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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t89/t89.abi
- output file -> t89.abo
- root for input files -> t89i
- root for output files -> t89o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 480 nfft = 8192 nkpt = 4
================================================================================
P This job should need less than 4.170 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 4
mpw = 492 nfft = 8192 nkpt = 4
================================================================================
P This job should need less than 3.179 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.302 Mbytes ; DEN or POT disk file : 0.065 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 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.96966540E+02
ecut 3.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk1 0 0 0 0
istwfk2 1 0 1 0
jdtset 1 2
kpt1 0.00000000E+00 0.00000000E+00 6.25000000E-02
0.00000000E+00 0.00000000E+00 1.87500000E-01
0.00000000E+00 0.00000000E+00 3.12500000E-01
0.00000000E+00 0.00000000E+00 4.37500000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 7.50000000E-01
kptopt1 1
kptopt2 -1
kptrlatt 1 0 0 0 1 0 0 0 8
kptrlen1 3.77920000E+01
kptrlen2 3.00000000E+01
P mkmem 4
natom 1
nband 10
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 8
nkpt 4
nstep1 35
nstep2 25
nsym 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
occopt 4
prtwant1 0
prtwant2 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.3620000000E-01
shiftk1 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 123
symrel 1 0 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 1 0 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
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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tsmear 5.00000000E-02 Hartree
typat 1
wtk1 0.25000 0.25000 0.25000 0.25000
wtk2 1.00000 1.00000 1.00000 1.00000
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 480, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 4.7240000 G(3)= 0.0000000 0.0000000 0.2116850
Unit cell volume ucvol= 1.8896000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 8
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--- 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/79au.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/79au.pspnc
- Troullier-Martins psp for element Au Thu Oct 27 17:58:22 EDT 1994
- 79.00000 11.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.710 12.096 0 2.0761953 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.329 4.015 1 3.0973349 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 13.861 18.519 1 1.9261744 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.84225747565994 1.72828030557005 9.43000986633162 rchrg,fchrg,qchrg
pspatm : epsatm= 90.81237674
--- l ekb(1:nproj) -->
1 0.637337
2 -5.866564
pspatm: atomic psp has been read and splines computed
9.98936144E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 465.750 465.500
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 35, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -30.708901990102 -3.071E+01 2.883E-03 1.131E+03
ETOT 2 -32.987476938993 -2.279E+00 1.652E-03 4.335E+00
ETOT 3 -32.993508137860 -6.031E-03 1.217E-04 4.316E+00
ETOT 4 -32.993505538809 2.599E-06 9.949E-06 3.227E+00
ETOT 5 -32.993560064961 -5.453E-05 8.332E-04 2.133E+00
ETOT 6 -32.993713780791 -1.537E-04 2.605E-04 3.849E-01
ETOT 7 -32.993737625945 -2.385E-05 1.668E-05 1.462E-01
ETOT 8 -32.993739424259 -1.798E-06 6.745E-06 3.931E-02
ETOT 9 -32.993739662564 -2.383E-07 1.634E-06 6.554E-03
ETOT 10 -32.993739753095 -9.053E-08 4.766E-07 4.922E-04
At SCF step 10, etot is converged :
for the second time, diff in etot= 9.053E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.61064535E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.61064535E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.05856367E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.7240000, ]
lattice_lengths: [ 20.00000, 20.00000, 4.72400, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8896000E+03
convergence: {deltae: -9.053E-08, res2: 4.922E-04, residm: 4.766E-07, diffor: null, }
etotal : -3.29937398E+01
entropy : 0.00000000E+00
fermie : -2.02202185E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.61064535E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.61064535E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.05856367E-03, ]
pressure_GPa: -2.7270E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Au]
cartesian_forces: # hartree/bohr
- [ -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 4.28688500
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.073E-09; max= 47.656E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t89o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.20220 Average Vxc (hartree)= -0.09137
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.0000 0.0000 0.0625 (reduced coord)
-0.89046 -0.38374 -0.38374 -0.34590 -0.24439 -0.23746 -0.06864 -0.06864
-0.02650 0.02671
occupation numbers for kpt# 1
2.00000 2.00001 2.00001 2.00101 2.03383 1.92278 0.00064 0.00064
0.00001 0.00000
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 : 7.31640190299526E+00
hartree : 2.40548046804534E+01
xc : -1.13310007778038E+01
Ewald energy : 4.25496183779813E-01
psp_core : 5.28649525898789E-01
local_psp : -5.30903508684168E+01
non_local_psp : -8.77852682267295E-01
internal : -3.29738520353607E+01
'-kT*entropy' : -1.98877177345490E-02
total_energy : -3.29937397530952E+01
total_energy_eV : -8.97805317398415E+02
band_energy : -4.59257873480950E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.61064535E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.61064535E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.05856367E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7270E+01 GPa]
- sigma(1 1)= 2.53333890E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.53333890E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.11440132E+01 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: 1, nkpt: 4, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 492, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 4.7240000 G(3)= 0.0000000 0.0000000 0.2116850
Unit cell volume ucvol= 1.8896000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 8
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t89o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
4.19E-13 5.43E-13 5.59E-13 1.19E-13 2.21E-13 6.17E-13 6.03E-13 4.96E-13
5.59E-13 4.06E-10
-8.9644E-01 -3.8414E-01 -3.8414E-01 -3.4564E-01 -2.4418E-01 -2.4162E-01
-5.9950E-02 -5.9950E-02 -2.2465E-02 2.9278E-02
Non-SCF case, kpt 2 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
2.53E-13 4.86E-13 4.34E-13 3.35E-13 4.65E-13 4.23E-13 5.54E-13 7.06E-13
1.75E-13 2.78E-13
-8.1365E-01 -4.0463E-01 -3.7632E-01 -3.7632E-01 -2.1363E-01 -2.0511E-01
-1.4763E-01 -1.4763E-01 -6.2255E-02 5.7566E-02
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
1.98E-13 7.53E-13 1.48E-13 5.29E-13 5.54E-13 8.61E-13 1.36E-13 4.82E-13
4.27E-12 5.46E-12
-6.7048E-01 -5.2722E-01 -3.7108E-01 -3.7108E-01 -2.2979E-01 -2.2979E-01
-1.7119E-01 -1.6311E-01 -2.3410E-02 1.5283E-01
Non-SCF case, kpt 4 ( 0.00000 0.00000 0.75000), residuals and eigenvalues=
9.73E-13 2.93E-13 3.97E-13 4.35E-13 9.99E-13 6.91E-13 7.45E-13 6.94E-13
2.80E-13 1.36E-11
-8.1365E-01 -4.0463E-01 -3.7632E-01 -3.7632E-01 -2.1363E-01 -2.0511E-01
-1.4763E-01 -1.4763E-01 -6.2255E-02 5.7566E-02
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 20.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 20.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.7240000, ]
lattice_lengths: [ 20.00000, 20.00000, 4.72400, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8896000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.994E-13, diffor: 0.000E+00, }
etotal : -3.29937398E+01
entropy : 0.00000000E+00
fermie : -2.02202185E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Au]
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 4.28688500
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.375E-14; max= 99.939E-14
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 20.000000000000 20.000000000000 20.000000000000 bohr
= 10.583544171800 10.583544171800 10.583544171800 angstroms
prteigrs : about to open file t89o_DS2_EIG
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.89644 -0.38414 -0.38414 -0.34564 -0.24418 -0.24162 -0.05995 -0.05995
-0.02247 0.02928
kpt# 2, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.81365 -0.40463 -0.37632 -0.37632 -0.21363 -0.20511 -0.14763 -0.14763
-0.06225 0.05757
kpt# 3, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.67048 -0.52722 -0.37108 -0.37108 -0.22979 -0.22979 -0.17119 -0.16311
-0.02341 0.15283
kpt# 4, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.7500 (reduced coord)
-0.81365 -0.40463 -0.37632 -0.37632 -0.21363 -0.20511 -0.14763 -0.14763
-0.06225 0.05757
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.96966540E+02
ecut 3.00000000E+00 Hartree
etotal1 -3.2993739753E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk1 0 0 0 0
istwfk2 1 0 1 0
jdtset 1 2
kpt1 0.00000000E+00 0.00000000E+00 6.25000000E-02
0.00000000E+00 0.00000000E+00 1.87500000E-01
0.00000000E+00 0.00000000E+00 3.12500000E-01
0.00000000E+00 0.00000000E+00 4.37500000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 0.00000000E+00 7.50000000E-01
kptopt1 1
kptopt2 -1
kptrlatt 1 0 0 0 1 0 0 0 8
kptrlen1 3.77920000E+01
kptrlen2 3.00000000E+01
P mkmem 4
natom 1
nband 10
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 32 32 8
nkpt 4
nstep1 35
nstep2 25
nsym 16
ntypat 1
occ 2.000000 2.000011 2.000011 2.001010 2.033830 1.922782
0.000638 0.000638 0.000008 0.000000
2.000000 2.000023 2.000023 2.000123 1.365623 1.165795
0.004232 0.004232 0.000212 0.000000
2.000000 2.000000 2.000037 2.000037 0.807467 0.748989
0.290974 0.290974 0.000182 0.000000
2.000000 2.000000 2.000172 2.000172 1.583165 1.583165
0.142214 0.053258 0.000002 0.000000
occopt 4
prtwant1 0
prtwant2 1
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.3620000000E-01
shiftk1 0.00000000E+00 0.00000000E+00 5.00000000E-01
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 123
strten1 8.6106453481E-04 8.6106453481E-04 1.0585636693E-03
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
-1 0 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 1 0 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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tsmear 5.00000000E-02 Hartree
typat 1
wtk1 0.25000 0.25000 0.25000 0.25000
wtk2 1.00000 1.00000 1.00000 1.00000
znucl 79.00000
================================================================================
- 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= 1.2 wall= 1.3
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.Delivered 17 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.2 wall= 1.3
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