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.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 15 Jul 2023.
- ( at 11h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/bigdft_t22/t22.abi
- output file -> t22.abo
- root for input files -> t22i
- root for output files -> t22o
Symmetries : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 60 mpssoang = 2 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 1
mpw = 12053 nfft = 216000 nkpt = 1
================================================================================
P This job should need less than 74.072 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.519 Mbytes ; DEN or POT disk file : 1.650 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , 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+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00 1.59994000E+01
ecut 4.00000000E+01 Hartree
- fftalg 312
icoulomb 1
istwfk 1
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+01
P mkmem 1
natom 3
nband 30
nbdbuf 5
ngfft 60 60 60
nkpt 1
nstep 100
nsym 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
prtden 0
prteig 0
prtwf 0
spgroup 25
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 1.0000000
tolrff 1.00000000E-03
typat 1 1 2
xangst 2.8492677096E+00 3.3760600429E+00 2.6458860429E+00
2.8492677096E+00 1.9157120430E+00 2.6458860429E+00
2.2391227096E+00 2.6458860429E+00 2.6458860429E+00
xcart 5.3843356504E+00 6.3798288894E+00 5.0000000000E+00
5.3843356504E+00 3.6201711106E+00 5.0000000000E+00
4.2313286991E+00 5.0000000000E+00 5.0000000000E+00
xred 5.3843356504E-01 6.3798288894E-01 5.0000000000E-01
5.3843356504E-01 3.6201711106E-01 5.0000000000E-01
4.2313286991E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 1, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 12053, }
cutoff_energies: {ecut: 40.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+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= 60 60 60
ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
- 1.00000 1.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00129784
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
5.02232778E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 12053.000 12053.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-03, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -16.977772898360 -1.698E+01 2.369E-02 9.139E+01 2.767E-02 2.767E-02
ETOT 2 -16.996555973882 -1.878E-02 4.997E-07 3.263E+01 8.202E-02 5.511E-02
ETOT 3 -17.000217179005 -3.661E-03 2.912E-04 1.217E+01 3.466E-02 2.611E-02
ETOT 4 -17.001634480474 -1.417E-03 5.180E-05 2.540E+00 1.801E-02 3.845E-02
ETOT 5 -17.001741871758 -1.074E-04 3.191E-06 6.581E-01 3.596E-03 3.486E-02
ETOT 6 -17.001743276898 -1.405E-06 1.531E-06 1.224E-01 3.951E-05 3.488E-02
ETOT 7 -17.001743898661 -6.218E-07 4.978E-07 8.385E-03 1.400E-04 3.480E-02
ETOT 8 -17.001743993643 -9.498E-08 3.340E-08 4.754E-04 1.841E-05 3.479E-02
ETOT 9 -17.001744003432 -9.790E-09 1.416E-09 3.418E-05 3.127E-05 3.476E-02
At SCF step 9, forces are sufficiently converged :
for the second time, max diff in force= 3.127E-05 is less than < tolrff= 1.000E-03 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.88527086E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.84018200E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.91175304E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -9.790E-09, res2: 3.418E-05, residm: 1.416E-09, diffor: 3.127E-05, }
etotal : -1.70017440E+01
entropy : 0.00000000E+00
fermie : -2.66714820E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.88527086E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.84018200E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.91175304E-03, ]
pressure_GPa: -2.3181E+02
xred :
- [ 5.3843E-01, 6.3798E-01, 5.0000E-01, H]
- [ 5.3843E-01, 3.6202E-01, 5.0000E-01, H]
- [ 4.2313E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ 1.73814348E-02, 3.22195629E-02, -0.00000000E+00, ]
- [ 1.73814348E-02, -3.22195629E-02, -0.00000000E+00, ]
- [ -3.47628696E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.47628696E-02, max: 3.66089403E-02, mean: 3.59935834E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.52690778
2 2.00000 3.52690778
3 2.00000 6.49762889
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.028E-11; max= 14.163E-10
reduced coordinates (array xred) for 3 atoms
0.538433565045 0.637982888935 0.500000000000
0.538433565045 0.362017111065 0.500000000000
0.423132869910 0.500000000000 0.500000000000
rms dE/dt= 2.0787E-01; max dE/dt= 3.4829E-01; dE/dt below (all hartree)
1 -0.173152771356 -0.322195628697 0.000000000000
2 -0.173152771356 0.322195628697 0.000000000000
3 0.348290272005 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 2.84926770961667 3.37606004295000 2.64588604295000
2 2.84926770961667 1.91571204295000 2.64588604295000
3 2.23912270961667 2.64588604295000 2.64588604295000
cartesian forces (hartree/bohr) at end:
1 0.01738143477870 0.03221956286966 -0.00000000000000
2 0.01738143477870 -0.03221956286966 -0.00000000000000
3 -0.03476286955741 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0786978E-02 3.4762870E-02 -6.616E-05 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.89378923756202 1.65679639790950 -0.00000000000000
2 0.89378923756202 -1.65679639790950 -0.00000000000000
3 -1.78757847512403 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0689093E+00 1.7875785E+00 -3.402E-03 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = -0.26671 Average Vxc (hartree)= -0.09448
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.93702 -0.47714 -0.34871 -0.26671 -0.07171 0.09860 0.10762 0.11023
0.14085 0.14478 0.17539 0.20694 0.27283 0.28677 0.30828 0.31573
0.32409 0.32571 0.32804 0.34140 0.35203 0.36445 0.41151 0.45416
0.49017 0.49845 0.50067 0.52639 0.52964 0.54160
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.30674081669324E+01
hartree : 2.12541199980058E+01
xc : -4.10422126947037E+00
'Ion-ion energy' : 7.03587966819977E+00
psp_core : 0.00000000000000E+00
local_psp : -5.54956583612484E+01
non_local_psp : 1.24072779414825E+00
total_energy : -1.70017440034325E+01
total_energy_eV : -4.62640982366855E+02
band_energy : -4.05917288853728E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.88527086E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.84018200E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.91175304E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3181E+02 GPa]
- sigma(1 1)= 2.31992639E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.30666079E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.32771772E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00 1.59994000E+01
ecut 4.00000000E+01 Hartree
etotal -1.7001744003E+01
fcart 1.7381434779E-02 3.2219562870E-02 -0.0000000000E+00
1.7381434779E-02 -3.2219562870E-02 -0.0000000000E+00
-3.4762869557E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 312
icoulomb 1
istwfk 1
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+01
P mkmem 1
natom 3
nband 30
nbdbuf 5
ngfft 60 60 60
nkpt 1
nstep 100
nsym 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
prtden 0
prteig 0
prtwf 0
spgroup 25
strten 7.8852708605E-03 7.8401820000E-03 7.9117530355E-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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 1.0000000
tolrff 1.00000000E-03
typat 1 1 2
xangst 2.8492677096E+00 3.3760600429E+00 2.6458860429E+00
2.8492677096E+00 1.9157120430E+00 2.6458860429E+00
2.2391227096E+00 2.6458860429E+00 2.6458860429E+00
xcart 5.3843356504E+00 6.3798288894E+00 5.0000000000E+00
5.3843356504E+00 3.6201711106E+00 5.0000000000E+00
4.2313286991E+00 5.0000000000E+00 5.0000000000E+00
xred 5.3843356504E-01 6.3798288894E-01 5.0000000000E-01
5.3843356504E-01 3.6201711106E-01 5.0000000000E-01
4.2313286991E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000 8.00000
================================================================================
- 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= 10.3 wall= 10.3
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