.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_t62-t63/t62.abi - output file -> t62.abo - root for input files -> t62i - root for output files -> t62o DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 10 mpw = 168 nfft = 4096 nkpt = 10 ================================================================================ P This job should need less than 2.586 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 10 mpw = 168 nfft = 4096 nkpt = 10 ================================================================================ P This job should need less than 2.586 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 10 mpw = 168 nfft = 4096 nkpt = 10 ================================================================================ P This job should need less than 2.586 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 10 mpw = 168 nfft = 4096 nkpt = 10 ================================================================================ P This job should need less than 2.586 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.105 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr amu 2.69815390E+01 ecut 1.00000000E+01 Hartree enunit 2 - fftalg 312 getwfk -1 intxc 1 jdtset 1 2 3 4 kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 6.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 6.25000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 kptopt 0 P mkmem 10 natom 1 nband 4 ndtset 4 ngfft 16 16 16 nkpt 10 nline 3 nstep 7 nsym 24 ntypat 1 occ 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 occopt 4 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 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 toldfe 1.00000000E-06 Hartree tsmear1 8.00000000E-02 Hartree tsmear2 8.00000000E-02 Hartree tsmear3 4.00000000E-02 Hartree tsmear4 2.00000000E-02 Hartree typat 1 wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750 0.18750 0.09375 0.03125 0.09375 znucl 13.00000 ================================================================================ 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: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-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)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751 R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751 R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751 Unit cell volume ucvol= 1.0802030E+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= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth - Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996 - 13.00000 3.00000 960528 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4500000 cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165 rrp= 0.5462433; h1p= 1.9160118 - 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= -5.99108991 --- l ekb(1:nproj) --> 0 1.005823 0.184862 1 0.220213 pspatm: atomic psp has been read and splines computed -1.79732697E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.0929877300722 -2.093E+00 2.092E-02 7.905E-01 ETOT 2 -2.0942894950597 -1.302E-03 2.182E-04 1.750E-02 ETOT 3 -2.0942952019896 -5.707E-06 1.337E-05 2.062E-05 ETOT 4 -2.0942952131952 -1.121E-08 6.844E-07 2.169E-07 ETOT 5 -2.0942952132874 -9.212E-11 5.935E-08 3.377E-09 At SCF step 5, etot is converged : for the second time, diff in etot= 9.212E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28848842E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28848842E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28848842E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7800000, 3.7800000, ] - [ 3.7800000, 0.0000000, 3.7800000, ] - [ 3.7800000, 3.7800000, 0.0000000, ] lattice_lengths: [ 5.34573, 5.34573, 5.34573, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0802030E+02 convergence: {deltae: -9.212E-11, res2: 3.377E-09, residm: 5.935E-08, diffor: null, } etotal : -2.09429521E+00 entropy : 0.00000000E+00 fermie : 3.55100289E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.28848842E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28848842E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28848842E-05, ] pressure_GPa: -3.7909E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] 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 0.89938906 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.802E-10; max= 59.348E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.560000000000 7.560000000000 7.560000000000 bohr = 4.000579696940 4.000579696940 4.000579696940 angstroms prteigrs : about to open file t62o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.35510 Average Vxc (hartree)= -0.34676 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07687 0.32083 0.75773 0.75773 occupation numbers for kpt# 1 2.00003 1.57271 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 9.66277 Average Vxc (eV)= -9.43578 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 2.09161 8.73035 20.61896 20.61896 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 : 8.94276183344584E-01 hartree : 4.54089095275089E-03 xc : -8.09637252569118E-01 Ewald energy : -2.72908456792489E+00 psp_core : -1.66387883282358E-01 local_psp : 3.37927112815855E-01 non_local_psp : 3.75787946890841E-01 internal : -2.09257756977233E+00 '-kT*entropy' : -1.71764351502463E-03 total_energy : -2.09429521328736E+00 total_energy_eV : -5.69886709649229E+01 band_energy : 5.62179897135765E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28848842E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28848842E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28848842E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.7909E-01 GPa] - sigma(1 1)= 3.79086318E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.79086318E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.79086318E-01 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: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751 R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751 R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751 Unit cell volume ucvol= 1.0802030E+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= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t62o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.0942952132894 -2.094E+00 7.025E-10 8.058E-12 ETOT 2 -2.0942952132894 -2.887E-14 8.599E-12 3.793E-13 ETOT 3 -2.0942952132894 1.377E-14 5.383E-13 9.642E-16 At SCF step 3, etot is converged : for the second time, diff in etot= 1.377E-14 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28843989E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28843989E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28843989E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7800000, 3.7800000, ] - [ 3.7800000, 0.0000000, 3.7800000, ] - [ 3.7800000, 3.7800000, 0.0000000, ] lattice_lengths: [ 5.34573, 5.34573, 5.34573, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0802030E+02 convergence: {deltae: 1.377E-14, res2: 9.642E-16, residm: 5.383E-13, diffor: null, } etotal : -2.09429521E+00 entropy : 0.00000000E+00 fermie : 3.55100324E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.28843989E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28843989E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28843989E-05, ] pressure_GPa: -3.7907E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] 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 0.89938914 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.734E-15; max= 53.832E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.560000000000 7.560000000000 7.560000000000 bohr = 4.000579696940 4.000579696940 4.000579696940 angstroms prteigrs : about to open file t62o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.35510 Average Vxc (hartree)= -0.34676 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07687 0.32083 0.75773 0.75773 occupation numbers for kpt# 1 2.00003 1.57271 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 9.66277 Average Vxc (eV)= -9.43578 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 2.09161 8.73035 20.61896 20.61896 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 8.94276273816568E-01 hartree : 4.54094549705314E-03 xc : -8.09637295992609E-01 Ewald energy : -2.72908456792489E+00 psp_core : -1.66387883282358E-01 local_psp : 3.37926900976198E-01 non_local_psp : 3.75788041261015E-01 internal : -2.09257758564902E+00 '-kT*entropy' : -1.71762764037463E-03 total_energy : -2.09429521328940E+00 total_energy_eV : -5.69886709649783E+01 band_energy : 5.62179982579728E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.28843989E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28843989E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28843989E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.7907E-01 GPa] - sigma(1 1)= 3.79072040E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.79072040E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.79072040E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. 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)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751 R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751 R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751 Unit cell volume ucvol= 1.0802030E+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= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t62o_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.0931344042460 -2.093E+00 2.009E-10 8.601E-08 ETOT 2 -2.0931344042891 -4.306E-11 8.400E-13 5.236E-09 ETOT 3 -2.0931344042918 -2.728E-12 3.647E-13 2.611E-12 At SCF step 3, etot is converged : for the second time, diff in etot= 2.728E-12 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70554289E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70554289E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70554289E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7800000, 3.7800000, ] - [ 3.7800000, 0.0000000, 3.7800000, ] - [ 3.7800000, 3.7800000, 0.0000000, ] lattice_lengths: [ 5.34573, 5.34573, 5.34573, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0802030E+02 convergence: {deltae: -2.728E-12, res2: 2.611E-12, residm: 3.647E-13, diffor: null, } etotal : -2.09313440E+00 entropy : 0.00000000E+00 fermie : 3.55003332E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.70554289E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.70554289E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.70554289E-05, ] pressure_GPa: -5.0179E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] 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 0.89871200 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 88.377E-15; max= 36.474E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.560000000000 7.560000000000 7.560000000000 bohr = 4.000579696940 4.000579696940 4.000579696940 angstroms prteigrs : about to open file t62o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.35500 Average Vxc (hartree)= -0.34673 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07689 0.32087 0.75777 0.75777 occupation numbers for kpt# 1 2.00000 2.03998 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 9.66013 Average Vxc (eV)= -9.43510 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 2.09241 8.73125 20.62001 20.62001 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 8.94953467378809E-01 hartree : 4.66492366818273E-03 xc : -8.09732435608431E-01 Ewald energy : -2.72908456792489E+00 psp_core : -1.66387883282358E-01 local_psp : 3.38462152376526E-01 non_local_psp : 3.74941877348807E-01 internal : -2.09218246604335E+00 '-kT*entropy' : -9.51938248439838E-04 total_energy : -2.09313440429179E+00 total_energy_eV : -5.69570837457564E+01 band_energy : 5.62669008246719E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70554289E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70554289E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70554289E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.0179E-01 GPa] - sigma(1 1)= 5.01787958E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.01787958E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.01787958E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. 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)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751 R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751 R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751 Unit cell volume ucvol= 1.0802030E+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= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10256 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t62o_DS3_WFK _setup2: Arith. and geom. avg. npw (full set) are 163.313 163.296 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.0926910872873 -2.093E+00 3.834E-11 1.696E-08 ETOT 2 -2.0926910872961 -8.776E-12 1.461E-13 1.029E-09 ETOT 3 -2.0926910872966 -5.236E-13 7.247E-14 4.289E-13 At SCF step 3, etot is converged : for the second time, diff in etot= 5.236E-13 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.53538812E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.53538812E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.53538812E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.7800000, 3.7800000, ] - [ 3.7800000, 0.0000000, 3.7800000, ] - [ 3.7800000, 3.7800000, 0.0000000, ] lattice_lengths: [ 5.34573, 5.34573, 5.34573, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0802030E+02 convergence: {deltae: -5.236E-13, res2: 4.289E-13, residm: 7.247E-14, diffor: null, } etotal : -2.09269109E+00 entropy : 0.00000000E+00 fermie : 3.58478821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.53538812E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.53538812E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.53538812E-05, ] pressure_GPa: -4.5173E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] 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 0.89867620 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.696E-15; max= 72.474E-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= 7.560000000000 7.560000000000 7.560000000000 bohr = 4.000579696940 4.000579696940 4.000579696940 angstroms prteigrs : about to open file t62o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.35848 Average Vxc (hartree)= -0.34672 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07691 0.32088 0.75779 0.75779 occupation numbers for kpt# 1 2.00000 2.05125 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 9.75470 Average Vxc (eV)= -9.43485 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 2.09270 8.73159 20.62043 20.62043 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 8.95593725750310E-01 hartree : 4.71168793738917E-03 xc : -8.09770052857847E-01 Ewald energy : -2.72908456792489E+00 psp_core : -1.66387883282358E-01 local_psp : 3.38446457408490E-01 non_local_psp : 3.74782923309882E-01 internal : -2.09170770965902E+00 '-kT*entropy' : -9.83377637596688E-04 total_energy : -2.09269108729662E+00 total_energy_eV : -5.69450204768291E+01 band_energy : 5.63178654628779E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.53538812E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.53538812E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.53538812E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.5173E-01 GPa] - sigma(1 1)= 4.51726703E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.51726703E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.51726703E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr amu 2.69815390E+01 ecut 1.00000000E+01 Hartree enunit 2 etotal1 -2.0942952133E+00 etotal2 -2.0942952133E+00 etotal3 -2.0931344043E+00 etotal4 -2.0926910873E+00 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 getwfk -1 intxc 1 jdtset 1 2 3 4 kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 6.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 6.25000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 kptopt 0 P mkmem 10 natom 1 nband 4 ndtset 4 ngfft 16 16 16 nkpt 10 nline 3 nstep 7 nsym 24 ntypat 1 occ1 2.000031 1.572710 0.000000 0.000000 2.000030 0.003262 0.000830 0.000055 2.039990 0.585879 0.006728 0.000506 2.042324 2.091234 0.000343 0.000003 2.000001 0.005745 0.000101 0.000000 2.000630 0.772477 0.003501 0.000094 2.119255 1.622150 0.092917 0.004996 2.007070 2.124949 0.000007 0.000000 2.000000 0.000001 0.000000 0.000000 2.000000 0.001323 0.000000 0.000000 occ2 2.000031 1.572710 0.000000 0.000000 2.000030 0.003262 0.000830 0.000055 2.039990 0.585876 0.006729 0.000506 2.042324 2.091234 0.000343 0.000003 2.000001 0.005745 0.000101 0.000000 2.000630 0.772478 0.003501 0.000094 2.119255 1.622151 0.092916 0.004996 2.007070 2.124949 0.000007 0.000000 2.000000 0.000001 0.000000 0.000000 2.000000 0.001323 0.000000 0.000000 occ3 2.000000 2.039975 0.000000 0.000000 2.000000 0.000151 0.000000 0.000000 2.000001 0.370164 0.004127 0.000000 2.000002 2.048279 0.002016 0.000000 2.000000 0.003944 0.000000 0.000000 2.000000 0.700600 0.000000 0.000000 2.000753 2.076148 0.000913 0.000023 2.000000 2.001115 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 occ4 2.000000 2.051254 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 2.000000 0.220061 0.000001 0.000000 2.000000 2.000001 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 2.000000 0.845058 0.000000 0.000000 2.000000 2.035166 0.001202 0.000000 2.000000 2.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 occopt 4 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 spgroup 216 strten1 1.2884884210E-05 1.2884884210E-05 1.2884884210E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.2884398933E-05 1.2884398933E-05 1.2884398933E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 1.7055428916E-05 1.7055428916E-05 1.7055428916E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 1.5353881160E-05 1.5353881160E-05 1.5353881160E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 toldfe 1.00000000E-06 Hartree tsmear1 8.00000000E-02 Hartree tsmear2 8.00000000E-02 Hartree tsmear3 4.00000000E-02 Hartree tsmear4 2.00000000E-02 Hartree typat 1 wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750 0.18750 0.09375 0.03125 0.09375 znucl 13.00000 ================================================================================ 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= 1.2 wall= 1.4 ================================================================================ Calculation completed. .Delivered 18 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.2 wall= 1.4