.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 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 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t21-t22-t23-t24/t24.abi - output file -> t24.abo - root for input files -> t23o - root for output files -> t24o Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 54 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 1 mffmem = 1 mkmem = 1 mpw = 9633 nfft = 157464 nkpt = 1 ================================================================================ P This job should need less than 81.359 Mbytes of memory. P Max. in XC chain P 3 blocks of mpw integer numbers, for 0.110 Mbytes. P 4 blocks of mpw real(dp) numbers, for 0.294 Mbytes. P 2 blocks of nfft integer numbers, for 1.201 Mbytes. P 66 blocks of nfft real(dp) numbers, for 79.289 Mbytes. P Additional real(dp) numbers, for 0.232 Mbytes. P With residue estimated to be 0.231 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 72.904 Mbytes. P Main chain + nonlop.f + opernl.f 68.070 Mbytes. P XC chain 81.359 Mbytes. P mkrho chain 59.971 Mbytes. P fourdp chain 59.824 Mbytes. - parallel k-point chain 59.645 Mbytes. P newvtr chain 66.853 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.296 Mbytes ; DEN or POT disk file : 2.405 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 7.00000000E+01 Hartree - fftalg 312 intxc 1 irdwfk 1 ixc 11 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 1 ngfft 54 54 54 nkpt 1 nline 2 nspden 2 nsppol 2 nstep 2 nsym 8 ntypat 1 occ 1.000000 0.000000 prtvol 10 spgroup 47 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 tolwfr 1.00000000E-14 typat 1 znucl 1.00000 ================================================================================ 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: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 9633, } cutoff_energies: {ecut: 70.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+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: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 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= 54 54 54 ecut(hartree)= 70.000 => boxcut(ratio)= 2.04824 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/01h.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/01h.bare - Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 - 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.0050000 cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 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= 0.00015708 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.57079633E-04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t23o_WFK P newkpt: treating 1 bands with npw= 9633 for ikpt= 1 by node 0 P newkpt: treating 1 bands with npw= 9633 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 9633.000 9633.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.49958827022616 -4.996E-01 4.088E-08 6.465E-01 prteigrs : about to open file t24o_EIG Fermi (or HOMO) energy (hartree) = -0.25954 Average Vxc (hartree)= 0.02626 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.25954 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.20318 ETOT 2 -0.49958835231072 -8.208E-08 1.740E-10 1.354E-01 prteigrs : about to open file t24o_EIG Fermi (or HOMO) energy (hartree) = -0.25981 Average Vxc (hartree)= 0.02612 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.25981 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.20637 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.64409547E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.64409544E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.64409549E-06 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 2 was not enough SCF cycles to converge; maximum residual= 1.740E-10 exceeds tolwfr= 1.000E-14 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -8.208E-08, res2: 1.354E-01, residm: 1.740E-10, diffor: null, } etotal : -4.99588352E-01 entropy : 0.00000000E+00 fermie : -2.59805885E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.64409547E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.64409544E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.64409549E-06, ] pressure_GPa: -1.6605E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] 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 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 0.744898 0.000000 0.744898 0.744898 --------------------------------------------------------------------- Sum: 0.744898 0.000000 0.744898 0.744898 Total magnetization (from the atomic spheres): 0.744898 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.421E-11; max= 17.396E-11 0.2500 0.2500 0.2500 1 1.73959E-10 kpt; spin; max resid(k); each band: 1.74E-10 0.2500 0.2500 0.2500 2 5.44664E-11 kpt; spin; max resid(k); each band: 5.45E-11 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= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t24o_EIG Fermi (or HOMO) energy (hartree) = -0.25981 Average Vxc (hartree)= 0.02612 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.25981 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) 0.20637 Total charge density [el/Bohr^3] ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 Integrated= 1.0000E+00 Spin up density [el/Bohr^3] ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 Integrated= 1.0000E+00 Spin down density [el/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 )Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 Integrated= 0.0000E+00 Magnetization (spin up - spin down) [el/Bohr^3] ) Maximum= 2.5580E-01 at reduced coord. 0.0000 0.0000 0.0000 )Next maximum= 2.3707E-01 at reduced coord. 0.0000 0.0000 0.9815 ) Minimum= 2.7757E-05 at reduced coord. 0.5000 0.5000 0.5000 )Next minimum= 2.7915E-05 at reduced coord. 0.5000 0.5000 0.4815 Integrated= 1.0000E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9815 0.9815 0.9815 )Next maximum= 1.0000E+00 at reduced coord. 0.9630 0.9815 0.9815 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 1.0000E+00 at reduced coord. 0.0185 0.0000 0.0000 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.88468652291080E-01 hartree : 1.22352334703341E-01 xc : -3.06391887534103E-01 Ewald energy : -2.02664105677187E-01 psp_core : 4.57958112768191E-07 local_psp : -6.01353804051968E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.99588352310724E-01 total_energy_eV : -1.35944904267120E+01 band_energy : -2.59805885347250E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 -0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 0.000000000000 0.000000000000 -0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.64409547E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.64409544E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.64409549E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.6605E-01 GPa] - sigma(1 1)= 1.66054994E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.66054993E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.66054994E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 7.00000000E+01 Hartree etotal -4.9958835231E-01 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 intxc 1 irdwfk 1 ixc 11 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 1 ngfft 54 54 54 nkpt 1 nline 2 nspden 2 nsppol 2 nstep 2 nsym 8 ntypat 1 occ 1.000000 0.000000 prtvol 10 spgroup 47 strten 5.6440954726E-06 5.6440954442E-06 5.6440954924E-06 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 tolwfr 1.00000000E-14 typat 1 znucl 1.00000 ================================================================================ 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. - 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= 1.0 wall= 1.1 ================================================================================ Calculation completed. .Delivered 5 WARNINGs and 7 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.0 wall= 1.1