.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_t31-t32/t31.abi - output file -> t31.abo - root for input files -> t31i - root for output files -> t31o 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 = 45 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 4323 nfft = 91125 nkpt = 1 ================================================================================ P This job should need less than 29.090 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.099 Mbytes. P 21 blocks of mpw real(dp) numbers, for 0.693 Mbytes. P 2 blocks of nfft integer numbers, for 0.695 Mbytes. P 39 blocks of nfft real(dp) numbers, for 27.114 Mbytes. P Additional real(dp) numbers, for 0.257 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 29.090 Mbytes. P Main chain + nonlop.f + opernl.f 26.370 Mbytes. P XC chain 25.829 Mbytes. P mkrho chain 22.419 Mbytes. P fourdp chain 22.353 Mbytes. - parallel k-point chain 20.963 Mbytes. P newvtr chain 22.353 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.266 Mbytes ; DEN or POT disk file : 0.697 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 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr amu 1.18710000E+02 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 1.40000000E+01 Hartree enunit 2 - fftalg 312 intxc 1 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 4 ngfft 45 45 45 nkpt 1 nstep 8 nsym 8 ntypat 1 occ 2.000000 0.666667 0.666667 0.666667 occopt 0 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-16 typat 1 xangst 3.1750632515E+00 3.1750632515E+00 3.1750632515E+00 xcart 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 50.00000 ================================================================================ 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4323, } cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, } electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 12.0000000 0.0000000 G(2)= 0.0000000 0.0833333 0.0000000 R(3)= 0.0000000 0.0000000 12.0000000 G(3)= 0.0000000 0.0000000 0.0833333 Unit cell volume ucvol= 1.7280000E+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= 45 45 45 ecut(hartree)= 14.000 => boxcut(ratio)= 2.17692 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/50sn.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/50sn.pspnc - Troullier-Martins psp for element Sn Thu Oct 27 17:43:32 EDT 1994 - 50.00000 4.00000 940714 znucl, zion, pspdat 1 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 8.658 13.149 0 2.2829199 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 4.144 6.564 1 2.2829199 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.91076681154270 0.15277074073946 3.28783043513341 rchrg,fchrg,qchrg pspatm : epsatm= 43.89996568 --- l ekb(1:nproj) --> 1 0.493086 pspatm: atomic psp has been read and splines computed 1.75599863E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 4323 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 4323.000 4323.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -4.5420840128691 -4.542E+00 4.553E-03 1.485E+01 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.13142 Average Vxc (hartree)= -0.11423 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.38372 -0.13260 -0.13144 -0.13142 Fermi (or HOMO) energy (eV) = -3.57612 Average Vxc (eV)= -3.10843 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.44158 -3.60827 -3.57678 -3.57612 ETOT 2 -4.5437236270506 -1.640E-03 2.778E-09 5.873E+00 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.13191 Average Vxc (hartree)= -0.11456 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.38542 -0.13325 -0.13193 -0.13191 Fermi (or HOMO) energy (eV) = -3.58939 Average Vxc (eV)= -3.11743 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.48784 -3.62603 -3.58994 -3.58939 ETOT 3 -4.5438847261707 -1.611E-04 1.273E-07 3.097E-01 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12494 Average Vxc (hartree)= -0.11568 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37959 -0.12653 -0.12494 -0.12494 Fermi (or HOMO) energy (eV) = -3.39972 Average Vxc (eV)= -3.14777 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.32921 -3.44293 -3.39976 -3.39972 ETOT 4 -4.5438907336265 -6.007E-06 9.716E-09 4.870E-03 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12398 Average Vxc (hartree)= -0.11602 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37888 -0.12565 -0.12398 -0.12398 Fermi (or HOMO) energy (eV) = -3.37357 Average Vxc (eV)= -3.15707 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.30996 -3.41904 -3.37369 -3.37357 ETOT 5 -4.5438911730575 -4.394E-07 6.437E-10 7.500E-05 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12430 Average Vxc (hartree)= -0.11602 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37912 -0.12597 -0.12430 -0.12430 Fermi (or HOMO) energy (eV) = -3.38247 Average Vxc (eV)= -3.15710 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.31642 -3.42790 -3.38248 -3.38247 ETOT 6 -4.5438911817579 -8.700E-09 1.577E-11 6.237E-06 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12432 Average Vxc (hartree)= -0.11602 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37914 -0.12599 -0.12432 -0.12432 Fermi (or HOMO) energy (eV) = -3.38303 Average Vxc (eV)= -3.15694 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.31704 -3.42843 -3.38304 -3.38303 ETOT 7 -4.5438911826920 -9.341E-10 1.002E-12 1.793E-07 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12432 Average Vxc (hartree)= -0.11601 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37915 -0.12599 -0.12432 -0.12432 Fermi (or HOMO) energy (eV) = -3.38304 Average Vxc (eV)= -3.15688 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.31721 -3.42843 -3.38304 -3.38304 ETOT 8 -4.5438911826964 -4.443E-12 1.666E-14 7.681E-09 prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12432 Average Vxc (hartree)= -0.11601 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37915 -0.12599 -0.12432 -0.12432 Fermi (or HOMO) energy (eV) = -3.38299 Average Vxc (eV)= -3.15687 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.31717 -3.42838 -3.38300 -3.38299 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.09541470E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.09556370E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.09542895E-06 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 8 was not enough SCF cycles to converge; maximum residual= 1.666E-14 exceeds tolwfr= 1.000E-16 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 12.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 12.0000000, ] lattice_lengths: [ 12.00000, 12.00000, 12.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7280000E+03 convergence: {deltae: -4.443E-12, res2: 7.681E-09, residm: 1.666E-14, diffor: null, } etotal : -4.54389118E+00 entropy : 0.00000000E+00 fermie : -1.24322748E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.09541470E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.09556370E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.09542895E-06, ] pressure_GPa: -9.1072E-02 xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sn] 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 0.99146302 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.094E-15; max= 16.663E-15 0.2500 0.2500 0.2500 1 1.66634E-14 kpt; spin; max resid(k); each band: 7.71E-15 1.67E-14 4.12E-15 1.59E-14 reduced coordinates (array xred) for 1 atoms 0.500000000000 0.500000000000 0.500000000000 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 3.17506325154000 3.17506325154000 3.17506325154000 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= 12.000000000000 12.000000000000 12.000000000000 bohr = 6.350126503080 6.350126503080 6.350126503080 angstroms prteigrs : about to open file t31o_EIG Fermi (or HOMO) energy (hartree) = -0.12432 Average Vxc (hartree)= -0.11601 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.37915 -0.12599 -0.12432 -0.12432 Fermi (or HOMO) energy (eV) = -3.38299 Average Vxc (eV)= -3.15687 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -10.31717 -3.42838 -3.38300 -3.38299 Total charge density [el/Bohr^3] ) Maximum= 3.6614E-02 at reduced coord. 0.5111 0.6444 0.5111 )Next maximum= 3.6614E-02 at reduced coord. 0.4889 0.6444 0.5111 ) Minimum= 7.2746E-06 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 7.3211E-06 at reduced coord. 0.0222 0.0000 0.0000 Integrated= 4.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.03585959567633E+00 hartree : 8.70446299542988E-01 xc : -2.22553424543551E+00 Ewald energy : -1.89153165298711E+00 psp_core : 1.01620290935999E-01 local_psp : -2.49431084367663E+00 non_local_psp : 5.95593732475304E-02 total_energy : -4.54389118269640E+00 total_energy_eV : -1.23645567190421E+02 band_energy : -1.00805566787295E+00 ... ===> 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 core charge xc contribution to reduced 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)= 3.09541470E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.09556370E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.09542895E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.1072E-02 GPa] - sigma(1 1)= 9.10702294E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.10746131E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.10706486E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.2000000000E+01 1.2000000000E+01 1.2000000000E+01 Bohr amu 1.18710000E+02 diemac 1.00000000E+00 diemix 3.33333333E-01 ecut 1.40000000E+01 Hartree enunit 2 etotal -4.5438911827E+00 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 intxc 1 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 4 ngfft 45 45 45 nkpt 1 nstep 8 nsym 8 ntypat 1 occ 2.000000 0.666667 0.666667 0.666667 occopt 0 prtvol 10 spgroup 47 strten 3.0954147030E-06 3.0955637001E-06 3.0954289524E-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-16 typat 1 xangst 3.1750632515E+00 3.1750632515E+00 3.1750632515E+00 xcart 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 50.00000 ================================================================================ 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= 1.1 wall= 1.2 ================================================================================ Calculation completed. .Delivered 9 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.1 wall= 1.2