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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(sequential 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 : Sat 14 Sep 2024.
- ( at 19h24 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv4_90/tsv4_90.abi
- output file -> tsv4_90.abo
- root for input files -> tsv4_90i
- root for output files -> tsv4_90o
Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 8
mpw = 266 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 3.630 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.327 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0259324000E+01 1.0259324000E+01 1.0259324000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 7.50000000E+00 Hartree
- fftalg 512
istwfk 1 1 1 1 1 1 1 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45088751E+01
P mkmem 8
natom 2
nband 5
ngfft 18 18 18
nkpt 8
nspden 2
nsppol 2
nstep 10
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
prtwf 2
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 227
spinmagntarget 0.00000000E+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 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -6.7862505454E-01 -6.7862505454E-01 -6.7862505454E-01
6.7862505454E-01 6.7862505454E-01 6.7862505454E-01
xcart -1.2824155000E+00 -1.2824155000E+00 -1.2824155000E+00
1.2824155000E+00 1.2824155000E+00 1.2824155000E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 266, }
cutoff_energies: {ecut: 7.5, 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 5.1296620 5.1296620 G(1)= -0.0974723 0.0974723 0.0974723
R(2)= 5.1296620 0.0000000 5.1296620 G(2)= 0.0974723 -0.0974723 0.0974723
R(3)= 5.1296620 5.1296620 0.0000000 G(3)= 0.0974723 0.0974723 -0.0974723
Unit cell volume ucvol= 2.6995803E+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= 18 18 18
ecut(hartree)= 7.500 => boxcut(ratio)= 2.01887
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/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 260.625 260.565
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.7673908119970 -8.767E+00 1.931E-03 1.364E+01
ETOT 2 -8.7748922099049 -7.501E-03 1.013E-06 4.555E-01
ETOT 3 -8.7750352974883 -1.431E-04 3.556E-06 8.898E-03
ETOT 4 -8.7750369095207 -1.612E-06 5.369E-08 2.050E-05
ETOT 5 -8.7750369143168 -4.796E-09 1.234E-09 3.968E-08
ETOT 6 -8.7750369143294 -1.267E-11 4.821E-12 2.914E-10
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.267E-11 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.79061316E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79061316E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.79061316E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1296620, 5.1296620, ]
- [ 5.1296620, 0.0000000, 5.1296620, ]
- [ 5.1296620, 5.1296620, 0.0000000, ]
lattice_lengths: [ 7.25444, 7.25444, 7.25444, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6995803E+02
convergence: {deltae: -1.267E-11, res2: 2.914E-10, residm: 4.821E-12, diffor: null, }
etotal : -8.77503691E+00
entropy : 0.00000000E+00
fermie : 2.23848765E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.79061316E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.79061316E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.79061316E-04, ]
pressure_GPa: 5.2682E+00
xred :
- [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.935406 0.935406 1.870812 0.000000
2 2.00000 0.935406 0.935406 1.870812 0.000000
---------------------------------------------------------------------
Sum: 1.870812 1.870812 3.741625 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.366E-14; max= 48.214E-13
outqmc: enter
outqmc: will open CASINO file: pwfn.data
outqmc: QMC trial wave function file for CASINO generated by ABINIT
outqmc: done with writing of QMC trial wave function file for CASINO
reduced coordinates (array xred) for 2 atoms
-0.125000000000 -0.125000000000 -0.125000000000
0.125000000000 0.125000000000 0.125000000000
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 -0.67862505454255 -0.67862505454255 -0.67862505454255
2 0.67862505454255 0.67862505454255 0.67862505454255
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= 10.259324000000 10.259324000000 10.259324000000 bohr
= 5.429000436340 5.429000436340 5.429000436340 angstroms
prteigrs : about to open file tsv4_90o_EIG
Fermi (or HOMO) energy (hartree) = 0.22385 Average Vxc (hartree)= -0.34892
Eigenvalues (hartree) for nkpt= 8 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22022 0.22385 0.22385 0.22385 0.31138
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 8 k points, SPIN DOWN:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22022 0.22385 0.22385 0.22385 0.31138
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 : 3.22250550290987E+00
hartree : 6.22919799939532E-01
xc : -3.56452784751326E+00
Ewald energy : -8.40101830357140E+00
psp_core : 8.49832746614837E-02
local_psp : -2.57380009805296E+00
non_local_psp : 1.83390075729732E+00
total_energy : -8.77503691432942E+00
total_energy_eV : -2.38780897861488E+02
band_energy : 3.71651089599930E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.79061316E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79061316E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.79061316E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.2682E+00 GPa]
- sigma(1 1)= -5.26816490E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.26816490E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.26816490E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0259324000E+01 1.0259324000E+01 1.0259324000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 7.50000000E+00 Hartree
etotal -8.7750369143E+00
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 1 1 1 1 1 1 1 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45088751E+01
P mkmem 8
natom 2
nband 5
ngfft 18 18 18
nkpt 8
nspden 2
nsppol 2
nstep 10
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000
prtwf 2
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 227
spinmagntarget 0.00000000E+00
strten -1.7906131567E-04 -1.7906131567E-04 -1.7906131567E-04
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 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst -6.7862505454E-01 -6.7862505454E-01 -6.7862505454E-01
6.7862505454E-01 6.7862505454E-01 6.7862505454E-01
xcart -1.2824155000E+00 -1.2824155000E+00 -1.2824155000E+00
1.2824155000E+00 1.2824155000E+00 1.2824155000E+00
xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
- Total cpu time (s,m,h): 0.9 0.01 0.000
- Total wall clock time (s,m,h): 0.9 0.01 0.000
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 0.9, wall_time = 0.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.221 25.8 0.223 25.7 2976 -1.00 0.99 0.99
- pspini 0.151 17.7 0.151 17.4 1 -1.00 1.00 1.00
- timing timab 0.114 13.3 0.114 13.1 10 -1.00 1.00 1.00
- nonlop(apply) 0.031 3.6 0.034 3.9 2976 -1.00 0.92 0.92
- get_dtsets_pspheads 0.030 3.5 0.030 3.5 1 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.022 2.6 0.023 2.6 -1 -1.00 0.96 0.96
- projbd 0.022 2.5 0.018 2.1 4672 -1.00 1.21 1.21
- abinit(chkinp,chkvars) 0.019 2.2 0.019 2.2 1 -1.00 0.98 0.98
- fourdp 0.017 2.0 0.028 3.2 54 -1.00 0.60 0.60
- fourwf%(den) 0.016 1.9 0.014 1.6 384 -1.00 1.17 1.17
- abinit(outvars) 0.015 1.8 0.015 1.7 1 -1.00 1.02 1.02
- abinit(after driver) 0.014 1.7 0.014 1.6 1 -1.00 1.02 1.02
- vtowfk(ssdiag) 0.012 1.4 0.011 1.3 -1 -1.00 1.13 1.13
- ewald 0.011 1.3 0.011 1.3 1 -1.00 1.01 1.01
- stress 0.009 1.0 0.009 1.0 1 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.008 0.9 0.008 0.9 1 -1.00 1.01 1.01
- abinit(init,iofn1,herald) 0.007 0.9 0.007 0.8 1 -1.00 1.06 1.06
- xc:pot/=fourdp 0.004 0.5 0.005 0.6 7 -1.00 0.89 0.89
- others (142) 0.014 1.6 0.014 1.6 -1 -1.00 0.99 0.99
-<END_TIMER>
-
- subtotal 0.739 86.2 0.748 86.2 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 0.9, wall_time = 0.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.221 25.8 0.223 25.7 2976 -1.00 0.99 0.99
- pspini 0.151 17.7 0.151 17.4 1 -1.00 1.00 1.00
- timing timab 0.114 13.3 0.114 13.1 10 -1.00 1.00 1.00
- nonlop(apply) 0.031 3.6 0.034 3.9 2976 -1.00 0.92 0.92
- get_dtsets_pspheads 0.030 3.5 0.030 3.5 1 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.022 2.6 0.023 2.6 -1 -1.00 0.96 0.96
- projbd 0.022 2.5 0.018 2.1 4672 -1.00 1.21 1.21
- abinit(chkinp,chkvars) 0.019 2.2 0.019 2.2 1 -1.00 0.98 0.98
- fourdp 0.017 2.0 0.028 3.2 54 -1.00 0.60 0.60
- fourwf%(den) 0.016 1.9 0.014 1.6 384 -1.00 1.17 1.17
- abinit(outvars) 0.015 1.8 0.015 1.7 1 -1.00 1.02 1.02
- abinit(after driver) 0.014 1.7 0.014 1.6 1 -1.00 1.02 1.02
- vtowfk(ssdiag) 0.012 1.4 0.011 1.3 -1 -1.00 1.13 1.13
- ewald 0.011 1.3 0.011 1.3 1 -1.00 1.01 1.01
- stress 0.009 1.0 0.009 1.0 1 -1.00 0.99 0.99
- ewald2 (+vdw_dftd) 0.008 0.9 0.008 0.9 1 -1.00 1.01 1.01
- abinit(init,iofn1,herald) 0.007 0.9 0.007 0.8 1 -1.00 1.06 1.06
- xc:pot/=fourdp 0.004 0.5 0.005 0.6 7 -1.00 0.89 0.89
- others (142) 0.014 1.6 0.014 1.6 -1 -1.00 0.99 0.99
-<END_TIMER>
- subtotal 0.739 86.2 0.748 86.2 0.99 0.99
================================================================================
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= 0.9 wall= 0.9
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.9 wall= 0.9
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