.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 12h02 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v6_t03/t03.abi - output file -> t03.abo - root for input files -> t03i - root for output files -> t03o DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 56619 nfft = 884736 nkpt = 1 ================================================================================ P This job should need less than 257.145 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 1.296 Mbytes. P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes. P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes. P Additional real(dp) numbers, for 0.948 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 257.145 Mbytes. P Main chain + nonlop.f + opernl.f 229.924 Mbytes. P XC chain 214.255 Mbytes. P mkrho chain 188.402 Mbytes. P fourdp chain 173.755 Mbytes. - parallel k-point chain 173.473 Mbytes. P newvtr chain 186.972 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 Mbytes. ================================================================================ DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 56619 nfft = 884736 nkpt = 1 ================================================================================ P This job should need less than 257.145 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 1.296 Mbytes. P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes. P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes. P Additional real(dp) numbers, for 0.948 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 257.145 Mbytes. P Main chain + nonlop.f + opernl.f 229.924 Mbytes. P XC chain 214.255 Mbytes. P mkrho chain 188.402 Mbytes. P fourdp chain 173.755 Mbytes. - parallel k-point chain 173.473 Mbytes. P newvtr chain 186.972 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 Mbytes. ================================================================================ DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 56619 nfft = 884736 nkpt = 1 ================================================================================ P This job should need less than 257.145 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 1.296 Mbytes. P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes. P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes. P Additional real(dp) numbers, for 0.948 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 257.145 Mbytes. P Main chain + nonlop.f + opernl.f 229.924 Mbytes. P XC chain 214.255 Mbytes. P mkrho chain 188.402 Mbytes. P fourdp chain 173.755 Mbytes. - parallel k-point chain 173.473 Mbytes. P newvtr chain 186.972 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 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 2.80855000E+01 densty 1.20000000E+00 diemac 1.20000000E+01 ecut 1.12000000E+02 Hartree - fftalg 312 fftcache1 16 fftcache2 1 fftcache3 128 intxc 1 istwfk 1 jdtset 1 2 3 kptopt 0 P mkmem 1 natom 2 nband 4 ndtset 3 ngfft 96 96 96 nkpt 1 nline 2 nstep 2 nsym 1 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 prtden 0 prtvol 10 prtwf 0 spgroup 1 timopt -1 tolwfr 1.00000000E-22 typat 1 1 xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, } cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+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)= 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= 96 96 96 ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510 --- 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/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - 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= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -7.05556411E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-22, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -6.3244979278610 -6.324E+00 3.937E-01 2.158E+03 prteigrs : about to open file t03o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.63918 -0.15402 -0.07199 0.04660 ETOT 2 -7.3321908678601 -1.008E+00 7.579E-03 5.704E+03 prteigrs : about to open file t03o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 scprqt: WARNING - nstep= 2 was not enough SCF cycles to converge; maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22 --- !ResultsGS iteration_state: {dtset: 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: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, } etotal : -7.33219087E+00 entropy : 0.00000000E+00 fermie : -1.99771806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ] - [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ] - [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ] pressure_GPa: 3.1659E+01 xred : - [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si] - [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ] - [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ] force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.30911354 2 2.00000 2.52440963 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04 0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band: 4.87E-03 7.58E-03 2.91E-03 5.11E-03 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 -0.150000000000 0.000000000000 0.000000000000 0.150000000000 rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree) 1 -0.066101226112 -0.062164650794 6.311563486279 2 0.016767334322 0.124864022267 -6.221878129011 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.79376581288500 2 0.00000000000000 0.00000000000000 0.79376581288500 cartesian forces (hartree/bohr) at end: 1 0.00414342802169 0.00935143365304 -0.62667208076452 2 -0.00414342802169 -0.00935143365304 0.62667208076452 frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b cartesian forces (eV/Angstrom) at end: 1 0.21306361756401 0.48087001224464 -32.22477133787591 2 -0.21306361756401 -0.48087001224464 32.22477133787591 frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t03o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Total charge density [el/Bohr^3] ) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000 )Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000 ) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458 )Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.73170664283051E+00 hartree : 3.60319739985769E+00 xc : -2.42834547823933E+00 Ewald energy : -3.40312010772530E+00 psp_core : -7.05556410748340E-02 local_psp : -1.15183489403109E+01 non_local_psp : 2.75327525680212E+00 total_energy : -7.33219086786006E+00 total_energy_eV : -1.99519060240127E+02 band_energy : -2.63891570740359E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 0.000000000000 15.207136974335 2 0.000000000000 -0.000000000000 -15.207136974335 nonlocal contribution to red. grads 1 1.226845900662 0.416222751603 6.622014661560 2 -1.778477980909 -0.633485727983 -6.759685378941 local psp contribution to red. grads 1 -1.240798480978 -0.495385718578 -16.936513169717 2 1.778112664997 0.538473786081 15.878061580630 residual contribution to red. grads 1 -0.052148645796 0.016998316181 1.418925020101 2 0.017132650234 0.219875964169 -0.133117356364 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa] - sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01 - sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01 - sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01 ================================================================================ == 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, } cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+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)= 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= 96 96 96 ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510 -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-22, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -6.3244979278610 -6.324E+00 3.937E-01 2.158E+03 prteigrs : about to open file t03o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.63918 -0.15402 -0.07199 0.04660 ETOT 2 -7.3321908678601 -1.008E+00 7.579E-03 5.704E+03 prteigrs : about to open file t03o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 scprqt: WARNING - nstep= 2 was not enough SCF cycles to converge; maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22 --- !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: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, } etotal : -7.33219087E+00 entropy : 0.00000000E+00 fermie : -1.99771806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ] - [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ] - [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ] pressure_GPa: 3.1659E+01 xred : - [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si] - [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ] - [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ] force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.30911354 2 2.00000 2.52440963 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04 0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band: 4.87E-03 7.58E-03 2.91E-03 5.11E-03 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 -0.150000000000 0.000000000000 0.000000000000 0.150000000000 rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree) 1 -0.066101226112 -0.062164650794 6.311563486279 2 0.016767334322 0.124864022267 -6.221878129011 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.79376581288500 2 0.00000000000000 0.00000000000000 0.79376581288500 cartesian forces (hartree/bohr) at end: 1 0.00414342802169 0.00935143365304 -0.62667208076452 2 -0.00414342802169 -0.00935143365304 0.62667208076452 frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b cartesian forces (eV/Angstrom) at end: 1 0.21306361756401 0.48087001224464 -32.22477133787591 2 -0.21306361756401 -0.48087001224464 32.22477133787591 frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t03o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Total charge density [el/Bohr^3] ) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000 )Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000 ) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458 )Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.73170664283051E+00 hartree : 3.60319739985769E+00 xc : -2.42834547823933E+00 Ewald energy : -3.40312010772530E+00 psp_core : -7.05556410748340E-02 local_psp : -1.15183489403109E+01 non_local_psp : 2.75327525680212E+00 total_energy : -7.33219086786006E+00 total_energy_eV : -1.99519060240127E+02 band_energy : -2.63891570740359E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 0.000000000000 15.207136974335 2 0.000000000000 -0.000000000000 -15.207136974335 nonlocal contribution to red. grads 1 1.226845900662 0.416222751603 6.622014661560 2 -1.778477980909 -0.633485727983 -6.759685378941 local psp contribution to red. grads 1 -1.240798480978 -0.495385718578 -16.936513169717 2 1.778112664997 0.538473786081 15.878061580630 residual contribution to red. grads 1 -0.052148645796 0.016998316181 1.418925020101 2 0.017132650234 0.219875964169 -0.133117356364 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa] - sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01 - sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01 - sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01 ================================================================================ == 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, } cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+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)= 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= 96 96 96 ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510 -------------------------------------------------------------------------------- P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-22, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -6.3244979278610 -6.324E+00 3.937E-01 2.158E+03 prteigrs : about to open file t03o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.63918 -0.15402 -0.07199 0.04660 ETOT 2 -7.3321908678601 -1.008E+00 7.579E-03 5.704E+03 prteigrs : about to open file t03o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 scprqt: WARNING - nstep= 2 was not enough SCF cycles to converge; maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22 --- !ResultsGS iteration_state: {dtset: 3, } 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: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, } etotal : -7.33219087E+00 entropy : 0.00000000E+00 fermie : -1.99771806E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ] - [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ] - [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ] pressure_GPa: 3.1659E+01 xred : - [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si] - [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ] - [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ] force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.30911354 2 2.00000 2.52440963 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04 0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band: 4.87E-03 7.58E-03 2.91E-03 5.11E-03 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 -0.150000000000 0.000000000000 0.000000000000 0.150000000000 rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree) 1 -0.066101226112 -0.062164650794 6.311563486279 2 0.016767334322 0.124864022267 -6.221878129011 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.79376581288500 2 0.00000000000000 0.00000000000000 0.79376581288500 cartesian forces (hartree/bohr) at end: 1 0.00414342802169 0.00935143365304 -0.62667208076452 2 -0.00414342802169 -0.00935143365304 0.62667208076452 frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b cartesian forces (eV/Angstrom) at end: 1 0.21306361756401 0.48087001224464 -32.22477133787591 2 -0.21306361756401 -0.48087001224464 32.22477133787591 frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t03o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.58969 -0.27608 -0.25391 -0.19977 Total charge density [el/Bohr^3] ) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000 )Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000 ) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458 )Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354 Integrated= 8.0000E+00 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 3.73170664283051E+00 hartree : 3.60319739985769E+00 xc : -2.42834547823933E+00 Ewald energy : -3.40312010772530E+00 psp_core : -7.05556410748340E-02 local_psp : -1.15183489403109E+01 non_local_psp : 2.75327525680212E+00 total_energy : -7.33219086786006E+00 total_energy_eV : -1.99519060240127E+02 band_energy : -2.63891570740359E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 0.000000000000 15.207136974335 2 0.000000000000 -0.000000000000 -15.207136974335 nonlocal contribution to red. grads 1 1.226845900662 0.416222751603 6.622014661560 2 -1.778477980909 -0.633485727983 -6.759685378941 local psp contribution to red. grads 1 -1.240798480978 -0.495385718578 -16.936513169717 2 1.778112664997 0.538473786081 15.878061580630 residual contribution to red. grads 1 -0.052148645796 0.016998316181 1.418925020101 2 0.017132650234 0.219875964169 -0.133117356364 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05 sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05 sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa] - sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01 - sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01 - sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.80855000E+01 densty 1.20000000E+00 diemac 1.20000000E+01 ecut 1.12000000E+02 Hartree etotal1 -7.3321908679E+00 etotal2 -7.3321908679E+00 etotal3 -7.3321908679E+00 fcart1 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01 -4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01 fcart2 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01 -4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01 fcart3 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01 -4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01 - fftalg 312 fftcache1 16 fftcache2 1 fftcache3 128 intxc 1 istwfk 1 jdtset 1 2 3 kptopt 0 P mkmem 1 natom 2 nband 4 ndtset 3 ngfft 96 96 96 nkpt 1 nline 2 nstep 2 nsym 1 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 prtden 0 prtvol 10 prtwf 0 spgroup 1 strten1 -6.2400166687E-04 -6.0849912660E-04 -1.9956573981E-03 3.0307963164E-05 1.1872992364E-05 1.5641247590E-05 strten2 -6.2400166687E-04 -6.0849912660E-04 -1.9956573981E-03 3.0307963164E-05 1.1872992364E-05 1.5641247590E-05 strten3 -6.2400166687E-04 -6.0849912660E-04 -1.9956573981E-03 3.0307963164E-05 1.1872992364E-05 1.5641247590E-05 timopt -1 tolwfr 1.00000000E-22 typat 1 1 xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 znucl 14.00000 ================================================================================ 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. Test the timer : a combined call timab(*,1,tsec) + timab(*,2,tsec) is - CPU time = 6.3957E-07 sec, Wall time = 6.4102E-07 sec - Total cpu time (s,m,h): 7.0 0.12 0.002 - Total wall clock time (s,m,h): 7.2 0.12 0.002 - - 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 = 7.0, wall_time = 7.2 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - fourwf%(pot) 2.012 28.6 2.019 27.9 144 -1.00 1.00 1.00 - fourdp 0.880 12.5 0.883 12.2 69 -1.00 1.00 1.00 - xc:pot/=fourdp 0.790 11.2 0.792 11.0 9 -1.00 1.00 1.00 - nonlop(apply) 0.344 4.9 0.345 4.8 144 -1.00 1.00 1.00 - stress 0.344 4.9 0.344 4.8 3 -1.00 1.00 1.00 - fourwf%(den) 0.204 2.9 0.205 2.8 24 -1.00 1.00 1.00 - ewald 0.202 2.9 0.202 2.8 3 -1.00 1.00 1.00 - forces 0.179 2.5 0.179 2.5 3 -1.00 1.00 1.00 - projbd 0.150 2.1 0.150 2.1 192 -1.00 1.00 1.00 - timing timab 0.124 1.8 0.125 1.7 14 -1.00 1.00 1.00 - get_dtsets_pspheads 0.116 1.6 0.116 1.6 1 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.108 1.5 0.109 1.5 3 -1.00 1.00 1.00 - nonlop(forstr) 0.067 1.0 0.067 0.9 12 -1.00 1.00 1.00 - getghc(/=fourXX,nonlop,fock_XX) 0.049 0.7 0.048 0.7 -1 -1.00 1.01 1.01 - vtowfk(ssdiag) 0.049 0.7 0.049 0.7 -1 -1.00 1.00 1.00 - abinit(outvars) 0.035 0.5 0.037 0.5 1 -1.00 0.94 0.94 - abinit(chkinp,chkvars) 0.031 0.4 0.031 0.4 1 -1.00 1.00 1.00 - mkffnl 0.022 0.3 0.022 0.3 9 -1.00 1.00 1.00 - newkpt(excl. rwwf ) 0.018 0.3 0.018 0.2 -1 -1.00 1.00 1.00 - abinit(after driver) 0.016 0.2 0.018 0.3 1 -1.00 0.89 0.89 - abinit(init,iofn1,herald) 0.007 0.1 0.009 0.1 1 -1.00 0.82 0.82 - vtowfk(contrib) 0.006 0.1 0.006 0.1 6 -1.00 1.00 1.00 - kpgsph 0.003 0.0 0.003 0.0 6 -1.00 1.00 1.00 - scfcv-scprqt 0.002 0.0 0.103 1.4 6 -1.00 0.02 0.02 - pspini 0.001 0.0 0.001 0.0 3 -1.00 0.99 0.99 - vtowfk (1) 0.000 0.0 0.000 0.0 6 -1.00 1.02 1.02 - inwffil(excl. calls) 0.000 0.0 0.000 0.0 3 -1.00 1.08 1.08 - others (133) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00 - - - subtotal 5.758 81.7 5.883 81.4 0.98 0.98 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 7.0, wall_time = 7.2 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - fourwf%(pot) 2.012 28.6 2.019 27.9 144 -1.00 1.00 1.00 - fourdp 0.880 12.5 0.883 12.2 69 -1.00 1.00 1.00 - xc:pot/=fourdp 0.790 11.2 0.792 11.0 9 -1.00 1.00 1.00 - nonlop(apply) 0.344 4.9 0.345 4.8 144 -1.00 1.00 1.00 - stress 0.344 4.9 0.344 4.8 3 -1.00 1.00 1.00 - fourwf%(den) 0.204 2.9 0.205 2.8 24 -1.00 1.00 1.00 - ewald 0.202 2.9 0.202 2.8 3 -1.00 1.00 1.00 - forces 0.179 2.5 0.179 2.5 3 -1.00 1.00 1.00 - projbd 0.150 2.1 0.150 2.1 192 -1.00 1.00 1.00 - timing timab 0.124 1.8 0.125 1.7 14 -1.00 1.00 1.00 - get_dtsets_pspheads 0.116 1.6 0.116 1.6 1 -1.00 1.00 1.00 - ewald2 (+vdw_dftd) 0.108 1.5 0.109 1.5 3 -1.00 1.00 1.00 - nonlop(forstr) 0.067 1.0 0.067 0.9 12 -1.00 1.00 1.00 - getghc(/=fourXX,nonlop,fock_XX) 0.049 0.7 0.048 0.7 -1 -1.00 1.01 1.01 - vtowfk(ssdiag) 0.049 0.7 0.049 0.7 -1 -1.00 1.00 1.00 - abinit(outvars) 0.035 0.5 0.037 0.5 1 -1.00 0.94 0.94 - abinit(chkinp,chkvars) 0.031 0.4 0.031 0.4 1 -1.00 1.00 1.00 - mkffnl 0.022 0.3 0.022 0.3 9 -1.00 1.00 1.00 - newkpt(excl. rwwf ) 0.018 0.3 0.018 0.2 -1 -1.00 1.00 1.00 - abinit(after driver) 0.016 0.2 0.018 0.3 1 -1.00 0.89 0.89 - abinit(init,iofn1,herald) 0.007 0.1 0.009 0.1 1 -1.00 0.82 0.82 - vtowfk(contrib) 0.006 0.1 0.006 0.1 6 -1.00 1.00 1.00 - kpgsph 0.003 0.0 0.003 0.0 6 -1.00 1.00 1.00 - scfcv-scprqt 0.002 0.0 0.103 1.4 6 -1.00 0.02 0.02 - pspini 0.001 0.0 0.001 0.0 3 -1.00 0.99 0.99 - vtowfk (1) 0.000 0.0 0.000 0.0 6 -1.00 1.02 1.02 - inwffil(excl. calls) 0.000 0.0 0.000 0.0 3 -1.00 1.08 1.08 - others (133) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00 - - subtotal 5.758 81.7 5.883 81.4 0.98 0.98 Partitioning of abinit - abinit 7.046 100.0 7.225 100.0 1 0.98 0.98 - abinit(init,iofn1,herald) 0.007 0.1 0.009 0.1 1 0.82 0.82 - get_dtsets_pspheads 0.116 1.6 0.116 1.6 1 1.00 1.00 - abinit(outvars) 0.035 0.5 0.037 0.5 1 0.94 0.94 - abinit(chkinp,chkvars) 0.031 0.4 0.031 0.4 1 1.00 1.00 - driver 6.711 95.2 6.883 95.3 1 0.98 0.98 - abinit(after driver) 0.016 0.2 0.018 0.3 1 0.89 0.89 - timing timab 0.124 1.8 0.125 1.7 14 1.00 1.00 - (other) 0.006 0.1 0.006 0.1 -1 1.00 1.00 - subtotal 7.046 100.0 7.225 100.0 0.98 0.98 Partitioning of driver - driver 6.711 95.2 6.883 95.3 1 0.98 0.98 - (other) 6.710 95.2 6.881 95.3 -1 0.98 0.98 - subtotal 6.711 95.2 6.883 95.3 0.98 0.98 Partitioning of gstateimg+gstate - gstateimg 6.710 95.2 6.881 95.3 3 0.98 0.98 - gstate(1) 0.022 0.3 0.022 0.3 6 1.00 1.00 - gstate(init rhor rhog) 0.230 3.3 0.231 3.2 3 1.00 1.00 - gstate(...scfcv) 6.418 91.1 6.588 91.2 3 0.97 0.97 - gstate(clnup1) 0.036 0.5 0.038 0.5 3 0.97 0.97 - subtotal 6.710 95.2 6.881 95.2 0.98 0.98 Partitioning of scfcv_core - scfcv_core 6.418 91.1 6.588 91.2 3 0.97 0.97 - scfcv_core(before nstep loop) 0.008 0.1 0.008 0.1 3 1.00 1.00 - scfcv_core(setvtr) 0.984 14.0 0.987 13.7 6 1.00 1.00 - scfcv_core(vtorho(f)) 3.278 46.5 3.289 45.5 6 1.00 1.00 - scfcv-scprqt 0.002 0.0 0.103 1.4 6 0.02 0.02 - scfcv_core(rhotov) 1.037 14.7 1.040 14.4 6 1.00 1.00 - scfcv_core(mix pot) 0.402 5.7 0.404 5.6 6 1.00 1.00 - scfcv_core(just after scf) 0.016 0.2 0.016 0.2 3 1.00 1.00 - scfcv_core(afterscfloop) 0.611 8.7 0.613 8.5 3 1.00 1.00 - scfcv_core(outscfcv) 0.072 1.0 0.121 1.7 3 0.59 0.59 - scfcv_core(free) 0.006 0.1 0.006 0.1 3 1.00 1.00 - subtotal 6.418 91.1 6.588 91.2 0.97 0.97 Partitioning of rhotov - rhotov 1.037 14.7 1.040 14.4 6 1.00 1.00 - rhotov(rhotoxc) 0.818 11.6 0.820 11.4 6 1.00 1.00 - rhotov(dotprod_vn) 0.008 0.1 0.008 0.1 6 1.00 1.00 - rhotov(other) 0.069 1.0 0.070 1.0 6 1.00 1.00 - (other) 0.142 2.0 0.142 2.0 -1 1.00 1.00 - subtotal 1.037 14.7 1.040 14.4 1.00 1.00 Partitioning of vtorho - vtorho 3.278 46.5 3.289 45.5 6 1.00 1.00 - vtorho(bef. spin loop) 0.004 0.1 0.005 0.1 6 0.99 0.99 - vtorho(bef. kpt loop) 0.020 0.3 0.020 0.3 6 1.00 1.00 - vtorho(bef. vtowfk) 0.047 0.7 0.047 0.6 6 1.00 1.00 - vtowfk 3.079 43.7 3.088 42.7 6 1.00 1.00 - vtorho(aft. kpt loop) 0.023 0.3 0.023 0.3 6 1.00 1.00 - vtorho(mkrho 2) 0.106 1.5 0.106 1.5 12 1.00 1.00 - subtotal 3.278 46.5 3.289 45.5 1.00 1.00 Partitioning of vtowfk - vtowfk 3.079 43.7 3.088 42.7 6 1.00 1.00 - cgwf 2.820 40.0 2.829 39.2 12 1.00 1.00 - vtowfk(subdiago) 0.014 0.2 0.014 0.2 12 1.00 1.00 - vtowfk(pw_orthon) 0.026 0.4 0.026 0.4 12 1.00 1.00 - vtowfk(2) 0.009 0.1 0.009 0.1 -1 1.00 1.00 - fourwf%vtowfk 0.204 2.9 0.205 2.8 24 1.00 1.00 - vtowfk(3) 0.006 0.1 0.006 0.1 -1 1.00 1.00 - subtotal 3.079 43.7 3.088 42.7 1.00 1.00 Partitioning of cgwf - cgwf 2.820 40.0 2.829 39.2 12 1.00 1.00 - getghc%cgwf 2.405 34.1 2.412 33.4 144 1.00 1.00 - cgwf-O(npw) 0.265 3.8 0.266 3.7 -1 1.00 1.00 - projbd%cgwf 0.150 2.1 0.150 2.1 192 1.00 1.00 - subtotal 2.820 40.0 2.829 39.2 1.00 1.00 Partitioning of getghc - getghc 2.405 34.1 2.412 33.4 144 1.00 1.00 - fourwf%getghc 2.012 28.6 2.019 27.9 144 1.00 1.00 - nonlop%getghc 0.344 4.9 0.345 4.8 144 1.00 1.00 - getghc(/=fourXX,nonlop,fock_XX) 0.049 0.7 0.048 0.7 -1 1.01 1.01 - subtotal 2.405 34.1 2.412 33.4 1.00 1.00 Partitioning of fourwf (upwards partitioning) - fourwf 2.216 31.5 2.223 30.8 168 1.00 1.00 - fourwf%getghc 2.012 28.6 2.019 27.9 144 1.00 1.00 - fourwf%vtowfk 0.204 2.9 0.205 2.8 24 1.00 1.00 - subtotal 2.216 31.5 2.223 30.8 1.00 1.00 Partitioning of inwffil - inwffil 0.018 0.3 0.018 0.3 3 1.00 1.00 - inwffil(call newkpt) 0.018 0.3 0.018 0.2 3 1.00 1.00 - subtotal 0.018 0.3 0.018 0.3 1.00 1.00 Partitioning of newkpt - newkpt 0.018 0.3 0.018 0.2 3 1.00 1.00 - newkpt(call wfconv) 0.018 0.2 0.018 0.2 3 1.00 1.00 - subtotal 0.018 0.3 0.018 0.2 1.00 1.00 Partitioning of newvtr - newvtr 0.402 5.7 0.404 5.6 6 1.00 1.00 - newvtr(before selection) 0.010 0.1 0.010 0.1 6 0.99 0.99 - newvtr(bef. prcref_PMA) 0.011 0.2 0.011 0.1 6 1.00 1.00 - newvtr(call prcref_PMA) 0.167 2.4 0.167 2.3 6 1.00 1.00 - newvtr(aft. prcref_PMA) 0.200 2.8 0.200 2.8 6 1.00 1.00 - newvtr(mean potential) 0.009 0.1 0.009 0.1 6 1.00 1.00 - (other) 0.006 0.1 0.006 0.1 -1 1.00 1.00 - subtotal 0.402 5.7 0.404 5.6 1.00 1.00 Partitioning of fourdp (upwards partitioning) - fourdp 0.880 12.5 0.883 12.2 69 1.00 1.00 - fourdp%(other) 0.880 12.5 0.883 12.2 69 1.00 1.00 - subtotal 0.880 12.5 0.883 12.2 1.00 1.00 Partitioning of afterscfloop - afterscfloop 0.611 8.7 0.613 8.5 3 1.00 1.00 - afterscfloop(forstr) 0.611 8.7 0.613 8.5 3 1.00 1.00 - subtotal 0.611 8.7 0.613 8.5 1.00 1.00 Partitioning of forstr - forstr 0.611 8.7 0.613 8.5 3 1.00 1.00 - forstr(forstrnps) 0.089 1.3 0.089 1.2 3 1.00 1.00 - forstr(forces) 0.179 2.5 0.179 2.5 3 1.00 1.00 - forstr(stress) 0.344 4.9 0.344 4.8 3 1.00 1.00 - subtotal 0.611 8.7 0.613 8.5 1.00 1.00 Partitioning of forstrnps - forstrnps 0.089 1.3 0.089 1.2 3 1.00 1.00 - forstrnps(bef.loop band) 0.013 0.2 0.013 0.2 3 1.00 1.00 - forstrnps(nonlop+prep_ba 0.067 1.0 0.067 0.9 12 1.00 1.00 - forstrnps(kinetic contr) 0.007 0.1 0.007 0.1 12 1.00 1.00 - subtotal 0.089 1.3 0.089 1.2 1.00 1.00 Partitioning of outscfcv - outscfcv 0.072 1.0 0.121 1.7 3 0.59 0.59 - outscfcv(output GSR) 0.067 1.0 0.116 1.6 3 0.58 0.58 - outscfcv(calcdenmagsph) 0.004 0.0 0.004 0.0 3 0.99 0.99 - subtotal 0.071 1.0 0.121 1.7 0.59 0.59 - -Synchronisation (=leave_test) and MPI calls - communic.MPI 0.000 0.0 0.000 0.0 250 1.76 1.76 - - forstrnps:synchr 0.000 0.0 0.000 0.0 6 0.95 0.95 - subtotal 0.000 0.0 0.000 0.0 0.95 0.95 Additional information - timana(1) 0.000 0.0 0.000 0.0 1 0.99 0.99 - total timab 0.126 1.8 0.126 1.7 196265 1.00 1.00 - fourwf 2.216 31.5 2.223 30.8 168 1.00 1.00 - mklocl(2) 0.100 1.4 0.100 1.4 3 1.00 1.00 - nonlop(forstr) 0.067 1.0 0.067 0.9 12 1.00 1.00 - nonlop(total) 0.411 5.8 0.413 5.7 156 1.00 1.00 - xc:fourdp 0.448 6.4 0.449 6.2 36 1.00 1.00 timana : in multi dataset mode, the more detailed analysis is not done. ================================================================================ 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= 7.0 wall= 7.2 ================================================================================ Calculation completed. .Delivered 10 WARNINGs and 17 COMMENTs to log file. +Overall time at end (sec) : cpu= 7.0 wall= 7.2