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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t31-t32-t33-t34-t35/t31.abi
- output file -> t31.abo
- root for input files -> t31i
- root for output files -> t31o
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 = 16 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 = 8
mpw = 190 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 1.973 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.118 Mbytes ; DEN or POT disk file : 0.033 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 = 16 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 = 35 mffmem = 1 mkmem = 8
mpw = 190 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.238 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.814 Mbytes ; DEN or POT disk file : 0.033 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 = 16 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 = 8 mffmem = 1 mkmem = 8
mpw = 190 nfft = 4096 nkpt = 8
================================================================================
P This job should need less than 2.048 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.188 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 35 mffmem = 1 mkmem = 64
mpw = 193 nfft = 4096 nkpt = 64
================================================================================
P This job should need less than 8.446 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 6.599 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 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 = 8 mffmem = 1 mkmem = 64
mpw = 193 nfft = 4096 nkpt = 64
================================================================================
P This job should need less than 3.563 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.510 Mbytes ; DEN or POT disk file : 0.033 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_coulomb_term4 11
bs_coulomb_term5 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 3.67493254E-03 Hartree
bs_freq_mesh4 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh5 0.00000000E+00 2.20495952E-01 3.67493254E-03 Hartree
bs_haydock_niter1 100
bs_haydock_niter2 100
bs_haydock_niter3 200
bs_haydock_niter4 100
bs_haydock_niter5 200
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 -1.00000000E-03 0.00000000E+00
bs_haydock_tol4 2.00000000E-02 0.00000000E+00
bs_haydock_tol5 -1.00000000E-03 0.00000000E+00
bs_hayd_term1 1
bs_hayd_term2 1
bs_hayd_term3 0
bs_hayd_term4 1
bs_hayd_term5 0
bs_interp_prep1 0
bs_interp_prep2 0
bs_interp_prep3 1
bs_interp_prep4 0
bs_interp_prep5 0
bs_loband1 0
bs_loband2 0
bs_loband3 2
bs_loband4 0
bs_loband5 2
chksymbreak 0
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps 2.10000000E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 1
getden5 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 0
getwfk5 4
iscf1 7
iscf2 -2
iscf3 7
iscf4 -2
iscf5 7
jdtset 1 2 3 4 5
kpt1 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt2 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt3 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt4 5.50000000E-02 6.00000000E-02 6.50000000E-02
3.05000000E-01 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
-1.95000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 3.10000000E-01 6.50000000E-02
3.05000000E-01 3.10000000E-01 6.50000000E-02
-4.45000000E-01 3.10000000E-01 6.50000000E-02
-1.95000000E-01 3.10000000E-01 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
3.05000000E-01 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
-1.95000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 -1.90000000E-01 6.50000000E-02
3.05000000E-01 -1.90000000E-01 6.50000000E-02
-4.45000000E-01 -1.90000000E-01 6.50000000E-02
-1.95000000E-01 -1.90000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 3.15000000E-01
3.05000000E-01 6.00000000E-02 3.15000000E-01
-4.45000000E-01 6.00000000E-02 3.15000000E-01
-1.95000000E-01 6.00000000E-02 3.15000000E-01
5.50000000E-02 3.10000000E-01 3.15000000E-01
3.05000000E-01 3.10000000E-01 3.15000000E-01
-4.45000000E-01 3.10000000E-01 3.15000000E-01
-1.95000000E-01 3.10000000E-01 3.15000000E-01
5.50000000E-02 -4.40000000E-01 3.15000000E-01
3.05000000E-01 -4.40000000E-01 3.15000000E-01
-4.45000000E-01 -4.40000000E-01 3.15000000E-01
-1.95000000E-01 -4.40000000E-01 3.15000000E-01
5.50000000E-02 -1.90000000E-01 3.15000000E-01
3.05000000E-01 -1.90000000E-01 3.15000000E-01
-4.45000000E-01 -1.90000000E-01 3.15000000E-01
-1.95000000E-01 -1.90000000E-01 3.15000000E-01
5.50000000E-02 6.00000000E-02 -4.35000000E-01
3.05000000E-01 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
-1.95000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 3.10000000E-01 -4.35000000E-01
3.05000000E-01 3.10000000E-01 -4.35000000E-01
-4.45000000E-01 3.10000000E-01 -4.35000000E-01
-1.95000000E-01 3.10000000E-01 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
3.05000000E-01 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
-1.95000000E-01 -4.40000000E-01 -4.35000000E-01
5.50000000E-02 -1.90000000E-01 -4.35000000E-01
3.05000000E-01 -1.90000000E-01 -4.35000000E-01
-4.45000000E-01 -1.90000000E-01 -4.35000000E-01
-1.95000000E-01 -1.90000000E-01 -4.35000000E-01
5.50000000E-02 6.00000000E-02 -1.85000000E-01
3.05000000E-01 6.00000000E-02 -1.85000000E-01
kpt5 5.50000000E-02 6.00000000E-02 6.50000000E-02
3.05000000E-01 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
-1.95000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 3.10000000E-01 6.50000000E-02
3.05000000E-01 3.10000000E-01 6.50000000E-02
-4.45000000E-01 3.10000000E-01 6.50000000E-02
-1.95000000E-01 3.10000000E-01 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
3.05000000E-01 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
-1.95000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 -1.90000000E-01 6.50000000E-02
3.05000000E-01 -1.90000000E-01 6.50000000E-02
-4.45000000E-01 -1.90000000E-01 6.50000000E-02
-1.95000000E-01 -1.90000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 3.15000000E-01
3.05000000E-01 6.00000000E-02 3.15000000E-01
-4.45000000E-01 6.00000000E-02 3.15000000E-01
-1.95000000E-01 6.00000000E-02 3.15000000E-01
5.50000000E-02 3.10000000E-01 3.15000000E-01
3.05000000E-01 3.10000000E-01 3.15000000E-01
-4.45000000E-01 3.10000000E-01 3.15000000E-01
-1.95000000E-01 3.10000000E-01 3.15000000E-01
5.50000000E-02 -4.40000000E-01 3.15000000E-01
3.05000000E-01 -4.40000000E-01 3.15000000E-01
-4.45000000E-01 -4.40000000E-01 3.15000000E-01
-1.95000000E-01 -4.40000000E-01 3.15000000E-01
5.50000000E-02 -1.90000000E-01 3.15000000E-01
3.05000000E-01 -1.90000000E-01 3.15000000E-01
-4.45000000E-01 -1.90000000E-01 3.15000000E-01
-1.95000000E-01 -1.90000000E-01 3.15000000E-01
5.50000000E-02 6.00000000E-02 -4.35000000E-01
3.05000000E-01 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
-1.95000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 3.10000000E-01 -4.35000000E-01
3.05000000E-01 3.10000000E-01 -4.35000000E-01
-4.45000000E-01 3.10000000E-01 -4.35000000E-01
-1.95000000E-01 3.10000000E-01 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
3.05000000E-01 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
-1.95000000E-01 -4.40000000E-01 -4.35000000E-01
5.50000000E-02 -1.90000000E-01 -4.35000000E-01
3.05000000E-01 -1.90000000E-01 -4.35000000E-01
-4.45000000E-01 -1.90000000E-01 -4.35000000E-01
-1.95000000E-01 -1.90000000E-01 -4.35000000E-01
5.50000000E-02 6.00000000E-02 -1.85000000E-01
3.05000000E-01 6.00000000E-02 -1.85000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 2 0 0 0 2 0 0 0 2
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 4 0 0 0 4 0 0 0 4
kptrlatt5 4 0 0 0 4 0 0 0 4
kptrlen1 1.44490200E+01
kptrlen2 1.44490200E+01
kptrlen3 1.44490200E+01
kptrlen4 2.88980399E+01
kptrlen5 2.88980399E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 2.93994603E-02 Hartree
mbpt_sciss4 0.00000000E+00 Hartree
mbpt_sciss5 2.93994603E-02 Hartree
mdf_epsinf1 0.00000000E+00
mdf_epsinf2 0.00000000E+00
mdf_epsinf3 1.20000000E+01
mdf_epsinf4 0.00000000E+00
mdf_epsinf5 1.20000000E+01
P mkmem1 8
P mkmem2 8
P mkmem3 8
P mkmem4 64
P mkmem5 64
natom 2
nband1 5
nband2 35
nband3 8
nband4 35
nband5 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 2
nbdbuf5 0
ndtset 5
ngfft 16 16 16
nkpt1 8
nkpt2 8
nkpt3 8
nkpt4 64
nkpt5 64
npweps1 0
npweps2 0
npweps3 51
npweps4 0
npweps5 51
npwwfn1 0
npwwfn2 0
npwwfn3 169
npwwfn4 0
npwwfn5 169
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 99
optdriver4 0
optdriver5 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 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk2 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk3 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk4 2.20000000E-01 2.40000000E-01 2.60000000E-01
shiftk5 2.20000000E-01 2.40000000E-01 2.60000000E-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
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
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 0.00000000E+00
tolwfr4 1.00000000E-08
tolwfr5 0.00000000E+00
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 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
wtk5 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
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 6.0, 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= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00850
--- 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 183.125 183.024
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.7784860380554 -8.778E+00 4.684E-03 4.424E+00
ETOT 2 -8.7861512961295 -7.665E-03 1.476E-05 1.293E-01
ETOT 3 -8.7862679203118 -1.166E-04 2.195E-05 2.759E-03
ETOT 4 -8.7862694743831 -1.554E-06 2.380E-05 7.407E-06
ETOT 5 -8.7862694793877 -5.005E-09 4.254E-05 1.059E-08
ETOT 6 -8.7862694793961 -8.486E-12 3.187E-05 7.947E-11
At SCF step 6, etot is converged :
for the second time, diff in etot= 8.486E-12 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52074048E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52074048E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52074048E-04 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: -8.486E-12, res2: 7.947E-11, residm: 3.187E-05, diffor: null, }
etotal : -8.78626948E+00
entropy : 0.00000000E+00
fermie : 2.24517494E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.52074048E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.52074048E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.52074048E-04, ]
pressure_GPa: 4.4742E+00
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 1.87174118
2 2.00000 1.87174118
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.669E-08; max= 31.866E-06
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 t31o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22452 Average Vxc (hartree)= -0.35174
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0550 0.0600 0.0650 (reduced coord)
-0.21791 0.20784 0.22274 0.22452 0.32075
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 : 3.17419994991071E+00
hartree : 5.94658928795185E-01
xc : -3.56344675711859E+00
Ewald energy : -8.43581958561899E+00
psp_core : 8.60437873155177E-02
local_psp : -2.54194380616736E+00
non_local_psp : 1.90003800348738E+00
total_energy : -8.78626947939614E+00
total_energy_eV : -2.39086551501251E+02
band_energy : 3.67853467948843E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.52074048E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.52074048E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52074048E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.4742E+00 GPa]
- sigma(1 1)= -4.47417222E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.47417222E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.47417222E+00 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: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 6.0, 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= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00850
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t31o_DS2_EIG
Non-SCF case, kpt 1 ( 0.05500 0.06000 0.06500), residuals and eigenvalues=
1.19E-09 2.64E-09 1.42E-09 3.05E-09 8.23E-10 2.54E-09 2.41E-10 1.60E-10
4.91E-10 2.49E-10 1.90E-10 1.40E-09 5.44E-10 7.01E-10 2.18E-10 5.74E-09
2.37E-09 1.79E-09 3.82E-09 1.12E-09 4.35E-09 1.78E-09 3.98E-10 6.95E-09
3.91E-09 1.56E-09 2.30E-09 3.63E-09 9.85E-09 7.76E-09 6.62E-09 8.61E-09
5.77E-09 7.45E-09 2.98E-05
-2.1791E-01 2.0784E-01 2.2274E-01 2.2452E-01 3.1889E-01 3.2022E-01
3.2203E-01 3.5946E-01 5.0888E-01 5.1001E-01 5.1212E-01 6.2425E-01
6.4271E-01 6.4620E-01 7.8476E-01 1.0732E+00 1.0774E+00 1.0832E+00
1.1396E+00 1.1434E+00 1.1847E+00 1.1867E+00 1.1956E+00 1.3164E+00
1.3389E+00 1.3435E+00 1.5190E+00 1.5559E+00 1.5622E+00 1.5666E+00
1.6690E+00 1.6758E+00 1.7113E+00 1.7192E+00 1.7557E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1085000, 5.1085000, ]
- [ 5.1085000, 0.0000000, 5.1085000, ]
- [ 5.1085000, 5.1085000, 0.0000000, ]
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6663072E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.995E-09, diffor: 0.000E+00, }
etotal : -8.78626948E+00
entropy : 0.00000000E+00
fermie : 2.24517494E-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 1.87174118
2 2.00000 1.87174118
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.137E-10; max= 99.953E-10
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 t31o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 35, wtk= 0.12500, kpt= 0.0550 0.0600 0.0650 (reduced coord)
-0.21791 0.20784 0.22274 0.22452 0.31889 0.32022 0.32203 0.35946
0.50888 0.51001 0.51212 0.62425 0.64271 0.64620 0.78476 1.07322
1.07741 1.08323 1.13957 1.14337 1.18467 1.18671 1.19561 1.31638
1.33890 1.34350 1.51897 1.55585 1.56223 1.56663 1.66901 1.67576
1.71134 1.71918 1.75569
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 190, }
cutoff_energies: {ecut: 6.0, 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 : 8
Reduced coordinates and weights :
1) 5.50000000E-02 6.00000000E-02 6.50000000E-02 0.12500
2) -4.45000000E-01 6.00000000E-02 6.50000000E-02 0.12500
3) 5.50000000E-02 -4.40000000E-01 6.50000000E-02 0.12500
4) -4.45000000E-01 -4.40000000E-01 6.50000000E-02 0.12500
5) 5.50000000E-02 6.00000000E-02 -4.35000000E-01 0.12500
6) -4.45000000E-01 6.00000000E-02 -4.35000000E-01 0.12500
7) 5.50000000E-02 -4.40000000E-01 -4.35000000E-01 0.12500
8) -4.45000000E-01 -4.40000000E-01 -4.35000000E-01 0.12500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 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 = 51
Cutoff for the wavefunctions, npwwfn = 169
Number of k-points in the IBZ, nkibz = 8
Highest empty band included, nband = 8
=== Spin UP ===
Number of resonant transitions 96
Lowest occupied state 2
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 8
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 6.00
Frequency step [eV] dE = 0.10
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 t31o_DS3_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: t31o_DS3_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t31o_DS3_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after less than 100 iterations.
Writing EXC Macroscopic dielectric function to file: t31o_DS3_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 43.4444 0.0000 34.8583 0.0000 42.4681 0.0000
0.1000 43.4890 0.0897 34.8802 0.0439 42.5088 0.0820
0.2000 43.6233 0.1806 34.9461 0.0883 42.6317 0.1651
0.3000 43.8494 0.2742 35.0565 0.1333 42.8382 0.2502
0.4000 44.1703 0.3717 35.2123 0.1795 43.1311 0.3387
0.5000 44.5909 0.4748 35.4150 0.2273 43.5141 0.4317
0.6000 45.1174 0.5853 35.6663 0.2771 43.9924 0.5306
0.7000 45.7582 0.7052 35.9684 0.3294 44.5727 0.6372
0.8000 46.5238 0.8372 36.3241 0.3848 45.2635 0.7533
0.9000 47.4275 0.9845 36.7368 0.4440 46.0754 0.8814
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 64, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 193, }
cutoff_energies: {ecut: 6.0, 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= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00850
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t31o_DS4_EIG
Non-SCF case, kpt 1 ( 0.05500 0.06000 0.06500), residuals and eigenvalues=
1.19E-09 2.64E-09 1.42E-09 3.05E-09 8.23E-10 2.54E-09 2.41E-10 1.60E-10
4.91E-10 2.49E-10 1.90E-10 1.40E-09 5.44E-10 7.01E-10 2.18E-10 5.74E-09
2.37E-09 1.79E-09 3.82E-09 1.12E-09 4.35E-09 1.78E-09 3.98E-10 6.95E-09
3.91E-09 1.56E-09 2.30E-09 3.63E-09 9.85E-09 7.76E-09 6.62E-09 8.61E-09
5.77E-09 7.45E-09 2.98E-05
-2.1791E-01 2.0784E-01 2.2274E-01 2.2452E-01 3.1889E-01 3.2022E-01
3.2203E-01 3.5946E-01 5.0888E-01 5.1001E-01 5.1212E-01 6.2425E-01
6.4271E-01 6.4620E-01 7.8476E-01 1.0732E+00 1.0774E+00 1.0832E+00
1.1396E+00 1.1434E+00 1.1847E+00 1.1867E+00 1.1956E+00 1.3164E+00
1.3389E+00 1.3435E+00 1.5190E+00 1.5559E+00 1.5622E+00 1.5666E+00
1.6690E+00 1.6758E+00 1.7113E+00 1.7192E+00 1.7557E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 4, }
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: 9.995E-09, diffor: 0.000E+00, }
etotal : -8.78626948E+00
entropy : 0.00000000E+00
fermie : 2.24517494E-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 1.87174118
2 2.00000 1.87174118
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.551E-10; max= 99.953E-10
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 t31o_DS4_EIG
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0550 0.0600 0.0650 (reduced coord)
-0.21791 0.20784 0.22274 0.22452 0.31889 0.32022 0.32203 0.35946
0.50888 0.51001 0.51212 0.62425 0.64271 0.64620 0.78476 1.07322
1.07741 1.08323 1.13957 1.14337 1.18467 1.18671 1.19561 1.31638
1.33890 1.34350 1.51897 1.55585 1.56223 1.56663 1.66901 1.67576
1.71134 1.71918 1.75569
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 193, }
cutoff_energies: {ecut: 6.0, 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 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)
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) 5.50000000E-02 6.00000000E-02 6.50000000E-02 0.01563
2) 3.05000000E-01 6.00000000E-02 6.50000000E-02 0.01563
3) -4.45000000E-01 6.00000000E-02 6.50000000E-02 0.01563
4) -1.95000000E-01 6.00000000E-02 6.50000000E-02 0.01563
5) 5.50000000E-02 3.10000000E-01 6.50000000E-02 0.01563
6) 3.05000000E-01 3.10000000E-01 6.50000000E-02 0.01563
7) -4.45000000E-01 3.10000000E-01 6.50000000E-02 0.01563
8) -1.95000000E-01 3.10000000E-01 6.50000000E-02 0.01563
9) 5.50000000E-02 -4.40000000E-01 6.50000000E-02 0.01563
10) 3.05000000E-01 -4.40000000E-01 6.50000000E-02 0.01563
11) -4.45000000E-01 -4.40000000E-01 6.50000000E-02 0.01563
12) -1.95000000E-01 -4.40000000E-01 6.50000000E-02 0.01563
13) 5.50000000E-02 -1.90000000E-01 6.50000000E-02 0.01563
14) 3.05000000E-01 -1.90000000E-01 6.50000000E-02 0.01563
15) -4.45000000E-01 -1.90000000E-01 6.50000000E-02 0.01563
16) -1.95000000E-01 -1.90000000E-01 6.50000000E-02 0.01563
17) 5.50000000E-02 6.00000000E-02 3.15000000E-01 0.01563
18) 3.05000000E-01 6.00000000E-02 3.15000000E-01 0.01563
19) -4.45000000E-01 6.00000000E-02 3.15000000E-01 0.01563
20) -1.95000000E-01 6.00000000E-02 3.15000000E-01 0.01563
21) 5.50000000E-02 3.10000000E-01 3.15000000E-01 0.01563
22) 3.05000000E-01 3.10000000E-01 3.15000000E-01 0.01563
23) -4.45000000E-01 3.10000000E-01 3.15000000E-01 0.01563
24) -1.95000000E-01 3.10000000E-01 3.15000000E-01 0.01563
25) 5.50000000E-02 -4.40000000E-01 3.15000000E-01 0.01563
26) 3.05000000E-01 -4.40000000E-01 3.15000000E-01 0.01563
27) -4.45000000E-01 -4.40000000E-01 3.15000000E-01 0.01563
28) -1.95000000E-01 -4.40000000E-01 3.15000000E-01 0.01563
29) 5.50000000E-02 -1.90000000E-01 3.15000000E-01 0.01563
30) 3.05000000E-01 -1.90000000E-01 3.15000000E-01 0.01563
31) -4.45000000E-01 -1.90000000E-01 3.15000000E-01 0.01563
32) -1.95000000E-01 -1.90000000E-01 3.15000000E-01 0.01563
33) 5.50000000E-02 6.00000000E-02 -4.35000000E-01 0.01563
34) 3.05000000E-01 6.00000000E-02 -4.35000000E-01 0.01563
35) -4.45000000E-01 6.00000000E-02 -4.35000000E-01 0.01563
36) -1.95000000E-01 6.00000000E-02 -4.35000000E-01 0.01563
37) 5.50000000E-02 3.10000000E-01 -4.35000000E-01 0.01563
38) 3.05000000E-01 3.10000000E-01 -4.35000000E-01 0.01563
39) -4.45000000E-01 3.10000000E-01 -4.35000000E-01 0.01563
40) -1.95000000E-01 3.10000000E-01 -4.35000000E-01 0.01563
41) 5.50000000E-02 -4.40000000E-01 -4.35000000E-01 0.01563
42) 3.05000000E-01 -4.40000000E-01 -4.35000000E-01 0.01563
43) -4.45000000E-01 -4.40000000E-01 -4.35000000E-01 0.01563
44) -1.95000000E-01 -4.40000000E-01 -4.35000000E-01 0.01563
45) 5.50000000E-02 -1.90000000E-01 -4.35000000E-01 0.01563
46) 3.05000000E-01 -1.90000000E-01 -4.35000000E-01 0.01563
47) -4.45000000E-01 -1.90000000E-01 -4.35000000E-01 0.01563
48) -1.95000000E-01 -1.90000000E-01 -4.35000000E-01 0.01563
49) 5.50000000E-02 6.00000000E-02 -1.85000000E-01 0.01563
50) 3.05000000E-01 6.00000000E-02 -1.85000000E-01 0.01563
51) -4.45000000E-01 6.00000000E-02 -1.85000000E-01 0.01563
52) -1.95000000E-01 6.00000000E-02 -1.85000000E-01 0.01563
53) 5.50000000E-02 3.10000000E-01 -1.85000000E-01 0.01563
54) 3.05000000E-01 3.10000000E-01 -1.85000000E-01 0.01563
55) -4.45000000E-01 3.10000000E-01 -1.85000000E-01 0.01563
56) -1.95000000E-01 3.10000000E-01 -1.85000000E-01 0.01563
57) 5.50000000E-02 -4.40000000E-01 -1.85000000E-01 0.01563
58) 3.05000000E-01 -4.40000000E-01 -1.85000000E-01 0.01563
59) -4.45000000E-01 -4.40000000E-01 -1.85000000E-01 0.01563
60) -1.95000000E-01 -4.40000000E-01 -1.85000000E-01 0.01563
61) 5.50000000E-02 -1.90000000E-01 -1.85000000E-01 0.01563
62) 3.05000000E-01 -1.90000000E-01 -1.85000000E-01 0.01563
63) -4.45000000E-01 -1.90000000E-01 -1.85000000E-01 0.01563
64) -1.95000000E-01 -1.90000000E-01 -1.85000000E-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 = 51
Cutoff for the wavefunctions, npwwfn = 169
Number of k-points in the IBZ, nkibz = 64
Highest empty band included, nband = 8
=== Spin UP ===
Number of resonant transitions 768
Lowest occupied state 2
Highest occupied state 4
Lowest unoccupied state 5
Highest unoccupied state 8
Minimum frequency [eV] Emin = 0.00
Maximum frequency [eV] Emax = 6.00
Frequency step [eV] dE = 0.10
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 t31o_DS5_BSR; file size= 0.00 [Gb].
Writing KS-RPA macroscopic dielectric function without local fields to file: t31o_DS5_RPA_NLF_MDF
Writing GW-RPA macroscopic dielectric function without local fields to file: t31o_DS5_GW_NLF_MDF
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 176 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 180 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 189 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 179 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 180 iterations.
>>> Haydock algorithm converged twice within haydock_tol= -1.00E-03 after 182 iterations.
Writing EXC Macroscopic dielectric function to file: t31o_DS5_EXC_MDF
Macroscopic dielectric function:
omega [eV] <KS_RPA_nlf> <GW_RPA_nlf> <BSE>
0.0000 20.3147 0.0000 16.6621 0.0000 18.8311 0.0000
0.1000 20.3320 0.0349 16.6710 0.0178 18.8444 0.0267
0.2000 20.3842 0.0701 16.6978 0.0358 18.8844 0.0537
0.3000 20.4720 0.1063 16.7426 0.0541 18.9516 0.0812
0.4000 20.5964 0.1438 16.8058 0.0727 19.0466 0.1096
0.5000 20.7590 0.1832 16.8878 0.0919 19.1703 0.1390
0.6000 20.9619 0.2251 16.9894 0.1119 19.3242 0.1700
0.7000 21.2080 0.2701 17.1113 0.1328 19.5096 0.2027
0.8000 21.5007 0.3191 17.2545 0.1547 19.7289 0.2378
0.9000 21.8445 0.3730 17.4203 0.1780 19.9843 0.2757
== 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_coulomb_term4 11
bs_coulomb_term5 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 3.67493254E-03 Hartree
bs_freq_mesh4 0.00000000E+00 0.00000000E+00 3.67493254E-04 Hartree
bs_freq_mesh5 0.00000000E+00 2.20495952E-01 3.67493254E-03 Hartree
bs_haydock_niter1 100
bs_haydock_niter2 100
bs_haydock_niter3 200
bs_haydock_niter4 100
bs_haydock_niter5 200
bs_haydock_tol1 2.00000000E-02 0.00000000E+00
bs_haydock_tol2 2.00000000E-02 0.00000000E+00
bs_haydock_tol3 -1.00000000E-03 0.00000000E+00
bs_haydock_tol4 2.00000000E-02 0.00000000E+00
bs_haydock_tol5 -1.00000000E-03 0.00000000E+00
bs_hayd_term1 1
bs_hayd_term2 1
bs_hayd_term3 0
bs_hayd_term4 1
bs_hayd_term5 0
bs_interp_prep1 0
bs_interp_prep2 0
bs_interp_prep3 1
bs_interp_prep4 0
bs_interp_prep5 0
bs_loband1 0
bs_loband2 0
bs_loband3 2
bs_loband4 0
bs_loband5 2
chksymbreak 0
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
ecuteps 2.10000000E+00 Hartree
ecutwfn 6.00000000E+00 Hartree
etotal1 -8.7862694794E+00
etotal3 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
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 1
getden5 0
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 0
getwfk5 4
iscf1 7
iscf2 -2
iscf3 7
iscf4 -2
iscf5 7
jdtset 1 2 3 4 5
kpt1 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt2 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt3 5.50000000E-02 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
kpt4 5.50000000E-02 6.00000000E-02 6.50000000E-02
3.05000000E-01 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
-1.95000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 3.10000000E-01 6.50000000E-02
3.05000000E-01 3.10000000E-01 6.50000000E-02
-4.45000000E-01 3.10000000E-01 6.50000000E-02
-1.95000000E-01 3.10000000E-01 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
3.05000000E-01 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
-1.95000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 -1.90000000E-01 6.50000000E-02
3.05000000E-01 -1.90000000E-01 6.50000000E-02
-4.45000000E-01 -1.90000000E-01 6.50000000E-02
-1.95000000E-01 -1.90000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 3.15000000E-01
3.05000000E-01 6.00000000E-02 3.15000000E-01
-4.45000000E-01 6.00000000E-02 3.15000000E-01
-1.95000000E-01 6.00000000E-02 3.15000000E-01
5.50000000E-02 3.10000000E-01 3.15000000E-01
3.05000000E-01 3.10000000E-01 3.15000000E-01
-4.45000000E-01 3.10000000E-01 3.15000000E-01
-1.95000000E-01 3.10000000E-01 3.15000000E-01
5.50000000E-02 -4.40000000E-01 3.15000000E-01
3.05000000E-01 -4.40000000E-01 3.15000000E-01
-4.45000000E-01 -4.40000000E-01 3.15000000E-01
-1.95000000E-01 -4.40000000E-01 3.15000000E-01
5.50000000E-02 -1.90000000E-01 3.15000000E-01
3.05000000E-01 -1.90000000E-01 3.15000000E-01
-4.45000000E-01 -1.90000000E-01 3.15000000E-01
-1.95000000E-01 -1.90000000E-01 3.15000000E-01
5.50000000E-02 6.00000000E-02 -4.35000000E-01
3.05000000E-01 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
-1.95000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 3.10000000E-01 -4.35000000E-01
3.05000000E-01 3.10000000E-01 -4.35000000E-01
-4.45000000E-01 3.10000000E-01 -4.35000000E-01
-1.95000000E-01 3.10000000E-01 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
3.05000000E-01 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
-1.95000000E-01 -4.40000000E-01 -4.35000000E-01
5.50000000E-02 -1.90000000E-01 -4.35000000E-01
3.05000000E-01 -1.90000000E-01 -4.35000000E-01
-4.45000000E-01 -1.90000000E-01 -4.35000000E-01
-1.95000000E-01 -1.90000000E-01 -4.35000000E-01
5.50000000E-02 6.00000000E-02 -1.85000000E-01
3.05000000E-01 6.00000000E-02 -1.85000000E-01
kpt5 5.50000000E-02 6.00000000E-02 6.50000000E-02
3.05000000E-01 6.00000000E-02 6.50000000E-02
-4.45000000E-01 6.00000000E-02 6.50000000E-02
-1.95000000E-01 6.00000000E-02 6.50000000E-02
5.50000000E-02 3.10000000E-01 6.50000000E-02
3.05000000E-01 3.10000000E-01 6.50000000E-02
-4.45000000E-01 3.10000000E-01 6.50000000E-02
-1.95000000E-01 3.10000000E-01 6.50000000E-02
5.50000000E-02 -4.40000000E-01 6.50000000E-02
3.05000000E-01 -4.40000000E-01 6.50000000E-02
-4.45000000E-01 -4.40000000E-01 6.50000000E-02
-1.95000000E-01 -4.40000000E-01 6.50000000E-02
5.50000000E-02 -1.90000000E-01 6.50000000E-02
3.05000000E-01 -1.90000000E-01 6.50000000E-02
-4.45000000E-01 -1.90000000E-01 6.50000000E-02
-1.95000000E-01 -1.90000000E-01 6.50000000E-02
5.50000000E-02 6.00000000E-02 3.15000000E-01
3.05000000E-01 6.00000000E-02 3.15000000E-01
-4.45000000E-01 6.00000000E-02 3.15000000E-01
-1.95000000E-01 6.00000000E-02 3.15000000E-01
5.50000000E-02 3.10000000E-01 3.15000000E-01
3.05000000E-01 3.10000000E-01 3.15000000E-01
-4.45000000E-01 3.10000000E-01 3.15000000E-01
-1.95000000E-01 3.10000000E-01 3.15000000E-01
5.50000000E-02 -4.40000000E-01 3.15000000E-01
3.05000000E-01 -4.40000000E-01 3.15000000E-01
-4.45000000E-01 -4.40000000E-01 3.15000000E-01
-1.95000000E-01 -4.40000000E-01 3.15000000E-01
5.50000000E-02 -1.90000000E-01 3.15000000E-01
3.05000000E-01 -1.90000000E-01 3.15000000E-01
-4.45000000E-01 -1.90000000E-01 3.15000000E-01
-1.95000000E-01 -1.90000000E-01 3.15000000E-01
5.50000000E-02 6.00000000E-02 -4.35000000E-01
3.05000000E-01 6.00000000E-02 -4.35000000E-01
-4.45000000E-01 6.00000000E-02 -4.35000000E-01
-1.95000000E-01 6.00000000E-02 -4.35000000E-01
5.50000000E-02 3.10000000E-01 -4.35000000E-01
3.05000000E-01 3.10000000E-01 -4.35000000E-01
-4.45000000E-01 3.10000000E-01 -4.35000000E-01
-1.95000000E-01 3.10000000E-01 -4.35000000E-01
5.50000000E-02 -4.40000000E-01 -4.35000000E-01
3.05000000E-01 -4.40000000E-01 -4.35000000E-01
-4.45000000E-01 -4.40000000E-01 -4.35000000E-01
-1.95000000E-01 -4.40000000E-01 -4.35000000E-01
5.50000000E-02 -1.90000000E-01 -4.35000000E-01
3.05000000E-01 -1.90000000E-01 -4.35000000E-01
-4.45000000E-01 -1.90000000E-01 -4.35000000E-01
-1.95000000E-01 -1.90000000E-01 -4.35000000E-01
5.50000000E-02 6.00000000E-02 -1.85000000E-01
3.05000000E-01 6.00000000E-02 -1.85000000E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt1 2 0 0 0 2 0 0 0 2
kptrlatt2 2 0 0 0 2 0 0 0 2
kptrlatt3 2 0 0 0 2 0 0 0 2
kptrlatt4 4 0 0 0 4 0 0 0 4
kptrlatt5 4 0 0 0 4 0 0 0 4
kptrlen1 1.44490200E+01
kptrlen2 1.44490200E+01
kptrlen3 1.44490200E+01
kptrlen4 2.88980399E+01
kptrlen5 2.88980399E+01
mbpt_sciss1 0.00000000E+00 Hartree
mbpt_sciss2 0.00000000E+00 Hartree
mbpt_sciss3 2.93994603E-02 Hartree
mbpt_sciss4 0.00000000E+00 Hartree
mbpt_sciss5 2.93994603E-02 Hartree
mdf_epsinf1 0.00000000E+00
mdf_epsinf2 0.00000000E+00
mdf_epsinf3 1.20000000E+01
mdf_epsinf4 0.00000000E+00
mdf_epsinf5 1.20000000E+01
P mkmem1 8
P mkmem2 8
P mkmem3 8
P mkmem4 64
P mkmem5 64
natom 2
nband1 5
nband2 35
nband3 8
nband4 35
nband5 8
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 2
nbdbuf5 0
ndtset 5
ngfft 16 16 16
nkpt1 8
nkpt2 8
nkpt3 8
nkpt4 64
nkpt5 64
npweps1 0
npweps2 0
npweps3 51
npweps4 0
npweps5 51
npwwfn1 0
npwwfn2 0
npwwfn3 169
npwwfn4 0
npwwfn5 169
nstep 50
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 99
optdriver4 0
optdriver5 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 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk2 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk3 1.10000000E-01 1.20000000E-01 1.30000000E-01
shiftk4 2.20000000E-01 2.40000000E-01 2.60000000E-01
shiftk5 2.20000000E-01 2.40000000E-01 2.60000000E-01
spgroup 227
strten1 -1.5207404843E-04 -1.5207404843E-04 -1.5207404843E-04
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
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 0.00000000E+00 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-08
tolwfr3 0.00000000E+00
tolwfr4 1.00000000E-08
tolwfr5 0.00000000E+00
typat 1 1
wtk1 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk3 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
wtk4 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
wtk5 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
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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= 22.3 wall= 22.3
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 22.3 wall= 22.3
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