.Version 9.10.2 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 : Thu 20 Jul 2023. - ( at 09h44 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/tests/TestBot_MPI1/v6_t33/t33.abi - output file -> t33.abo - root for input files -> t33i - root for output files -> t33o DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3668 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 20.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.058 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3668 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 20.052 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.058 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3668 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 33.292 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.114 Mbytes ; DEN or POT disk file : 0.979 Mbytes. ================================================================================ DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 1 mffmem = 1 mkmem = 1 mpw = 3668 nfft = 64000 nkpt = 1 ================================================================================ P This job should need less than 33.292 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.114 Mbytes ; DEN or POT disk file : 0.979 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 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr amu 1.00794000E+00 bs_loband1 0 bs_loband2 0 bs_loband3 0 0 bs_loband4 0 0 ecut 5.00000000E+01 Hartree - fftalg 312 ixc1 33 ixc2 34 ixc3 33 ixc4 34 jdtset 1 2 3 4 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband1 1 nband2 1 nband3 1 nband4 1 ndtset 4 ngfft 40 40 40 nkpt 1 nspden1 1 nspden2 1 nspden3 2 nspden4 2 nsppol1 1 nsppol2 1 nsppol3 2 nsppol4 2 nstep 50 nsym 48 ntypat 1 occ1 1.000000 occ2 1.000000 occ3 1.000000 0.000000 occ4 1.000000 0.000000 optstress 0 prtden 0 prtkden 1 prtwf 0 spgroup 221 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 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 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 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 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 toldfe 1.00000000E-10 Hartree typat 1 usekden 1 znucl 1.00000 ================================================================================ 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3668, } cutoff_energies: {ecut: 50.0, 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: Meta-GGA fake3 - ixc=33 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000 R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000 R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667 Unit cell volume ucvol= 2.1600000E+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= 40 40 40 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09440 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/tests/Psps_for_tests/01h.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/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) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3668.000 3668.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.44930356617566 -4.493E-01 9.331E-05 2.577E+01 ETOT 2 -0.44958178869618 -2.782E-04 1.158E-10 4.442E+00 ETOT 3 -0.44966955436834 -8.777E-05 3.148E-07 2.570E-01 ETOT 4 -0.44967545559118 -5.901E-06 9.336E-09 3.344E-03 ETOT 5 -0.44967547125981 -1.567E-08 4.679E-11 3.709E-06 ETOT 6 -0.44967547131937 -5.956E-11 1.165E-12 5.472E-08 ETOT 7 -0.44967547131956 -1.816E-13 2.387E-15 1.318E-10 At SCF step 7, etot is converged : for the second time, diff in etot= 1.816E-13 < toldfe= 1.000E-10 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 6.7463E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 7.3197E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.0860E-01 -------------------------------------------------------------------------------- --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 6.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.0000000, ] lattice_lengths: [ 6.00000, 6.00000, 6.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1600000E+02 convergence: {deltae: -1.816E-13, res2: 1.318E-10, residm: 2.387E-15, diffor: null, } etotal : -4.49675471E-01 entropy : 0.00000000E+00 fermie : -2.07625734E-01 cartesian_stress_tensor: null pressure_GPa: null 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.67766680 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 23.865E-16; max= 23.865E-16 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= 6.000000000000 6.000000000000 6.000000000000 bohr = 3.175063251540 3.175063251540 3.175063251540 angstroms prteigrs : about to open file t33o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.20763 Average Vxc (hartree)= -0.16762 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.20763 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 4.08598150264220E-01 hartree : 7.70545031149984E-02 xc : -2.33181055046844E-01 Ewald energy : -2.36441456623389E-01 psp_core : 7.27220521664304E-07 local_psp : -4.65706340249064E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.49675471319556E-01 total_energy_eV : -1.22362918625029E+01 band_energy : -2.07625733673120E-01 ... ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3668, } cutoff_energies: {ecut: 50.0, 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: Meta-GGA fake4 - ixc=34 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000 R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000 R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667 Unit cell volume ucvol= 2.1600000E+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= 40 40 40 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09440 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/tests/Psps_for_tests/01h.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/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 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3668.000 3668.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.44935934318101 -4.494E-01 9.812E-05 2.518E+01 ETOT 2 -0.44960418756432 -2.448E-04 1.449E-10 4.284E+00 ETOT 3 -0.44968628861978 -8.210E-05 3.472E-07 2.494E-01 ETOT 4 -0.44969189355786 -5.605E-06 9.675E-09 3.071E-03 ETOT 5 -0.44969190561680 -1.206E-08 7.416E-11 3.847E-06 ETOT 6 -0.44969190562880 -1.200E-11 4.938E-14 4.567E-08 ETOT 7 -0.44969190562906 -2.602E-13 5.467E-16 1.857E-10 At SCF step 7, etot is converged : for the second time, diff in etot= 2.602E-13 < toldfe= 1.000E-10 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 6.7458E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 7.3213E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.0855E-01 -------------------------------------------------------------------------------- --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 6.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.0000000, ] lattice_lengths: [ 6.00000, 6.00000, 6.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1600000E+02 convergence: {deltae: -2.602E-13, res2: 1.857E-10, residm: 5.467E-16, diffor: null, } etotal : -4.49691906E-01 entropy : 0.00000000E+00 fermie : -2.07670267E-01 cartesian_stress_tensor: null pressure_GPa: null 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 density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.67760925 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 54.668E-17; max= 54.668E-17 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= 6.000000000000 6.000000000000 6.000000000000 bohr = 3.175063251540 3.175063251540 3.175063251540 angstroms prteigrs : about to open file t33o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.20767 Average Vxc (hartree)= -0.16777 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.20767 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 4.08547624780343E-01 hartree : 7.70382022671886E-02 xc : -2.33182915994811E-01 Ewald energy : -2.36441456623389E-01 psp_core : 7.27220521664304E-07 local_psp : -4.65654087278912E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.49691905629059E-01 total_energy_eV : -1.22367390628072E+01 band_energy : -2.07670266561365E-01 ... ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3668, } cutoff_energies: {ecut: 50.0, 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: Meta-GGA fake3 - ixc=33 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000 R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000 R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667 Unit cell volume ucvol= 2.1600000E+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= 40 40 40 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09440 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/tests/Psps_for_tests/01h.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/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 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3668.000 3668.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48102908244408 -4.810E-01 9.331E-05 2.232E+02 ETOT 2 -0.48229000743437 -1.261E-03 5.967E-10 4.629E+01 ETOT 3 -0.48229575354115 -5.746E-06 3.676E-05 6.225E-01 ETOT 4 -0.48230276211279 -7.009E-06 1.720E-07 3.842E-02 ETOT 5 -0.48230278232310 -2.021E-08 8.566E-09 1.594E-04 ETOT 6 -0.48230278264980 -3.267E-10 2.124E-10 5.597E-06 ETOT 7 -0.48230278269440 -4.459E-11 1.860E-12 3.863E-07 ETOT 8 -0.48230278270281 -8.419E-12 1.469E-14 2.691E-09 At SCF step 8, etot is converged : for the second time, diff in etot= 8.419E-12 < toldfe= 1.000E-10 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 7.7205E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5137E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5026E-01 Spin up density [Ha/Bohr^3] ) Maximum= 7.7205E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5137E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5026E-01 Spin down density [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9750 0.9750 0.9750 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 Magnetization (spin up - spin down) [Ha/Bohr^3] ) Maximum= 7.7205E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5137E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5026E-01 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9750 0.9750 0.9750 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------- --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 6.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.0000000, ] lattice_lengths: [ 6.00000, 6.00000, 6.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1600000E+02 convergence: {deltae: -8.419E-12, res2: 2.691E-09, residm: 1.469E-14, diffor: null, } etotal : -4.82302783E-01 entropy : 0.00000000E+00 fermie : -2.46234391E-01 cartesian_stress_tensor: null pressure_GPa: null 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 0.712986 0.000000 0.712986 0.712986 --------------------------------------------------------------------- Sum: 0.712986 0.000000 0.712986 0.712986 Total magnetization (from the atomic spheres): 0.712986 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.093E-15; max= 14.692E-15 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= 6.000000000000 6.000000000000 6.000000000000 bohr = 3.175063251540 3.175063251540 3.175063251540 angstroms prteigrs : about to open file t33o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.24623 Average Vxc (hartree)= -0.14452 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) -0.24623 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) -0.07068 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 4.50263299915500E-01 hartree : 8.89909319194636E-02 xc : -2.77557049325048E-01 Ewald energy : -2.36441456623389E-01 psp_core : 7.27220521664304E-07 local_psp : -5.07559235809862E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.82302782702814E-01 total_energy_eV : -1.31241261568724E+01 band_energy : -2.46234390795149E-01 ... ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3668, } cutoff_energies: {ecut: 50.0, 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: Meta-GGA fake4 - ixc=34 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000 R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000 R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667 Unit cell volume ucvol= 2.1600000E+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= 40 40 40 ecut(hartree)= 50.000 => boxcut(ratio)= 2.09440 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/tests/Psps_for_tests/01h.bare - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/torrent_quickfix-release/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 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 3668.000 3668.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.48109635041399 -4.811E-01 9.812E-05 2.209E+02 ETOT 2 -0.48230469672966 -1.208E-03 6.871E-10 4.556E+01 ETOT 3 -0.48231049746288 -5.801E-06 3.761E-05 6.263E-01 ETOT 4 -0.48231635536483 -5.858E-06 1.477E-07 3.785E-02 ETOT 5 -0.48231638153385 -2.617E-08 7.374E-09 1.461E-04 ETOT 6 -0.48231638182071 -2.869E-10 1.323E-10 5.334E-06 ETOT 7 -0.48231638186578 -4.507E-11 1.042E-12 3.574E-07 ETOT 8 -0.48231638187354 -7.755E-12 1.947E-14 2.728E-09 At SCF step 8, etot is converged : for the second time, diff in etot= 7.755E-12 < toldfe= 1.000E-10 Result for kinetic energy density : -------------------------------------------------------------------------------- Total kinetic energy density [Ha/Bohr^3] ) Maximum= 7.7200E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5152E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5021E-01 Spin up density [Ha/Bohr^3] ) Maximum= 7.7200E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5152E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5021E-01 Spin down density [Ha/Bohr^3] ) Maximum= 0.0000E+00 at reduced coord. 0.9750 0.9750 0.9750 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 Integrated= 0.0000E+00 Magnetization (spin up - spin down) [Ha/Bohr^3] ) Maximum= 7.7200E-02 at reduced coord. 0.9500 0.9750 0.9750 ) Minimum= 5.5152E-05 at reduced coord. 0.5000 0.5000 0.5000 Integrated= 4.5021E-01 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 1.0000E+00 at reduced coord. 0.9750 0.9750 0.9750 ) Minimum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 -------------------------------------------------------------------------------- --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 6.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.0000000, ] lattice_lengths: [ 6.00000, 6.00000, 6.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1600000E+02 convergence: {deltae: -7.755E-12, res2: 2.728E-09, residm: 1.947E-14, diffor: null, } etotal : -4.82316382E-01 entropy : 0.00000000E+00 fermie : -2.46272413E-01 cartesian_stress_tensor: null pressure_GPa: null 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 0.712933 0.000000 0.712933 0.712933 --------------------------------------------------------------------- Sum: 0.712933 0.000000 0.712933 0.712933 Total magnetization (from the atomic spheres): 0.712933 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 16.506E-15; max= 19.472E-15 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= 6.000000000000 6.000000000000 6.000000000000 bohr = 3.175063251540 3.175063251540 3.175063251540 angstroms prteigrs : about to open file t33o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.24627 Average Vxc (hartree)= -0.14469 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) -0.24627 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) -0.07076 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 4.50211962819033E-01 hartree : 8.89743420986070E-02 xc : -2.77553201611615E-01 Ewald energy : -2.36441456623389E-01 psp_core : 7.27220521664304E-07 local_psp : -5.07508755776698E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.82316381873540E-01 total_energy_eV : -1.31244962091272E+01 band_energy : -2.46272413050379E-01 ... == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr amu 1.00794000E+00 bs_loband1 0 bs_loband2 0 bs_loband3 0 0 bs_loband4 0 0 ecut 5.00000000E+01 Hartree etotal1 -4.4967547132E-01 etotal2 -4.4969190563E-01 etotal3 -4.8230278270E-01 etotal4 -4.8231638187E-01 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ixc1 33 ixc2 34 ixc3 33 ixc4 34 jdtset 1 2 3 4 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband1 1 nband2 1 nband3 1 nband4 1 ndtset 4 ngfft 40 40 40 nkpt 1 nspden1 1 nspden2 1 nspden3 2 nspden4 2 nsppol1 1 nsppol2 1 nsppol3 2 nsppol4 2 nstep 50 nsym 48 ntypat 1 occ1 1.000000 occ2 1.000000 occ3 1.000000 0.000000 occ4 1.000000 0.000000 optstress 0 prtden 0 prtkden 1 prtwf 0 spgroup 221 strten1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 strten2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 strten3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 strten4 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 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 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 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 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 toldfe 1.00000000E-10 Hartree typat 1 usekden 1 znucl 1.00000 ================================================================================ - 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= 5.0 wall= 5.1 ================================================================================ Calculation completed. .Delivered 34 WARNINGs and 17 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.0 wall= 5.1