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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 19h33 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI10/paral_t01_MPI10/t01.abi
- output file -> t01_MPI10.abo
- root for input files -> t01_MPI10i
- root for output files -> t01_MPI10o
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 6
mpw = 188 nfft = 4096 nkpt = 60
================================================================================
P This job should need less than 2.048 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.690 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 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01
densty 1.20000000E+00
diemac 1.20000000E+01
ecut 5.80000000E+00 Hartree
- fftalg 512
intxc 1
kpt 4.37500000E-01 4.37500000E-01 4.37500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 6.25000000E-02
5.00000000E-01 5.00000000E-01 6.25000000E-02
5.62500000E-01 3.75000000E-01 0.00000000E+00
5.62500000E-01 2.50000000E-01 0.00000000E+00
4.37500000E-01 4.37500000E-01 5.62500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 6.25000000E-02
3.75000000E-01 5.00000000E-01 6.25000000E-02
5.00000000E-01 6.25000000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 6.87500000E-01
4.37500000E-01 3.12500000E-01 5.62500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 6.25000000E-02
2.50000000E-01 5.00000000E-01 6.25000000E-02
3.75000000E-01 6.25000000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 6.87500000E-01
4.37500000E-01 1.87500000E-01 5.62500000E-01
4.37500000E-01 6.25000000E-02 6.25000000E-02
1.25000000E-01 5.00000000E-01 6.25000000E-02
2.50000000E-01 6.25000000E-01 1.87500000E-01
5.62500000E-01 2.50000000E-01 6.25000000E-01
4.37500000E-01 6.25000000E-02 5.62500000E-01
0.00000000E+00 6.25000000E-02 5.00000000E-01
5.62500000E-01 3.75000000E-01 5.00000000E-01
5.62500000E-01 2.50000000E-01 5.00000000E-01
5.62500000E-01 3.75000000E-01 3.75000000E-01
5.62500000E-01 2.50000000E-01 3.75000000E-01
5.62500000E-01 2.50000000E-01 2.50000000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 6.25000000E-02
3.75000000E-01 3.75000000E-01 6.25000000E-02
5.00000000E-01 5.00000000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 6.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 6.25000000E-02
2.50000000E-01 3.75000000E-01 6.25000000E-02
3.75000000E-01 5.00000000E-01 1.87500000E-01
5.00000000E-01 6.25000000E-01 3.12500000E-01
3.12500000E-01 6.25000000E-02 6.25000000E-02
1.25000000E-01 3.75000000E-01 6.25000000E-02
2.50000000E-01 5.00000000E-01 1.87500000E-01
3.75000000E-01 6.25000000E-01 3.12500000E-01
0.00000000E+00 6.25000000E-02 3.75000000E-01
1.25000000E-01 5.00000000E-01 1.87500000E-01
0.00000000E+00 1.87500000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 0
P mkmem 6
natom 2
nband 4
ngfft 16 16 16
nkpt 60
nline 3
nstep 2
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
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
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
timopt 2
tolwfr 1.00000000E-20
typat 1 1
wtk 0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
0.02344 0.02344 0.01172 0.02344 0.02344 0.01172
0.02344 0.01172 0.00391 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
0.02344 0.01172 0.02344 0.02344 0.02344 0.01172
0.02344 0.01172
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577509753E+00 1.3577509753E+00 1.3577509753E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657775000E+00 2.5657775000E+00 2.5657775000E+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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 10, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 60, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
cutoff_energies: {ecut: 5.8, 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 5.1315550 5.1315550 G(1)= -0.0974364 0.0974364 0.0974364
R(2)= 5.1315550 0.0000000 5.1315550 G(2)= 0.0974364 -0.0974364 0.0974364
R(3)= 5.1315550 5.1315550 0.0000000 G(3)= 0.0974364 0.0974364 -0.0974364
Unit cell volume ucvol= 2.7025701E+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)= 5.800 => boxcut(ratio)= 2.03365
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.psp
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.psp
- Si Fri Oct 08 11:18:59 1993
- 14.00000 4.00000 930920 znucl, zion, pspdat
1 1 2 2 2001 0.00050 pspcod,pspxc,lmax,lloc,mmax,r2well
0 19.464 25.000 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00112760 6.14571089 4.47651660 29.74712295 rms, ekb1, ekb2, epsatm
1 21.459 28.812 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00119946 3.20906540 2.09352485 19.11150542 rms, ekb1, ekb2, epsatm
2 8.223 21.459 0 1.8971118 l,e99.0,e99.9,nproj,rcpsp
0.00098688 0.00000000 0.00000000 -3.97301006 rms, ekb1, ekb2, epsatm
1.70000000000000 0.22513330685109 0.96523597101781 rchrg,fchrg,qchrg
pspatm : epsatm= -3.97301006
--- l ekb(1:nproj) -->
0 6.145711 4.476517
1 3.209065 2.093525
pspatm: atomic psp has been read and splines computed
-6.35681610E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 180.125 180.086
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 2, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.5759731187959 -8.576E+00 3.097E-02 1.099E+01
ETOT 2 -8.5938731215085 -1.790E-02 1.913E-06 3.532E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.86434656E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.86434656E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.86434656E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 1.913E-06 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315550, 5.1315550, ]
- [ 5.1315550, 0.0000000, 5.1315550, ]
- [ 5.1315550, 5.1315550, 0.0000000, ]
lattice_lengths: [ 7.25711, 7.25711, 7.25711, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7025701E+02
convergence: {deltae: -1.790E-02, res2: 3.532E-01, residm: 1.913E-06, diffor: null, }
etotal : -8.59387312E+00
entropy : 0.00000000E+00
fermie : 2.61864835E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.86434656E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.86434656E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.86434656E-05, ]
pressure_GPa: 2.6080E+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
- [ 8.39556890E-28, -8.39556890E-28, 5.87689823E-27, ]
- [ -8.39556890E-28, 8.39556890E-28, -5.87689823E-27, ]
force_length_stats: {min: 5.99563544E-27, max: 5.99563544E-27, mean: 5.99563544E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.81300479
2 2.00000 1.80620706
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.983E-09; max= 19.135E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.5366E-26; max dE/dt= 3.4466E-26; 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 1.35775097531303 1.35775097531303 1.35775097531303
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.4615817E-27 5.8768982E-27 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= 1.7800167E-25 3.0220223E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.263110000000 10.263110000000 10.263110000000 bohr
= 5.431003901252 5.431003901252 5.431003901252 angstroms
prteigrs : about to open file t01_MPI10o_EIG
Fermi (or HOMO) energy (hartree) = 0.26186 Average Vxc (hartree)= -0.35039
Eigenvalues (hartree) for nkpt= 60 k points:
kpt# 1, nband= 4, wtk= 0.00391, kpt= 0.4375 0.4375 0.4375 (reduced coord)
-0.10211 0.01495 0.22047 0.22047
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 : 2.96696690893514E+00
hartree : 5.27842099628801E-01
xc : -3.30829127125286E+00
Ewald energy : -8.39791921808003E+00
psp_core : -2.35213740359409E-01
local_psp : -2.06972789331676E+00
non_local_psp : 1.92246999293661E+00
total_energy : -8.59387312150852E+00
total_energy_eV : -2.33851180353505E+02
band_energy : 5.99815829263752E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.86434656E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.86434656E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.86434656E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.6080E+00 GPa]
- sigma(1 1)= -2.60798036E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.60798036E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.60798036E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr
amu 2.80855000E+01
densty 1.20000000E+00
diemac 1.20000000E+01
ecut 5.80000000E+00 Hartree
etotal -8.5938731215E+00
fcart 8.3955689007E-28 -8.3955689007E-28 5.8768982305E-27
-8.3955689007E-28 8.3955689007E-28 -5.8768982305E-27
- fftalg 512
intxc 1
kpt 4.37500000E-01 4.37500000E-01 4.37500000E-01
4.37500000E-01 4.37500000E-01 3.12500000E-01
4.37500000E-01 4.37500000E-01 1.87500000E-01
4.37500000E-01 4.37500000E-01 6.25000000E-02
5.00000000E-01 5.00000000E-01 6.25000000E-02
5.62500000E-01 3.75000000E-01 0.00000000E+00
5.62500000E-01 2.50000000E-01 0.00000000E+00
4.37500000E-01 4.37500000E-01 5.62500000E-01
4.37500000E-01 3.12500000E-01 3.12500000E-01
4.37500000E-01 3.12500000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 6.25000000E-02
3.75000000E-01 5.00000000E-01 6.25000000E-02
5.00000000E-01 6.25000000E-01 1.87500000E-01
4.37500000E-01 3.12500000E-01 6.87500000E-01
4.37500000E-01 3.12500000E-01 5.62500000E-01
4.37500000E-01 1.87500000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 6.25000000E-02
2.50000000E-01 5.00000000E-01 6.25000000E-02
3.75000000E-01 6.25000000E-01 1.87500000E-01
4.37500000E-01 1.87500000E-01 6.87500000E-01
4.37500000E-01 1.87500000E-01 5.62500000E-01
4.37500000E-01 6.25000000E-02 6.25000000E-02
1.25000000E-01 5.00000000E-01 6.25000000E-02
2.50000000E-01 6.25000000E-01 1.87500000E-01
5.62500000E-01 2.50000000E-01 6.25000000E-01
4.37500000E-01 6.25000000E-02 5.62500000E-01
0.00000000E+00 6.25000000E-02 5.00000000E-01
5.62500000E-01 3.75000000E-01 5.00000000E-01
5.62500000E-01 2.50000000E-01 5.00000000E-01
5.62500000E-01 3.75000000E-01 3.75000000E-01
5.62500000E-01 2.50000000E-01 3.75000000E-01
5.62500000E-01 2.50000000E-01 2.50000000E-01
3.12500000E-01 3.12500000E-01 3.12500000E-01
3.12500000E-01 3.12500000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 6.25000000E-02
3.75000000E-01 3.75000000E-01 6.25000000E-02
5.00000000E-01 5.00000000E-01 1.87500000E-01
3.12500000E-01 3.12500000E-01 6.87500000E-01
3.12500000E-01 1.87500000E-01 1.87500000E-01
3.12500000E-01 1.87500000E-01 6.25000000E-02
2.50000000E-01 3.75000000E-01 6.25000000E-02
3.75000000E-01 5.00000000E-01 1.87500000E-01
5.00000000E-01 6.25000000E-01 3.12500000E-01
3.12500000E-01 6.25000000E-02 6.25000000E-02
1.25000000E-01 3.75000000E-01 6.25000000E-02
2.50000000E-01 5.00000000E-01 1.87500000E-01
3.75000000E-01 6.25000000E-01 3.12500000E-01
0.00000000E+00 6.25000000E-02 3.75000000E-01
1.25000000E-01 5.00000000E-01 1.87500000E-01
0.00000000E+00 1.87500000E-01 5.00000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 0
P mkmem 6
natom 2
nband 4
ngfft 16 16 16
nkpt 60
nline 3
nstep 2
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
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
spgroup 216
strten -8.8643465614E-05 -8.8643465614E-05 -8.8643465614E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1
0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1
1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
-1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
timopt 2
tolwfr 1.00000000E-20
typat 1 1
wtk 0.00391 0.01172 0.01172 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
0.02344 0.02344 0.02344 0.01172 0.02344 0.02344
0.02344 0.02344 0.01172 0.02344 0.02344 0.01172
0.02344 0.01172 0.00391 0.01172 0.01172 0.01172
0.01172 0.01172 0.01172 0.02344 0.02344 0.02344
0.02344 0.01172 0.02344 0.02344 0.02344 0.01172
0.02344 0.01172
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577509753E+00 1.3577509753E+00 1.3577509753E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657775000E+00 2.5657775000E+00 2.5657775000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Total cpu time (s,m,h): 12.7 0.21 0.004
- Total wall clock time (s,m,h): 12.9 0.22 0.004
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.3, wall_time = 1.3
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 0.563 4.4 0.563 4.3 1 -1.00 1.00 1.00
- pspini 0.361 2.8 0.361 2.8 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.110 0.9 0.110 0.9 1 -1.00 1.00 1.00
- others (157) 0.179 1.4 0.195 1.5 -1 -1.00 0.92 0.92
-<END_TIMER>
-
- subtotal 1.213 9.5 1.229 9.5 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 10, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 12.7, wall_time = 12.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- get_dtsets_pspheads 4.889 38.4 4.889 37.8 10 -1.00 1.00 1.00
- pspini 3.287 25.8 3.287 25.4 10 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 1.872 14.7 1.872 14.5 10 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.345 2.7 0.345 2.7 -10 -1.00 1.00 1.00
- fourwf%(pot) 0.273 2.1 0.273 2.1 3840 -1.00 1.00 1.00
- abinit(outvars) 0.229 1.8 0.229 1.8 10 -1.00 1.00 1.00
- vtorho(MPI) 0.162 1.3 0.162 1.3 20 -1.00 1.00 1.00
- fourdp 0.160 1.3 0.356 2.8 250 -1.00 0.45 0.45
- ewald 0.137 1.1 0.137 1.1 10 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.117 0.9 0.118 0.9 10 -1.00 0.99 0.99
- stress 0.107 0.8 0.107 0.8 10 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.099 0.8 0.099 0.8 10 -1.00 1.00 1.00
- nonlop(apply) 0.066 0.5 0.066 0.5 3840 -1.00 0.99 0.99
- others (147) 0.171 1.3 0.171 1.3 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 11.912 93.5 12.110 93.6 0.98 0.98
================================================================================
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= 1.3 wall= 1.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 12.9 wall= 13.1
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