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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_teph4isotc_1-teph4isotc_2-teph4isotc_3-teph4isotc_4-teph4isotc_5-teph4isotc_6-teph4isotc_7/teph4isotc_3.abi
- output file -> teph4isotc_3.abo
- root for input files -> teph4isotc_3i
- root for output files -> teph4isotc_3o
DATASET 1 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 133
mpw = 2211 nfft = 51840 nkpt = 133
================================================================================
P This job should need less than 57.591 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 35.898 Mbytes ; DEN or POT disk file : 0.398 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.80000000E+01 Hartree
einterp 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
- fftalg 512
istwfk 2 0 0 0 0 0 3 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc -1012
jdtset 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
8.33333333E-02 8.33333333E-02 0.00000000E+00
1.66666667E-01 8.33333333E-02 0.00000000E+00
2.50000000E-01 8.33333333E-02 0.00000000E+00
3.33333333E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 8.33333333E-02 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
4.16666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.33333333E-02
8.33333333E-02 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
2.50000000E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
8.33333333E-02 8.33333333E-02 8.33333333E-02
1.66666667E-01 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
3.33333333E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
4.16666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 1.66666667E-01
8.33333333E-02 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
2.50000000E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
8.33333333E-02 8.33333333E-02 1.66666667E-01
1.66666667E-01 8.33333333E-02 1.66666667E-01
2.50000000E-01 8.33333333E-02 1.66666667E-01
3.33333333E-01 8.33333333E-02 1.66666667E-01
4.16666667E-01 8.33333333E-02 1.66666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.99803379E+01
P mkmem 133
natom 3
nband 8
ndtset 1
ngfft 36 36 40
nkpt 133
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 8
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
sigma_erange -7.34986508E-03 -7.34986508E-03 Hartree
sigma_ngkpt 18 18 18
spgroup 191
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tsmear 2.00000000E-02 Hartree
typat 1 2 2
wfk_task 8
wtk 0.00058 0.00347 0.00347 0.00347 0.00347 0.00347
0.00174 0.00347 0.00694 0.00694 0.00694 0.00694
0.00347 0.00694 0.00694 0.00347 0.00347 0.00694
0.00116 0.00116 0.00694 0.00694 0.00694 0.00694
0.00694 0.00347 0.00694 0.01389 0.01389 0.01389
0.01389 0.00694 0.01389 0.01389 0.00694 0.00694
0.01389 0.00231 0.00116 0.00694 0.00694 0.00694
0.00694 0.00694 0.00347 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 133, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2211, }
cutoff_energies: {ecut: 38.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 8, wfk_task: 8, }
...
mkfilename: getwfk from: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
- Reading GS states from WFK file: MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Mg-low.psp8
- Mg ONCVPSP-3.3.0 r_core= 2.31813 2.10714
- 12.00000 2.00000 171101 znucl, zion, pspdat
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= -8.82287245
--- l ekb(1:nproj) -->
0 6.239305 0.688626
1 4.197993 0.757155
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/B.psp8
- B ONCVPSP-3.3.0 r_core= 1.20849 1.20849
- 5.00000 3.00000 171101 znucl, zion, pspdat
8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.90000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 3.19369224
--- l ekb(1:nproj) -->
0 8.437831 1.245441
1 -3.670611 -0.766497
pspatm: atomic psp has been read and splines computed
-1.94839037E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
============================================================================================
Using SKW interpolation to interpolate KS energies onto dense k-mesh.
defined by sigma_ngkpt: [18, 18, 18]
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Finding k-points inside energy window around Fermi level (assuming metal).
Using sigma_erange: -0.200 -0.200 (eV)
SKW parameters (einterp): [ 1.0000E+00, 5.0000E+00, 0.0000E+00, 0.0000E+00]
============================================================================================
Using Fermi level: 7.68 (eV)
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 3.80000000E+01 Hartree
einterp 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
etotal1 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
istwfk 2 0 0 0 0 0 3 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc -1012
jdtset 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
8.33333333E-02 0.00000000E+00 0.00000000E+00
1.66666667E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
4.16666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
8.33333333E-02 8.33333333E-02 0.00000000E+00
1.66666667E-01 8.33333333E-02 0.00000000E+00
2.50000000E-01 8.33333333E-02 0.00000000E+00
3.33333333E-01 8.33333333E-02 0.00000000E+00
4.16666667E-01 8.33333333E-02 0.00000000E+00
1.66666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 1.66666667E-01 0.00000000E+00
3.33333333E-01 1.66666667E-01 0.00000000E+00
4.16666667E-01 1.66666667E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 2.50000000E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 8.33333333E-02
8.33333333E-02 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
2.50000000E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
4.16666667E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
8.33333333E-02 8.33333333E-02 8.33333333E-02
1.66666667E-01 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
3.33333333E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
4.16666667E-01 1.66666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 2.50000000E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 1.66666667E-01
8.33333333E-02 0.00000000E+00 1.66666667E-01
1.66666667E-01 0.00000000E+00 1.66666667E-01
2.50000000E-01 0.00000000E+00 1.66666667E-01
3.33333333E-01 0.00000000E+00 1.66666667E-01
4.16666667E-01 0.00000000E+00 1.66666667E-01
5.00000000E-01 0.00000000E+00 1.66666667E-01
8.33333333E-02 8.33333333E-02 1.66666667E-01
1.66666667E-01 8.33333333E-02 1.66666667E-01
2.50000000E-01 8.33333333E-02 1.66666667E-01
3.33333333E-01 8.33333333E-02 1.66666667E-01
4.16666667E-01 8.33333333E-02 1.66666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 12 0 0 0 12 0 0 0 12
kptrlen 6.99803379E+01
P mkmem 133
natom 3
nband 8
ndtset 1
ngfft 36 36 40
nkpt 133
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 8
rprim 5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
-5.0503958640E+00 2.9158474116E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.6575051400E+00
sigma_erange -7.34986508E-03 -7.34986508E-03 Hartree
sigma_ngkpt 18 18 18
spgroup 191
strten1 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 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tsmear 2.00000000E-02 Hartree
typat 1 2 2
wfk_task 8
wtk 0.00058 0.00347 0.00347 0.00347 0.00347 0.00347
0.00174 0.00347 0.00694 0.00694 0.00694 0.00694
0.00347 0.00694 0.00694 0.00347 0.00347 0.00694
0.00116 0.00116 0.00694 0.00694 0.00694 0.00694
0.00694 0.00347 0.00694 0.01389 0.01389 0.01389
0.01389 0.00694 0.01389 0.01389 0.00694 0.00694
0.01389 0.00231 0.00116 0.00694 0.00694 0.00694
0.00694 0.00694 0.00347 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
8.9085146186E-01 1.5429999939E+00 1.7614999931E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
1.6834652880E+00 2.9158474116E+00 3.3287525700E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
znucl 12.00000 5.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.1
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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