.Version 9.3.3 of ABINIT .(sequential 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 : Wed 30 Dec 2020. - ( at 19h15 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/TestBot_MPI1/tutorial_tbase2_1/tbase2_1.abi - output file -> tbase2_1.abo - root for input files -> tbase2_1i - root for output files -> tbase2_1o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 752 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 7.911 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 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 = 3 lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 2 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 752 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 12.022 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 bs_loband1 0 bs_loband2 0 0 diemac 2.00000000E+00 ecut 1.00000000E+01 Hartree - fftalg 312 ionmov1 2 ionmov2 0 istwfk 2 ixc -1012 jdtset 1 2 kptopt 0 P mkmem 1 natom1 2 natom2 1 nband1 1 nband2 1 1 ndtset 2 ngfft 30 30 30 nkpt 1 nspden1 1 nspden2 2 nsppol1 1 nsppol2 2 nstep 10 nsym1 16 nsym2 48 ntime1 10 ntime2 1 ntypat 1 occ1 2.000000 occ2 1.000000 0.000000 occopt1 1 occopt2 2 optforces1 1 optforces2 2 spgroup1 123 spgroup2 221 spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel1 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 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 symrel2 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 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree toldff1 5.00000000E-05 toldff2 0.00000000E+00 tolmxf1 5.00000000E-04 tolmxf2 5.00000000E-05 typat1 1 1 typat2 1 xangst1 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00 3.7042404601E-01 0.0000000000E+00 0.0000000000E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart1 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 7.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred1 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == 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: 752, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_serial/trunk_beauty/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/H.psp8 - H ONCVPSP-3.3.0 r_core= 1.00957 0.90680 - 1.00000 1.00000 171101 znucl, zion, pspdat 8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 0.35491505 --- l ekb(1:nproj) --> 0 -1.665338 -0.519510 1 -0.275071 pspatm: atomic psp has been read and splines computed 1.41966018E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1094662760139 -1.109E+00 2.634E-06 1.742E+01 1.649E-03 1.649E-03 ETOT 2 -1.1170451552865 -7.579E-03 1.569E-09 2.639E-01 3.140E-02 2.975E-02 ETOT 3 -1.1171734568401 -1.283E-04 9.871E-07 6.721E-02 3.910E-03 2.584E-02 ETOT 4 -1.1171842840515 -1.083E-05 5.933E-08 6.908E-04 1.127E-03 2.697E-02 ETOT 5 -1.1171843456996 -6.165E-08 2.922E-11 9.525E-06 5.475E-05 2.691E-02 ETOT 6 -1.1171843463486 -6.490E-10 1.734E-12 3.695E-07 1.013E-05 2.690E-02 ETOT 7 -1.1171843463515 -2.881E-12 1.164E-14 2.496E-09 5.222E-07 2.690E-02 At SCF step 7, forces are converged : for the second time, max diff in force= 5.222E-07 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33743819E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.45777722E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.45777722E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.881E-12, res2: 2.496E-09, residm: 1.164E-14, diffor: 5.222E-07, } etotal : -1.11718435E+00 entropy : 0.00000000E+00 fermie : -3.69422546E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.33743819E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.45777722E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.45777722E-05, ] pressure_GPa: -6.4548E-01 xred : - [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ] - [ 2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.69014153E-02, max: 2.69014153E-02, mean: 2.69014153E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44870519 2 2.00000 1.44870519 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.69014E-02 1.55315E-02 (free atoms) -2.69014153092448E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.69014153092448E-02 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.69014153092448E-01 0.00000000000000E+00 0.00000000000000E+00 -2.69014153092448E-01 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11718434635148E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1181341125748 -1.118E+00 1.241E-10 2.638E-02 1.762E-02 9.280E-03 ETOT 2 -1.1181407932581 -6.681E-06 1.460E-12 7.012E-04 1.851E-04 9.094E-03 ETOT 3 -1.1181409439805 -1.507E-07 1.295E-09 1.267E-04 1.571E-04 9.252E-03 ETOT 4 -1.1181409608961 -1.692E-08 9.303E-11 2.737E-06 3.907E-05 9.213E-03 ETOT 5 -1.1181409610935 -1.975E-10 1.625E-13 4.362E-08 2.128E-06 9.215E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 2.128E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.38248725E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38307357E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38307357E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.975E-10, res2: 4.362E-08, residm: 1.625E-13, diffor: 2.128E-06, } etotal : -1.11814096E+00 entropy : 0.00000000E+00 fermie : -3.64704806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.38248725E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.38307357E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.38307357E-05, ] pressure_GPa: -8.9721E-01 xred : - [ -7.2690E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.2690E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.21468148E-03, max: 9.21468148E-03, mean: 9.21468148E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42692292 2 2.00000 1.42692292 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.26901415309245E-01 0.00000000000000E+00 0.00000000000000E+00 7.26901415309245E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.26901415309245E-02 0.00000000000000E+00 0.00000000000000E+00 7.26901415309245E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.21468E-03 5.32010E-03 (free atoms) -9.21468147889055E-03 -0.00000000000000E+00 -0.00000000000000E+00 9.21468147889055E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.21468147889055E-02 0.00000000000000E+00 0.00000000000000E+00 -9.21468147889055E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11814096109354E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.56615E-04 Relative =-8.55907E-04 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1182837424475 -1.118E+00 3.386E-11 6.997E-03 7.957E-03 1.258E-03 ETOT 2 -1.1182854883276 -1.746E-06 3.759E-13 1.837E-04 9.001E-05 1.168E-03 ETOT 3 -1.1182855269948 -3.867E-08 3.303E-10 3.295E-05 7.806E-05 1.246E-03 ETOT 4 -1.1182855312527 -4.258E-09 2.342E-11 7.280E-07 1.912E-05 1.227E-03 ETOT 5 -1.1182855313061 -5.335E-11 4.435E-14 1.155E-08 1.119E-06 1.228E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 1.119E-06 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.67541841E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35326295E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35326295E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.335E-11, res2: 1.155E-08, residm: 4.435E-14, diffor: 1.119E-06, } etotal : -1.11828553E+00 entropy : 0.00000000E+00 fermie : -3.62339097E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.67541841E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.35326295E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.35326295E-05, ] pressure_GPa: -1.0182E+00 xred : - [ -7.4092E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.4092E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.22792030E-03, max: 1.22792030E-03, mean: 1.22792030E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41202535 2 2.00000 1.41202535 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.40916890172139E-01 0.00000000000000E+00 0.00000000000000E+00 7.40916890172139E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.40916890172139E-02 0.00000000000000E+00 0.00000000000000E+00 7.40916890172139E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22792E-03 7.08940E-04 (free atoms) -1.22792029692469E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.22792029692469E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.22792029692469E-02 0.00000000000000E+00 0.00000000000000E+00 -1.22792029692469E-02 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11828553130606E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.44570E-04 Relative =-1.29287E-04 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldff: 5.00E-05, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1182882721555 -1.118E+00 7.742E-13 1.627E-04 1.156E-03 7.231E-05 ETOT 2 -1.1182883127611 -4.061E-08 8.582E-15 4.242E-06 1.532E-05 5.700E-05 ETOT 3 -1.1182883136634 -9.023E-10 7.671E-12 7.623E-07 1.190E-05 6.890E-05 At SCF step 3, forces are converged : for the second time, max diff in force= 1.190E-05 < toldff= 5.000E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.023E-10, res2: 7.623E-07, residm: 7.671E-12, diffor: 1.190E-05, } etotal : -1.11828831E+00 entropy : 0.00000000E+00 fermie : -3.61966725E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.86696979E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.35003068E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.35003068E-05, ] pressure_GPa: -1.0363E+00 xred : - [ -7.4307E-02, 0.0000E+00, 0.0000E+00, H] - [ 7.4307E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ] - [ 6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 6.88974574E-05, max: 6.88974574E-05, mean: 6.88974574E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41060007 2 2.00000 1.41060007 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.43071691807381E-01 0.00000000000000E+00 0.00000000000000E+00 7.43071691807381E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -7.43071691807381E-02 0.00000000000000E+00 0.00000000000000E+00 7.43071691807381E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.88975E-05 3.97780E-05 (free atoms) -6.88974573554092E-05 -0.00000000000000E+00 -0.00000000000000E+00 6.88974573554092E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.88974573554092E-04 0.00000000000000E+00 0.00000000000000E+00 -6.88974573554092E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11828831366336E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78236E-06 Relative =-2.48805E-06 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 6.8897E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 76.711E-13; max= 76.711E-13 reduced coordinates (array xred) for 2 atoms -0.074307169181 0.000000000000 0.000000000000 0.074307169181 0.000000000000 0.000000000000 rms dE/dt= 3.9778E-04; max dE/dt= 6.8897E-04; dE/dt below (all hartree) 1 0.000688974574 0.000000000000 0.000000000000 2 -0.000688974574 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39321660365288 0.00000000000000 0.00000000000000 2 0.39321660365288 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00006889745736 -0.00000000000000 -0.00000000000000 2 0.00006889745736 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.9777966E-05 6.8897457E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00354284940591 -0.00000000000000 -0.00000000000000 2 0.00354284940591 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.0454651E-03 3.5428494E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_1o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.07525 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36197 --- !EnergyTerms iteration_state : {dtset: 1, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.77499789727158E-01 hartree : 6.97314914001243E-01 xc : -6.25832290434768E-01 Ewald energy : 1.10201130894714E-01 psp_core : 1.41966018330111E-03 local_psp : -2.12633110264661E+00 non_local_psp : -1.52560415388399E-01 total_energy : -1.11828831366336E+00 total_energy_eV : -3.04301725692458E+01 band_energy : -7.23933449946624E-01 ... rms coord change= 2.4867E-03 atom, delta coord (reduced): 1 -0.004307169181 0.000000000000 0.000000000000 2 0.004307169181 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0363E+00 GPa] - sigma(1 1)= 1.13770160E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.85612887E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.85612887E-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: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 3.54915046E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.47392512431104 -4.739E-01 6.747E-06 4.683E+00 ETOT 2 -0.47392965590756 -4.532E-06 8.633E-13 1.597E-01 ETOT 3 -0.47393081420014 -1.158E-06 6.509E-09 1.777E-02 ETOT 4 -0.47393103574284 -2.215E-07 1.198E-09 4.999E-05 ETOT 5 -0.47393103688359 -1.141E-09 1.856E-12 2.009E-07 At SCF step 5, etot is converged : for the second time, diff in etot= 1.141E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.141E-09, res2: 2.009E-07, residm: 1.856E-12, diffor: null, } etotal : -4.73931037E-01 entropy : 0.00000000E+00 fermie : -2.66611263E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.75098943E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.75098943E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.75098943E-05, ] pressure_GPa: -5.1516E-01 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 0.705948 0.000000 0.705948 0.705948 --------------------------------------------------------------------- Sum: 0.705948 0.000000 0.705948 0.705948 Total magnetization (from the atomic spheres): 0.705948 Total magnetization (exact up - dn): 1.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.159E-13; max= 18.555E-13 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= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file tbase2_1o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.26661 Average Vxc (hartree)= -0.06841 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26661 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.11113 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 4.14382372269026E-01 hartree : 1.50459020296444E-01 xc : -2.65640701207764E-01 Ewald energy : -1.41864873974033E-01 psp_core : 3.54915045825276E-04 local_psp : -5.80289532816776E-01 non_local_psp : -5.13322364963099E-02 total_energy : -4.73931036883587E-01 total_energy_eV : -1.28963193678071E+01 band_energy : -2.66611263130436E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.1516E-01 GPa] - sigma(1 1)= 5.15158790E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.15158790E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.15158790E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 bs_loband1 0 bs_loband2 0 0 diemac 2.00000000E+00 ecut 1.00000000E+01 Hartree etotal1 -1.1182883137E+00 etotal2 -4.7393103688E-01 fcart1 -6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ionmov1 2 ionmov2 0 istwfk 2 ixc -1012 jdtset 1 2 kptopt 0 P mkmem 1 natom1 2 natom2 1 nband1 1 nband2 1 1 ndtset 2 ngfft 30 30 30 nkpt 1 nspden1 1 nspden2 2 nsppol1 1 nsppol2 2 nstep 10 nsym1 16 nsym2 48 ntime1 10 ntime2 1 ntypat 1 occ1 2.000000 occ2 1.000000 0.000000 occopt1 1 occopt2 2 optforces1 1 optforces2 2 spgroup1 123 spgroup2 221 spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 strten1 3.8669697927E-05 3.3500306750E-05 3.3500306750E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.7509894313E-05 1.7509894313E-05 1.7509894313E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symrel1 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 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 symrel2 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 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 0.00000000E+00 Hartree toldfe2 1.00000000E-06 Hartree toldff1 5.00000000E-05 toldff2 0.00000000E+00 tolmxf1 5.00000000E-04 tolmxf2 5.00000000E-05 typat1 1 1 typat2 1 xangst1 -3.9321660365E-01 0.0000000000E+00 0.0000000000E+00 3.9321660365E-01 0.0000000000E+00 0.0000000000E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart1 -7.4307169181E-01 0.0000000000E+00 0.0000000000E+00 7.4307169181E-01 0.0000000000E+00 0.0000000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred1 -7.4307169181E-02 0.0000000000E+00 0.0000000000E+00 7.4307169181E-02 0.0000000000E+00 0.0000000000E+00 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 1.5 0.03 0.000 - Total wall clock time (s,m,h): 1.5 0.03 0.000 - - For major independent code sections, cpu and wall times (sec), - as well as % of the time and number of calls for node 0- - - cpu_time = 1.5, wall_time = 1.5 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - ewald 0.249 16.5 0.248 16.3 5 -1.00 1.00 1.00 - xc:pot/=fourdp 0.229 15.2 0.227 14.9 30 -1.00 1.01 1.01 - stress 0.171 11.3 0.170 11.2 5 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.160 10.6 0.159 10.5 5 -1.00 1.01 1.01 - timing timab 0.145 9.7 0.145 9.5 11 -1.00 1.00 1.00 - fourwf%(pot) 0.114 7.6 0.111 7.3 193 -1.00 1.03 1.03 - fourdp 0.106 7.0 0.102 6.7 149 -1.00 1.04 1.04 - invars2 0.055 3.6 0.054 3.6 2 -1.00 1.01 1.01 - pspini 0.051 3.4 0.052 3.4 2 -1.00 0.99 0.99 - symrhg(no FFT) 0.027 1.8 0.027 1.8 35 -1.00 1.00 1.00 - forces 0.021 1.4 0.022 1.4 21 -1.00 0.96 0.96 - abinit(2) 0.018 1.2 0.018 1.2 1 -1.00 1.00 1.00 - nonlop(apply) 0.010 0.7 0.014 0.9 193 -1.00 0.74 0.74 - others (116) 0.026 1.7 0.029 1.9 -1 -1.00 0.88 0.88 - - - subtotal 1.382 91.8 1.378 90.6 1.00 1.00 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 1.5, wall_time = 1.5 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - ewald 0.249 16.5 0.248 16.3 5 -1.00 1.00 1.00 - xc:pot/=fourdp 0.229 15.2 0.227 14.9 30 -1.00 1.01 1.01 - stress 0.171 11.3 0.170 11.2 5 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.160 10.6 0.159 10.5 5 -1.00 1.01 1.01 - timing timab 0.145 9.7 0.145 9.5 11 -1.00 1.00 1.00 - fourwf%(pot) 0.114 7.6 0.111 7.3 193 -1.00 1.03 1.03 - fourdp 0.106 7.0 0.102 6.7 149 -1.00 1.04 1.04 - invars2 0.055 3.6 0.054 3.6 2 -1.00 1.01 1.01 - pspini 0.051 3.4 0.052 3.4 2 -1.00 0.99 0.99 - symrhg(no FFT) 0.027 1.8 0.027 1.8 35 -1.00 1.00 1.00 - forces 0.021 1.4 0.022 1.4 21 -1.00 0.96 0.96 - abinit(2) 0.018 1.2 0.018 1.2 1 -1.00 1.00 1.00 - nonlop(apply) 0.010 0.7 0.014 0.9 193 -1.00 0.74 0.74 - others (116) 0.026 1.7 0.029 1.9 -1 -1.00 0.88 0.88 - - subtotal 1.382 91.8 1.378 90.6 1.00 1.00 ================================================================================ 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] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [2] 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 - - [3] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] 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 - - [5] 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 - - Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5 ================================================================================ Calculation completed. .Delivered 9 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.5 wall= 1.5