.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 12h08 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t59/t59.abi - output file -> t59.abo - root for input files -> t59i - root for output files -> t59o DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 10 mffmem = 1 mkmem = 10 mpw = 1167 nfft = 27000 nkpt = 10 ================================================================================ P This job should need less than 11.321 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.783 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 10 mffmem = 1 mkmem = 10 mpw = 1167 nfft = 27000 nkpt = 10 ================================================================================ P This job should need less than 11.321 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.783 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 10 mffmem = 1 mkmem = 10 mpw = 1167 nfft = 27000 nkpt = 10 ================================================================================ P This job should need less than 11.321 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.783 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 10 mffmem = 1 mkmem = 10 mpw = 1167 nfft = 27000 nkpt = 10 ================================================================================ P This job should need less than 12.285 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.783 Mbytes ; DEN or POT disk file : 0.208 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 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr amu 2.80855000E+01 ecut 2.00000000E+01 Hartree - fftalg 312 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 inclvkb1 2 inclvkb2 0 inclvkb3 2 inclvkb4 2 ixc 11 jdtset 1 2 3 4 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.10000000E+01 P mkmem 10 natom 2 nband 10 nbdbuf 2 ndtset 4 ngfft 30 30 30 nkpt 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 8 optdriver3 8 optdriver4 8 prtvol 1 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 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 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 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolwfr 1.00000000E-16 typat 1 1 useylm1 0 useylm2 0 useylm3 0 useylm4 1 wfk_task1 0 wfk_task2 5 wfk_task3 5 wfk_task4 5 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3560165970E+00 1.3560165970E+00 1.3560165970E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5625000000E+00 2.5625000000E+00 2.5625000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1167, } cutoff_energies: {ecut: 20.0, 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: 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)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610 R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610 R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610 Unit cell volume ucvol= 2.6922266E+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= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.05833 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si-GGA.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si-GGA.psp8 - Si ONCVPSP r_core= 1.60 1.72 1.92 - 14.00000 4.00000 150713 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 9.35284323 --- l ekb(1:nproj) --> 0 5.077596 0.840525 1 2.714235 0.601251 2 -10.098774 -0.937313 pspatm: atomic psp has been read and splines computed 1.49645492E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 10 bands with npw= 1155 for ikpt= 1 by node 0 P newkpt: treating 10 bands with npw= 1154 for ikpt= 2 by node 0 P newkpt: treating 10 bands with npw= 1155 for ikpt= 3 by node 0 P newkpt: treating 10 bands with npw= 1146 for ikpt= 4 by node 0 P newkpt: treating 10 bands with npw= 1147 for ikpt= 5 by node 0 P newkpt: treating 10 bands with npw= 1146 for ikpt= 6 by node 0 P newkpt: treating 10 bands with npw= 1146 for ikpt= 7 by node 0 P newkpt: treating 10 bands with npw= 1155 for ikpt= 8 by node 0 P newkpt: treating 10 bands with npw= 1167 for ikpt= 9 by node 0 P newkpt: treating 10 bands with npw= 1155 for ikpt= 10 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1151.156 1151.145 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.4577521613213 -8.458E+00 5.456E-03 6.724E+00 ETOT 2 -8.4632351999902 -5.483E-03 5.240E-06 1.725E-01 ETOT 3 -8.4632754845006 -4.028E-05 1.323E-06 3.408E-03 ETOT 4 -8.4632759177645 -4.333E-07 1.893E-07 1.549E-04 ETOT 5 -8.4632759325593 -1.479E-08 2.067E-09 1.181E-06 ETOT 6 -8.4632759326437 -8.437E-11 1.921E-10 1.188E-08 ETOT 7 -8.4632759326443 -5.862E-13 2.202E-12 3.655E-11 ETOT 8 -8.4632759326444 -7.283E-14 1.913E-13 4.366E-13 ETOT 9 -8.4632759326443 9.592E-14 2.639E-15 1.004E-14 ETOT 10 -8.4632759326442 3.020E-14 2.212E-16 1.228E-16 ETOT 11 -8.4632759326443 -1.243E-14 9.846E-17 2.683E-18 At SCF step 11 max residual= 9.85E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.86375236E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.86375236E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.86375236E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1250000, 5.1250000, ] - [ 5.1250000, 0.0000000, 5.1250000, ] - [ 5.1250000, 5.1250000, 0.0000000, ] lattice_lengths: [ 7.24784, 7.24784, 7.24784, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6922266E+02 convergence: {deltae: -1.243E-14, res2: 2.683E-18, residm: 9.846E-17, diffor: null, } etotal : -8.46327593E+00 entropy : 0.00000000E+00 fermie : 1.50250340E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -7.86375236E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -7.86375236E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -7.86375236E-05, ] pressure_GPa: 2.3136E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -2.69001825E-26, 2.69001825E-26, -2.69001825E-26, ] - [ 2.69001825E-26, -2.69001825E-26, 2.69001825E-26, ] force_length_stats: {min: 4.65924829E-26, max: 4.65924829E-26, mean: 4.65924829E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.78340000 2 2.00000 1.79926224 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 42.028E-18; max= 98.455E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.7573E-25; max dE/dt= 2.7573E-25; 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 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35601659701187 1.35601659701187 1.35601659701187 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.6900183E-26 2.6900183E-26 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= 1.3832629E-24 1.3832629E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.250000000000 10.250000000000 10.250000000000 bohr = 5.424066388047 5.424066388047 5.424066388047 angstroms prteigrs : about to open file t59o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.15025 Average Vxc (hartree)= -0.34196 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 10, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.25235 0.04216 0.11222 0.11508 0.23973 0.29732 0.32521 0.33562 0.43736 0.46230 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 : 3.07896065922579E+00 hartree : 5.46294423333589E-01 xc : -3.09592061506923E+00 Ewald energy : -8.40866036158725E+00 psp_core : 5.55842861955164E-01 local_psp : -2.28763433630331E+00 non_local_psp : 1.14784143580099E+00 total_energy : -8.46327593264426E+00 total_energy_eV : -2.30297450116282E+02 band_energy : -2.05496187313965E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.86375236E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.86375236E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.86375236E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.3136E+00 GPa] - sigma(1 1)= -2.31359543E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.31359543E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.31359543E+00 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: 2, nkpt: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1167, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 8, wfk_task: 5, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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) - Reading GS states from WFK file: t59o_DS1_WFK -------------------------------------------------------------------------------- Computation of velocity matrix elements (DDK) Parameters extracted from the Abinit header: ecut: 20.0 nkpt: 10 mband: 10 nsppol: 1 nspinor: 1 useylm: 0 inclvkb: 0 bmin: 1, bmax: 10 Computing diagonal and off-diagonal matrix elements Between band index bmin: 1, bmax: 10 - Writing EVK file: t59o_DS2_1_EVK.nc for reduced direction: 1 - Writing EVK file: t59o_DS2_2_EVK.nc for reduced direction: 2 - Writing EVK file: t59o_DS2_3_EVK.nc for reduced direction: 3 Writing velocity matrix elements (only diagonal terms, real part) for testing purpose: For spin: 1, ikbz: 1 , kpt: [-1.2500E-01, -2.5000E-01, 0.0000E+00] -4.254455E-02 -1.969922E-01 1.197684E-01 -1.570934E-01 6.659159E-01 -2.544112E-01 2.076581E-01 1.348995E-01 -1.712790E-01 3.028134E-01 1.856965E-01 -2.442549E-01 3.832212E-01 -1.368240E-01 -1.231986E-01 -5.418270E-01 2.878111E-02 2.565230E-01 -4.256546E-01 -1.523850E-01 2.890197E-01 4.964041E-01 -2.998532E-02 -2.332094E-01 -1.042477E-01 -6.718793E-01 3.880637E-01 For spin: 1, ikbz: 2 , kpt: [-1.2500E-01, 5.0000E-01, 0.0000E+00] -5.385749E-02 -1.647663E-01 1.093119E-01 -1.247460E-01 2.405235E-01 -5.788876E-02 4.732830E-01 1.033339E-01 -2.883085E-01 1.983590E-01 -5.289461E-02 -7.273215E-02 3.637153E-02 -1.135862E-02 -1.250645E-02 -4.602855E-01 2.143214E-03 2.290715E-01 -4.536002E-01 1.020083E-01 1.757956E-01 8.358939E-01 -6.641379E-01 -8.587800E-02 -2.995134E-01 1.318200E-01 8.384682E-02 For spin: 1, ikbz: 3 , kpt: [-2.5000E-01, -3.7500E-01, 0.0000E+00] -1.267572E-01 -2.607285E-01 1.937429E-01 7.785411E-02 4.766631E-01 -2.772586E-01 6.062265E-02 3.044585E-01 -1.825407E-01 1.746863E-01 5.388503E-02 -1.142856E-01 3.054280E-01 -1.171690E-01 -9.412949E-02 6.535276E-01 -2.277457E-01 -2.128910E-01 -8.126166E-01 5.278408E-02 3.799167E-01 -6.493232E-01 1.339692E-02 3.179627E-01 -1.235301E-01 -5.251875E-01 3.243591E-01 For spin: 1, ikbz: 4 , kpt: [-1.2500E-01, -3.7500E-01, 1.2500E-01] -6.168150E-02 -2.869407E-01 2.450221E-01 -1.237882E-01 4.620851E-01 -1.711697E-01 1.885649E-01 9.131624E-02 -4.362478E-01 3.095043E-01 1.374165E-01 -2.038093E-01 2.450714E-01 -5.701788E-02 4.527543E-01 -5.603244E-01 1.612555E-01 -1.921279E-01 8.692577E-01 -5.847421E-01 -5.583258E-02 -7.466912E-01 -2.500684E-02 6.540855E-01 -3.131413E-01 -6.060751E-01 -6.977999E-02 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1167, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 8, wfk_task: 5, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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) - Reading GS states from WFK file: t59o_DS1_WFK -------------------------------------------------------------------------------- Computation of velocity matrix elements (DDK) Parameters extracted from the Abinit header: ecut: 20.0 nkpt: 10 mband: 10 nsppol: 1 nspinor: 1 useylm: 0 inclvkb: 2 bmin: 1, bmax: 10 Computing diagonal and off-diagonal matrix elements Between band index bmin: 1, bmax: 10 - Writing EVK file: t59o_DS3_1_EVK.nc for reduced direction: 1 - Writing EVK file: t59o_DS3_2_EVK.nc for reduced direction: 2 - Writing EVK file: t59o_DS3_3_EVK.nc for reduced direction: 3 Writing velocity matrix elements (only diagonal terms, real part) for testing purpose: For spin: 1, ikbz: 1 , kpt: [-1.2500E-01, -2.5000E-01, 0.0000E+00] -4.197996E-02 -1.939764E-01 1.179782E-01 -1.483382E-01 6.337114E-01 -2.426866E-01 1.885157E-01 1.200901E-01 -1.543030E-01 2.871123E-01 1.698259E-01 -2.284690E-01 3.607098E-01 -1.096829E-01 -1.255134E-01 -4.965449E-01 2.611347E-02 2.352158E-01 -3.774145E-01 -1.270641E-01 2.522393E-01 4.648305E-01 -8.667572E-03 -2.280815E-01 -8.690965E-02 -6.085633E-01 3.477366E-01 For spin: 1, ikbz: 2 , kpt: [-1.2500E-01, 5.0000E-01, 0.0000E+00] -5.336618E-02 -1.611075E-01 1.072368E-01 -1.192308E-01 2.324772E-01 -5.662320E-02 4.502009E-01 9.620909E-02 -2.732051E-01 1.812559E-01 -4.968607E-02 -6.578487E-02 3.519256E-02 -1.313895E-02 -1.102680E-02 -4.096792E-01 8.992132E-03 2.003438E-01 -4.147313E-01 9.737569E-02 1.586775E-01 7.696509E-01 -6.009766E-01 -8.433712E-02 -2.891350E-01 9.582187E-02 9.665667E-02 For spin: 1, ikbz: 3 , kpt: [-2.5000E-01, -3.7500E-01, 0.0000E+00] -1.246605E-01 -2.558052E-01 1.902328E-01 7.649527E-02 4.588276E-01 -2.676614E-01 5.648397E-02 2.847207E-01 -1.706024E-01 1.589169E-01 4.750999E-02 -1.032134E-01 2.953670E-01 -9.986883E-02 -9.774905E-02 6.148319E-01 -2.121526E-01 -2.013397E-01 -7.361903E-01 6.444962E-02 3.358707E-01 -5.835976E-01 2.656325E-02 2.785168E-01 -1.332637E-01 -4.890910E-01 3.111776E-01 For spin: 1, ikbz: 4 , kpt: [-1.2500E-01, -3.7500E-01, 1.2500E-01] -6.085505E-02 -2.809951E-01 2.402480E-01 -1.178918E-01 4.455648E-01 -1.662854E-01 1.796184E-01 8.578963E-02 -4.144484E-01 2.889380E-01 1.264801E-01 -1.879676E-01 2.340605E-01 -4.948531E-02 4.162617E-01 -5.120245E-01 1.624028E-01 -1.933783E-01 8.095098E-01 -5.438168E-01 -4.933272E-02 -6.803134E-01 -1.170834E-02 5.847259E-01 -2.995406E-01 -5.524777E-01 -5.952279E-02 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 10, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1167, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 8, wfk_task: 5, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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) - Reading GS states from WFK file: t59o_DS1_WFK --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si-GGA.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si-GGA.psp8 - Si ONCVPSP r_core= 1.60 1.72 1.92 - 14.00000 4.00000 150713 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 9.35284323 --- l ekb(1:nproj) --> 0 5.077596 0.840525 1 2.714235 0.601251 2 -10.098774 -0.937313 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- Computation of velocity matrix elements (DDK) Parameters extracted from the Abinit header: ecut: 20.0 nkpt: 10 mband: 10 nsppol: 1 nspinor: 1 useylm: 1 inclvkb: 2 bmin: 1, bmax: 10 Computing diagonal and off-diagonal matrix elements Between band index bmin: 1, bmax: 10 - Writing EVK file: t59o_DS4_1_EVK.nc for reduced direction: 1 - Writing EVK file: t59o_DS4_2_EVK.nc for reduced direction: 2 - Writing EVK file: t59o_DS4_3_EVK.nc for reduced direction: 3 Writing velocity matrix elements (only diagonal terms, real part) for testing purpose: For spin: 1, ikbz: 1 , kpt: [-1.2500E-01, -2.5000E-01, 0.0000E+00] -4.197996E-02 -1.939764E-01 1.179782E-01 -1.483382E-01 6.337114E-01 -2.426866E-01 1.885157E-01 1.200901E-01 -1.543030E-01 2.871123E-01 1.698259E-01 -2.284690E-01 3.607098E-01 -1.096829E-01 -1.255134E-01 -4.965449E-01 2.611347E-02 2.352158E-01 -3.774145E-01 -1.270641E-01 2.522393E-01 4.648305E-01 -8.667572E-03 -2.280815E-01 -8.690965E-02 -6.085633E-01 3.477366E-01 For spin: 1, ikbz: 2 , kpt: [-1.2500E-01, 5.0000E-01, 0.0000E+00] -5.336618E-02 -1.611075E-01 1.072368E-01 -1.192308E-01 2.324772E-01 -5.662320E-02 4.502009E-01 9.620909E-02 -2.732051E-01 1.812559E-01 -4.968607E-02 -6.578487E-02 3.519256E-02 -1.313895E-02 -1.102680E-02 -4.096792E-01 8.992132E-03 2.003438E-01 -4.147313E-01 9.737569E-02 1.586775E-01 7.696509E-01 -6.009766E-01 -8.433712E-02 -2.891350E-01 9.582187E-02 9.665667E-02 For spin: 1, ikbz: 3 , kpt: [-2.5000E-01, -3.7500E-01, 0.0000E+00] -1.246605E-01 -2.558052E-01 1.902328E-01 7.649527E-02 4.588276E-01 -2.676614E-01 5.648397E-02 2.847207E-01 -1.706024E-01 1.589169E-01 4.750999E-02 -1.032134E-01 2.953670E-01 -9.986883E-02 -9.774905E-02 6.148319E-01 -2.121526E-01 -2.013397E-01 -7.361903E-01 6.444962E-02 3.358707E-01 -5.835976E-01 2.656325E-02 2.785168E-01 -1.332637E-01 -4.890910E-01 3.111776E-01 For spin: 1, ikbz: 4 , kpt: [-1.2500E-01, -3.7500E-01, 1.2500E-01] -6.085505E-02 -2.809951E-01 2.402480E-01 -1.178918E-01 4.455648E-01 -1.662854E-01 1.796184E-01 8.578963E-02 -4.144484E-01 2.889380E-01 1.264801E-01 -1.879676E-01 2.340605E-01 -4.948531E-02 4.162617E-01 -5.120245E-01 1.624028E-01 -1.933783E-01 8.095098E-01 -5.438168E-01 -4.933272E-02 -6.803134E-01 -1.170834E-02 5.847259E-01 -2.995406E-01 -5.524777E-01 -5.952279E-02 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr amu 2.80855000E+01 ecut 2.00000000E+01 Hartree etotal1 -8.4632759326E+00 etotal2 0.0000000000E+00 etotal3 0.0000000000E+00 etotal4 0.0000000000E+00 fcart1 -2.6900182522E-26 2.6900182522E-26 -2.6900182522E-26 2.6900182522E-26 -2.6900182522E-26 2.6900182522E-26 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 inclvkb1 2 inclvkb2 0 inclvkb3 2 inclvkb4 2 ixc 11 jdtset 1 2 3 4 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.10000000E+01 P mkmem 10 natom 2 nband 10 nbdbuf 2 ndtset 4 ngfft 30 30 30 nkpt 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 8 optdriver3 8 optdriver4 8 prtvol 1 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 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 227 strten1 -7.8637523617E-05 -7.8637523617E-05 -7.8637523617E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 tolwfr 1.00000000E-16 typat 1 1 useylm1 0 useylm2 0 useylm3 0 useylm4 1 wfk_task1 0 wfk_task2 5 wfk_task3 5 wfk_task4 5 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3560165970E+00 1.3560165970E+00 1.3560165970E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5625000000E+00 2.5625000000E+00 2.5625000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - 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] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [3] 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. 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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: - - [5] 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= 7.1 wall= 7.4 ================================================================================ Calculation completed. .Delivered 3 WARNINGs and 5 COMMENTs to log file. +Overall time at end (sec) : cpu= 7.1 wall= 7.4