.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 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t24/t24.abi - output file -> t24.abo - root for input files -> t24i - root for output files -> t24o DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 392 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 6.059 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 392 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 6.059 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 392 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 6.059 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 4 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 392 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 6.059 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.008 Mbytes ; DEN or POT disk file : 0.143 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 1.5000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 1.00794000E+00 chksymtnons 3 chrgat1 0.00000000E+00 0.00000000E+00 chrgat2 5.00000000E-01 0.00000000E+00 chrgat3 0.00000000E+00 0.00000000E+00 chrgat4 -1.00000000E-01 1.00000000E-01 constraint_kind1 0 0 constraint_kind2 10 0 constraint_kind3 10 10 constraint_kind4 10 10 ecut 5.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 istwfk 2 jdtset 1 2 3 4 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+04 magcon_lambda 2.0000000000E+00 P mkmem 1 natom 2 nband 1 ndtset 4 ngfft 32 24 24 nkpt 1 nstep 20 nsym 8 ntypat 2 occ 2.000000 ratsm1 0.00000000E+00 Bohr ratsm2 5.00000000E-02 Bohr ratsm3 5.00000000E-02 Bohr ratsm4 5.00000000E-02 Bohr ratsph1 2.00000000E+00 2.00000000E+00 Bohr ratsph2 1.00000000E+00 1.00000000E+00 Bohr ratsph3 2.00000000E+00 2.00000000E+00 Bohr ratsph4 2.00000000E+00 2.00000000E+00 Bohr spgroup 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 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 tolwfr 1.00000000E-14 typat 1 2 xangst -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 xred -7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 392, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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: 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0512558885734 -1.051E+00 1.220E-06 3.843E+00 ETOT 2 -1.0515168559323 -2.610E-04 1.959E-10 1.466E+00 ETOT 3 -1.0516014345279 -8.458E-05 1.217E-07 6.782E-01 ETOT 4 -1.0516034714944 -2.037E-06 3.194E-08 3.224E-01 ETOT 5 -1.0516063411288 -2.870E-06 7.989E-10 1.069E-01 ETOT 6 -1.0516081388253 -1.798E-06 1.085E-09 1.579E-02 ETOT 7 -1.0516084935343 -3.547E-07 6.239E-10 1.070E-03 ETOT 8 -1.0516085161934 -2.266E-08 1.472E-10 1.479E-04 ETOT 9 -1.0516085230492 -6.856E-09 2.314E-11 1.938E-05 ETOT 10 -1.0516085237437 -6.945E-10 1.687E-12 1.381E-06 ETOT 11 -1.0516085238357 -9.199E-11 4.462E-13 2.840E-07 ETOT 12 -1.0516085238871 -5.145E-11 1.264E-13 1.154E-08 ETOT 13 -1.0516085238875 -3.524E-13 7.659E-15 7.065E-10 At SCF step 13 max residual= 7.66E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05937572E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.19897381E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.19897381E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -3.524E-13, res2: 7.065E-10, residm: 7.659E-15, diffor: null, } etotal : -1.05160852E+00 entropy : 0.00000000E+00 fermie : -3.09021368E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.05937572E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.19897381E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.19897381E-05, ] pressure_GPa: -1.4702E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.45707274E-02, -0.00000000E+00, -0.00000000E+00, ] - [ -7.45707274E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.45707274E-02, max: 7.45707274E-02, mean: 7.45707274E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.02522810 2 2.00000 1.02522830 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 76.595E-16; max= 76.595E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 6.4580E-01; max dE/dt= 1.1186E+00; dE/dt below (all hartree) 1 -1.118561288233 0.000000000000 0.000000000000 2 1.118560534364 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.07457072741993 -0.00000000000000 -0.00000000000000 2 -0.07457072741993 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.3053430E-02 7.4570727E-02 2.513E-08 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 3.83458065767756 -0.00000000000000 -0.00000000000000 2 -3.83458065767756 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.2138962E+00 3.8345807E+00 1.292E-06 0.000E+00 0.000E+00 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t24o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.30902 Average Vxc (hartree)= -0.06436 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.30902 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 7.10305710798944E-01 hartree : 5.83419557968231E-01 xc : -5.33007435546153E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.80014007749602E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.05160852388747E+00 total_energy_eV : -2.86157232139498E+01 band_energy : -6.18042736203411E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05937572E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.19897381E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.19897381E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4702E+00 GPa] - sigma(1 1)= 3.11679044E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.46960322E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.46960322E-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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 392, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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: 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0558650481109 -1.056E+00 1.220E-06 1.024E+01 ETOT 2 -0.99269439870247 6.317E-02 2.401E-08 6.112E+00 ETOT 3 -0.99165935942918 1.035E-03 1.500E-06 2.417E+00 ETOT 4 -0.99146534714833 1.940E-04 2.942E-06 1.742E+00 ETOT 5 -0.99169601642596 -2.307E-04 7.331E-07 6.796E-01 ETOT 6 -0.99162208338867 7.393E-05 1.658E-07 4.813E-01 ETOT 7 -0.99164118489829 -1.910E-05 1.264E-08 9.753E-02 ETOT 8 -0.99164381142140 -2.627E-06 3.272E-09 2.039E-02 ETOT 9 -0.99164353793540 2.735E-07 4.797E-10 7.726E-04 ETOT 10 -0.99164352016298 1.777E-08 1.379E-10 8.406E-05 ETOT 11 -0.99164352549648 -5.333E-09 8.914E-12 9.122E-06 ETOT 12 -0.99164352485989 6.366E-10 1.010E-12 3.063E-06 ETOT 13 -0.99164352467660 1.833E-10 1.047E-13 1.478E-06 ETOT 14 -0.99164352455232 1.243E-10 7.667E-14 6.248E-07 ETOT 15 -0.99164352452763 2.469E-11 1.290E-14 2.078E-07 ETOT 16 -0.99164352450566 2.197E-11 4.064E-14 4.115E-08 ETOT 17 -0.99164352450610 -4.363E-13 5.111E-15 3.954E-09 At SCF step 17 max residual= 5.11E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.75582064E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.25425127E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.25425127E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -4.363E-13, res2: 3.954E-09, residm: 5.111E-15, diffor: null, } etotal : -9.91643525E-01 entropy : 0.00000000E+00 fermie : -3.72397418E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.75582064E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.25425127E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.25425127E-04, ] pressure_GPa: -7.1241E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.08046169E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 2.08046169E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.08046169E-01, max: 2.08046169E-01, mean: 2.08046169E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Integrated_density Atomic charge 1 1.00000 0.50000015 0.49999985 2 1.00000 0.23584839 0.76415161 Gradient with respect to target (=torque) : ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Torque 1 1.00000 -0.58356220 2 1.00000 -0.00000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.110E-16; max= 51.110E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 3.5060E+00; max dE/dt= 8.3301E+00; dE/dt below (all hartree) 1 8.330114670189 0.000000000000 0.000000000000 2 2.088729614963 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.20804616850752 -0.00000000000000 -0.00000000000000 2 0.20804616850752 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2011551E-01 2.0804617E-01 -3.473E-01 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -10.69816322389376 -0.00000000000000 -0.00000000000000 2 10.69816322389376 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.1765874E+00 1.0698163E+01 -1.786E+01 0.000E+00 0.000E+00 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t24o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.37240 Average Vxc (hartree)= -0.05452 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37240 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 9.33609226001380E-01 hartree : 7.08492021305464E-01 xc : -5.96690670095258E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -2.02486773429732E+00 non_local_psp : 0.00000000000000E+00 total_energy : -9.91643524506098E-01 total_energy_eV : -2.69839925976188E+01 band_energy : -7.44794836151461E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.75582064E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.25425127E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.25425127E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.1241E+00 GPa] - sigma(1 1)= 8.10790288E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.63223511E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.63223511E+00 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 392, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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: 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0508255448650 -1.051E+00 1.220E-06 1.134E+01 ETOT 2 -1.0520932223422 -1.268E-03 1.362E-09 3.488E+00 ETOT 3 -1.0512317017680 8.615E-04 5.702E-07 1.065E+00 ETOT 4 -1.0512960451160 -6.434E-05 3.762E-07 8.822E-01 ETOT 5 -1.0512309423715 6.510E-05 2.179E-07 4.406E-01 ETOT 6 -1.0512682315133 -3.729E-05 5.054E-08 2.419E-01 ETOT 7 -1.0512299885019 3.824E-05 8.056E-09 8.008E-02 ETOT 8 -1.0512294849471 5.036E-07 2.043E-09 1.008E-02 ETOT 9 -1.0512295111636 -2.622E-08 1.828E-09 1.649E-03 ETOT 10 -1.0512294210032 9.016E-08 5.465E-11 1.617E-04 ETOT 11 -1.0512294369363 -1.593E-08 2.937E-11 5.259E-05 ETOT 12 -1.0512294229395 1.400E-08 1.848E-11 2.102E-06 ETOT 13 -1.0512294227708 1.687E-10 7.709E-13 2.605E-07 ETOT 14 -1.0512294228136 -4.287E-11 2.730E-13 1.368E-07 ETOT 15 -1.0512294227658 4.784E-11 2.160E-14 4.185E-09 ETOT 16 -1.0512294227661 -2.927E-13 6.417E-15 5.040E-10 At SCF step 16 max residual= 6.42E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.29780407E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.49741875E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.49741875E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: -2.927E-13, res2: 5.040E-10, residm: 6.417E-15, diffor: null, } etotal : -1.05122942E+00 entropy : 0.00000000E+00 fermie : -2.95701110E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.29780407E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.49741875E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.49741875E-05, ] pressure_GPa: -1.4017E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 6.05150770E-02, -0.00000000E+00, -0.00000000E+00, ] - [ -6.05150770E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 6.05150770E-02, max: 6.05150770E-02, mean: 6.05150770E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Integrated_density Atomic charge 1 2.00000 1.00000000 -0.00000000 2 2.00000 0.99999960 0.00000040 Gradient with respect to target (=torque) : ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Torque 1 2.00000 0.02002149 2 2.00000 0.02002186 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 64.167E-16; max= 64.167E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 5.2408E-01; max dE/dt= 9.0773E-01; dE/dt below (all hartree) 1 -0.907727262524 0.000000000000 0.000000000000 2 0.907725048898 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.06051507704740 -0.00000000000000 -0.00000000000000 2 -0.06051507704740 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.4938396E-02 6.0515077E-02 7.379E-08 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 3.11181011601380 -0.00000000000000 -0.00000000000000 2 -3.11181011601380 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.7966044E+00 3.1118101E+00 3.794E-06 0.000E+00 0.000E+00 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t24o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.29570 Average Vxc (hartree)= -0.06640 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.29570 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 6.88933151932198E-01 hartree : 5.67076459349750E-01 xc : -5.24788112041682E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.77026463451687E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.05122942276609E+00 total_energy_eV : -2.86054073478143E+01 band_energy : -5.91402219566308E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.29780407E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.49741875E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.49741875E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4017E+00 GPa] - sigma(1 1)= 2.73550794E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.34765839E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.34765839E-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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 392, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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: 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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.5000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 24 24 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11938 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 783.000 783.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0507712481539 -1.051E+00 1.220E-06 3.540E+01 ETOT 2 -1.0658426892283 -1.507E-02 2.891E-08 1.026E+02 ETOT 3 -1.0437743387416 2.207E-02 4.684E-05 3.344E+00 ETOT 4 -1.0431489279393 6.254E-04 1.374E-06 1.188E+00 ETOT 5 -1.0431545294448 -5.602E-06 2.365E-08 6.307E-01 ETOT 6 -1.0431944377406 -3.991E-05 3.462E-08 3.098E-01 ETOT 7 -1.0431650715829 2.937E-05 5.157E-08 8.747E-02 ETOT 8 -1.0431641093565 9.622E-07 1.357E-08 7.009E-03 ETOT 9 -1.0431641549162 -4.556E-08 1.333E-10 1.130E-03 ETOT 10 -1.0431641725185 -1.760E-08 1.595E-11 1.717E-04 ETOT 11 -1.0431641848989 -1.238E-08 5.229E-11 3.550E-05 ETOT 12 -1.0431641766587 8.240E-09 1.117E-11 2.550E-06 ETOT 13 -1.0431641765671 9.159E-11 6.799E-13 5.515E-07 ETOT 14 -1.0431641765625 4.640E-12 1.154E-13 2.564E-07 ETOT 15 -1.0431641765708 -8.286E-12 3.479E-14 1.265E-07 ETOT 16 -1.0431641765706 1.388E-13 1.293E-14 4.769E-08 ETOT 17 -1.0431641765697 9.566E-13 5.468E-15 6.881E-09 At SCF step 17 max residual= 5.47E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.69914044E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.29885842E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.29885842E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 15.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 15.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.5000000E+03 convergence: {deltae: 9.566E-13, res2: 6.881E-09, residm: 5.468E-15, diffor: null, } etotal : -1.04316418E+00 entropy : 0.00000000E+00 fermie : -2.96321234E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 8.69914044E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.29885842E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.29885842E-05, ] pressure_GPa: -1.3040E+00 xred : - [ -7.3333E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.3333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 5.66186893E-02, -0.00000000E+00, -0.00000000E+00, ] - [ -5.66186893E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.66186893E-02, max: 5.66186893E-02, mean: 5.66186893E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Integrated_density Atomic charge 1 2.00000 1.09999995 -0.09999995 2 2.00000 0.90000016 0.09999984 Gradient with respect to target (=torque) : ------------------------------------------------ Radius=ratsph(iatom), smearing ratsm= 0.0500. Atom Sphere_radius Torque 1 2.00000 -0.06028221 2 2.00000 0.10136527 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 54.683E-16; max= 54.683E-16 reduced coordinates (array xred) for 2 atoms -0.073333333333 0.000000000000 0.000000000000 0.073333333333 0.000000000000 0.000000000000 rms dE/dt= 5.0588E-01; max dE/dt= 1.0648E+00; dE/dt below (all hartree) 1 -0.633747914283 0.000000000000 0.000000000000 2 1.064812764288 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.58209492944900 0.00000000000000 0.00000000000000 2 0.58209492944900 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.05661868928570 -0.00000000000000 -0.00000000000000 2 -0.05661868928570 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.2688816E-02 5.6618689E-02 -1.437E-02 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 2.91144981831022 -0.00000000000000 -0.00000000000000 2 -2.91144981831022 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6809263E+00 2.9114498E+00 -7.389E-01 0.000E+00 0.000E+00 e/A length scales= 15.000000000000 10.000000000000 10.000000000000 bohr = 7.937658128850 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t24o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.29632 Average Vxc (hartree)= -0.06610 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.29632 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 6.94343984160870E-01 hartree : 5.73755348504773E-01 xc : -5.27519397528249E-01 Ewald energy : -1.22982450254038E-02 psp_core : 1.11965412936769E-04 local_psp : -1.77155785111315E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.04316417656966E+00 total_energy_eV : -2.83859408376380E+01 band_energy : -5.92642468338649E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.69914044E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.29885842E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.29885842E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3040E+00 GPa] - sigma(1 1)= 2.55937505E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.76347385E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.76347385E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.5000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 1.00794000E+00 chksymtnons 3 chrgat1 0.00000000E+00 0.00000000E+00 chrgat2 5.00000000E-01 0.00000000E+00 chrgat3 0.00000000E+00 0.00000000E+00 chrgat4 -1.00000000E-01 1.00000000E-01 constraint_kind1 0 0 constraint_kind2 10 0 constraint_kind3 10 10 constraint_kind4 10 10 ecut 5.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -1.0516085239E+00 etotal2 -9.9164352451E-01 etotal3 -1.0512294228E+00 etotal4 -1.0431641766E+00 fcart1 7.4570727420E-02 -0.0000000000E+00 -0.0000000000E+00 -7.4570727420E-02 -0.0000000000E+00 -0.0000000000E+00 fcart2 -2.0804616851E-01 -0.0000000000E+00 -0.0000000000E+00 2.0804616851E-01 -0.0000000000E+00 -0.0000000000E+00 fcart3 6.0515077047E-02 -0.0000000000E+00 -0.0000000000E+00 -6.0515077047E-02 -0.0000000000E+00 -0.0000000000E+00 fcart4 5.6618689286E-02 -0.0000000000E+00 -0.0000000000E+00 -5.6618689286E-02 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 grchrg1 -0.0000000000E+00 -0.0000000000E+00 grchrg2 -5.8356219749E-01 -0.0000000000E+00 grchrg3 2.0021488931E-02 2.0021864205E-02 grchrg4 -6.0282211047E-02 1.0136526635E-01 istwfk 2 jdtset 1 2 3 4 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+04 magcon_lambda 2.0000000000E+00 P mkmem 1 natom 2 nband 1 ndtset 4 ngfft 32 24 24 nkpt 1 nstep 20 nsym 8 ntypat 2 occ 2.000000 ratsm1 0.00000000E+00 Bohr ratsm2 5.00000000E-02 Bohr ratsm3 5.00000000E-02 Bohr ratsm4 5.00000000E-02 Bohr ratsph1 2.00000000E+00 2.00000000E+00 Bohr ratsph2 1.00000000E+00 1.00000000E+00 Bohr ratsph3 2.00000000E+00 2.00000000E+00 Bohr ratsph4 2.00000000E+00 2.00000000E+00 Bohr spgroup 99 strten1 1.0593757150E-04 2.1989738098E-05 2.1989738098E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 2.7558206383E-04 2.2542512734E-04 2.2542512734E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 9.2978040673E-05 2.4974187464E-05 2.4974187464E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 8.6991404432E-05 2.2988584219E-05 2.2988584219E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 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 tolwfr 1.00000000E-14 typat 1 2 xangst -5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 5.8209492945E-01 0.0000000000E+00 0.0000000000E+00 xcart -1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 1.1000000000E+00 0.0000000000E+00 0.0000000000E+00 xred -7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 7.3333333333E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 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= 1.4 wall= 1.5 ================================================================================ Calculation completed. .Delivered 67 WARNINGs and 13 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.4 wall= 1.5