 0.000 0.0 129696 0.00 0.00
- fourwf 1.874 15.0 1.878 14.6 17384 1.00 1.00
- mklocl(2) 0.001 0.0 0.001 0.0 4 1.00 1.00
- nonlop(forstr) 0.001 0.0 0.001 0.0 40 0.99 0.99
- nonlop(total) 0.222 1.8 0.224 1.7 17184 0.99 0.99
- read_rho 0.005 0.0 0.005 0.0 4 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= 3.1 wall= 3.2
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.6 wall= 13.0
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