.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t67/t67.abi - output file -> t67.abo - root for input files -> t67i - root for output files -> t67o DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 7 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 8 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 4 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 1 mpw = 1457 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 9.787 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr amu 1.40067400E+01 densty1 4.00000000E-01 densty2 5.50000000E-01 densty3 6.00000000E-01 densty4 6.10000000E-01 densty5 6.50000000E-01 densty6 8.00000000E-01 densty7 1.00000000E+00 densty8 1.20000000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 2.00000000E+01 Hartree enunit 2 - fftalg 312 intxc 1 jdtset 1 2 3 4 5 6 7 8 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 4 ndtset 8 ngfft 30 30 30 nkpt 1 nline 5 nstep 1 nsym 8 ntypat 1 occ 2.000000 2.000000 1.000000 0.000000 occopt 4 spgroup 47 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 toldfe 1.00000000E-06 Hartree tsmear 2.00000000E-02 Hartree typat 1 znucl 7.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/7n.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/7n.pspnc - Troullier-Martins psp for element N Thu Oct 27 17:29:45 EDT 1994 - 7.00000 5.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 9.676 16.205 1 1.4975844 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 17.792 24.348 0 1.4975844 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.67622446232424 2.19275283188720 0.59171052714445 rchrg,fchrg,qchrg pspatm : epsatm= 1.31070843 --- l ekb(1:nproj) --> 0 5.141679 pspatm: atomic psp has been read and splines computed 6.55354214E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.3121300235084 -8.312E+00 1.431E-03 3.397E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.43179120E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.37941372E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.37845673E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 8.312E+00 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -8.312E+00, res2: 3.397E+03, residm: 1.431E-03, diffor: null, } etotal : -8.31213002E+00 entropy : 0.00000000E+00 fermie : 2.03298352E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.43179120E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.37941372E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.37845673E-03, ] pressure_GPa: -1.2935E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.92118718 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 65.430E-05; max= 14.312E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.20330 Average Vxc (hartree)= -0.27083 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.09392 0.14457 0.20770 0.20772 occupation numbers for kpt# 1 2.00000 2.00073 0.50026 0.49901 Fermi (or HOMO) energy (eV) = 5.53203 Average Vxc (eV)= -7.36979 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -2.55581 3.93392 5.65193 5.65243 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 1.65733695267885E+00 hartree : 4.95320600893512E-01 xc : -1.77144438786978E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -4.34268898756251E+00 non_local_psp : 7.06626202350055E-01 internal : -8.30234572457613E+00 '-kT*entropy' : -9.78429893229441E-03 total_energy : -8.31213002350842E+00 total_energy_eV : -2.26184560763919E+02 band_energy : 3.08956754591204E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.43179120E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.37941372E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.37845673E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2935E+02 GPa] - sigma(1 1)= 1.30387777E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.28846778E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.28818623E+02 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: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.023591411798 -1.002E+01 2.361E-03 9.316E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.66712930E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.62095713E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.60717705E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 1.002E+01 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -1.002E+01, res2: 9.316E+01, residm: 2.361E-03, diffor: null, } etotal : -1.00235914E+01 entropy : 0.00000000E+00 fermie : -4.68433011E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.66712930E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.62095713E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.60717705E-03, ] pressure_GPa: -4.8008E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.71562910 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.906E-04; max= 23.614E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.04684 Average Vxc (hartree)= -0.20507 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.45340 -0.05446 -0.04584 -0.04567 occupation numbers for kpt# 1 2.00000 1.49830 0.75781 0.74389 Fermi (or HOMO) energy (eV) = -1.27467 Average Vxc (eV)= -5.58020 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -12.33766 -1.48200 -1.24748 -1.24284 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 4.97983034637270E+00 hartree : 2.73216625347121E+00 xc : -2.51526229488098E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.15482641051192E+01 non_local_psp : 1.38977968767279E+00 internal : -1.00092462175498E+01 '-kT*entropy' : -1.43451942481377E-02 total_energy : -1.00235914117979E+01 total_energy_eV : -2.72755793562232E+02 band_energy : -1.05711993495661E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.66712930E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.62095713E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.60717705E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.8008E+01 GPa] - sigma(1 1)= 4.90486292E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.76901974E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.72847735E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.090049965062 -1.009E+01 2.481E-03 6.578E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.37428575E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.87579711E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86360041E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 1.009E+01 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -1.009E+01, res2: 6.578E+00, residm: 2.481E-03, diffor: null, } etotal : -1.00900500E+01 entropy : 0.00000000E+00 fermie : -1.59938512E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.37428575E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.87579711E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.86360041E-04, ] pressure_GPa: -5.9957E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.08302635 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.691E-04; max= 24.811E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.15994 Average Vxc (hartree)= -0.18113 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.58089 -0.16412 -0.16064 -0.16054 occupation numbers for kpt# 1 2.00000 1.20680 0.90073 0.89247 Fermi (or HOMO) energy (eV) = -4.35215 Average Vxc (eV)= -4.92879 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -15.80669 -4.46600 -4.37116 -4.36854 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 6.08461754567909E+00 hartree : 3.47186498405167E+00 xc : -2.74162414967594E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.34565000171900E+01 non_local_psp : 1.61520712703842E+00 internal : -1.00739306151631E+01 '-kT*entropy' : -1.61193498985619E-02 total_energy : -1.00900499650616E+01 total_energy_eV : -2.74564222765871E+02 band_energy : -1.64780206526264E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.37428575E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.87579711E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86360041E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.9957E+00 GPa] - sigma(1 1)= 6.98538867E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.51878471E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.48290079E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.086320933797 -1.009E+01 2.494E-03 1.631E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.88231375E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.76789365E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.79804284E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 1.009E+01 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -1.009E+01, res2: 1.631E+01, residm: 2.494E-03, diffor: null, } etotal : -1.00863209E+01 entropy : 0.00000000E+00 fermie : -1.83259491E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.88231375E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -7.76789365E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -7.79804284E-05, ] pressure_GPa: 1.8092E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.13637687 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.603E-04; max= 24.936E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.18326 Average Vxc (hartree)= -0.17726 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.60611 -0.18709 -0.18413 -0.18405 occupation numbers for kpt# 1 2.00000 1.17556 0.91594 0.90851 Fermi (or HOMO) energy (eV) = -4.98674 Average Vxc (eV)= -4.82343 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -16.49307 -5.09094 -5.01055 -5.00821 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 6.27056192191524E+00 hartree : 3.59459562334273E+00 xc : -2.77872945703175E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.37673381118331E+01 non_local_psp : 1.65830659827852E+00 internal : -1.00700995303946E+01 '-kT*entropy' : -1.62214034018800E-02 total_energy : -1.00863209337965E+01 total_energy_eV : -2.74462750664690E+02 band_energy : -1.76801603882876E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.88231375E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.76789365E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.79804284E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.8092E+00 GPa] - sigma(1 1)= -8.48005841E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.28539283E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.29426303E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -10.041879596819 -1.004E+01 2.539E-03 1.095E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00877376E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.05720724E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.05270313E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 1.004E+01 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -1.004E+01, res2: 1.095E+02, residm: 2.539E-03, diffor: null, } etotal : -1.00418796E+01 entropy : 0.00000000E+00 fermie : -2.77046067E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.00877376E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.05720724E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.05270313E-03, ] pressure_GPa: 3.0585E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.30384237 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.020E-04; max= 25.388E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 9.1090E-31; max dE/dt= 1.5777E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS5_EIG Fermi (or HOMO) energy (hartree) = -0.27705 Average Vxc (hartree)= -0.16451 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.70534 -0.28004 -0.27835 -0.27826 occupation numbers for kpt# 1 2.00000 1.10178 0.95289 0.94533 Fermi (or HOMO) energy (eV) = -7.53881 Average Vxc (eV)= -4.47646 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -19.19337 -7.62027 -7.57420 -7.57184 --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 6.91910726869744E+00 hartree : 4.01704126050721E+00 xc : -2.90563248860582E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.48280926906231E+01 non_local_psp : 1.81958914206630E+00 internal : -1.00254836130242E+01 '-kT*entropy' : -1.63959837946419E-02 total_energy : -1.00418795968189E+01 total_energy_eV : -2.73253440384941E+02 band_energy : -2.24751039102905E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00877376E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.05720724E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.05270313E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.0585E+01 GPa] - sigma(1 1)= -2.96791438E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.11041056E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.09715902E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -9.7333445043352 -9.733E+00 2.985E-03 8.312E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75783508E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78373628E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.79344128E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 9.733E+00 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -9.733E+00, res2: 8.312E+02, residm: 2.985E-03, diffor: null, } etotal : -9.73334450E+00 entropy : 0.00000000E+00 fermie : -6.07831716E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.75783508E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.78373628E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.79344128E-03, ] pressure_GPa: 1.1116E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.62177232 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 14.080E-04; max= 29.849E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS6_EIG Fermi (or HOMO) energy (hartree) = -0.60783 Average Vxc (hartree)= -0.13437 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.04149 -0.61019 -0.60944 -0.60938 occupation numbers for kpt# 1 2.00000 1.04556 0.97997 0.97447 Fermi (or HOMO) energy (eV) = -16.53994 Average Vxc (eV)= -3.65635 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -28.34050 -16.60408 -16.58377 -16.58206 --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 8.54750205108246E+00 hartree : 5.04385823141353E+00 xc : -3.20949898680355E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.73222164762999E+01 non_local_psp : 2.27097351503536E+00 internal : -9.71687777063831E+00 '-kT*entropy' : -1.64667336968747E-02 total_energy : -9.73334450433519E+00 total_energy_eV : -2.64857773549086E+02 band_energy : -3.91203528878481E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75783508E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.78373628E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.79344128E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1116E+02 GPa] - sigma(1 1)= -1.10559306E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.11321346E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.11606877E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -9.3889446452423 -9.389E+00 5.184E-03 1.992E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.79417558E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.82612656E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.82603815E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 9.389E+00 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -9.389E+00, res2: 1.992E+03, residm: 5.184E-03, diffor: null, } etotal : -9.38894465E+00 entropy : 0.00000000E+00 fermie : -9.50998866E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.79417558E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -5.82612656E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -5.82603815E-03, ] pressure_GPa: 1.7110E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.76261060 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.193E-04; max= 51.839E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS7_EIG Fermi (or HOMO) energy (hartree) = -0.95100 Average Vxc (hartree)= -0.11616 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.38304 -0.95332 -0.95264 -0.95256 occupation numbers for kpt# 1 2.00000 1.04248 0.98223 0.97530 Fermi (or HOMO) energy (eV) = -25.87800 Average Vxc (eV)= -3.16091 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -37.63433 -25.94118 -25.92253 -25.92037 --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 9.63167763368913E+00 hartree : 5.69239895099949E+00 xc : -3.39955028354520E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.88629277123370E+01 non_local_psp : 2.61342187360015E+00 internal : -9.37247564265971E+00 '-kT*entropy' : -1.64690025826276E-02 total_energy : -9.38894464524233E+00 total_energy_eV : -2.55486176781981E+02 band_energy : -5.62461603426733E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.79417558E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.82612656E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.82603815E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.7110E+02 GPa] - sigma(1 1)= -1.70470502E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.71410533E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.71407931E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 8, } dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1457, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000 R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571 Unit cell volume ucvol= 3.4300000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1457.000 1457.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 8, } solver: {iscf: 7, nstep: 1, nline: 5, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -9.1789266907854 -9.179E+00 7.097E-03 3.058E+03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.86710769E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.89086881E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.91383682E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum energy difference= 9.179E+00 exceeds toldfe= 1.000E-06 --- !ResultsGS iteration_state: {dtset: 8, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 7.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 7.0000000, ] lattice_lengths: [ 7.00000, 7.00000, 7.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 3.4300000E+02 convergence: {deltae: -9.179E+00, res2: 3.058E+03, residm: 7.097E-03, diffor: null, } etotal : -9.17892669E+00 entropy : 0.00000000E+00 fermie : -1.18546540E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.86710769E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.89086881E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.91383682E-03, ] pressure_GPa: 2.0273E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.81553184 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 39.012E-04; max= 70.970E-04 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 7.000000000000 7.000000000000 bohr = 3.704240460130 3.704240460130 3.704240460130 angstroms prteigrs : about to open file t67o_DS8_EIG Fermi (or HOMO) energy (hartree) = -1.18547 Average Vxc (hartree)= -0.10816 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -1.61570 -1.18791 -1.18707 -1.18694 occupation numbers for kpt# 1 2.00000 1.05297 0.97939 0.96764 Fermi (or HOMO) energy (eV) = -32.25815 Average Vxc (eV)= -2.94321 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -43.96539 -32.32458 -32.30180 -32.29815 --- !EnergyTerms iteration_state : {dtset: 8, } comment : Components of total free energy in Hartree kinetic : 1.01629925571543E+01 hartree : 6.00560792529815E+00 xc : -3.49116870393359E+00 Ewald energy : -5.06660264192976E+00 psp_core : 1.91065368635041E-02 local_psp : -1.96041514473884E+01 non_local_psp : 2.81174928001976E+00 internal : -9.16246649391606E+00 '-kT*entropy' : -1.64601968693430E-02 total_energy : -9.17892669078540E+00 total_energy_eV : -2.49771297605761E+02 band_energy : -6.79335665771049E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.86710769E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.89086881E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.91383682E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.0273E+02 GPa] - sigma(1 1)= -2.02037250E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.02736326E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.03412068E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr amu 1.40067400E+01 densty1 4.00000000E-01 densty2 5.50000000E-01 densty3 6.00000000E-01 densty4 6.10000000E-01 densty5 6.50000000E-01 densty6 8.00000000E-01 densty7 1.00000000E+00 densty8 1.20000000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 2.00000000E+01 Hartree enunit 2 etotal1 -8.3121300235E+00 etotal2 -1.0023591412E+01 etotal3 -1.0090049965E+01 etotal4 -1.0086320934E+01 etotal5 -1.0041879597E+01 etotal6 -9.7333445043E+00 etotal7 -9.3889446452E+00 etotal8 -9.1789266908E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart5 -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 intxc 1 jdtset 1 2 3 4 5 6 7 8 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 4 ndtset 8 ngfft 30 30 30 nkpt 1 nline 5 nstep 1 nsym 8 ntypat 1 occ1 2.000000 2.000730 0.500264 0.499006 occ2 2.000000 1.498295 0.757812 0.743893 occ3 2.000000 1.206803 0.900729 0.892467 occ4 2.000000 1.175559 0.915936 0.908505 occ5 2.000000 1.101780 0.952885 0.945335 occ6 2.000000 1.045562 0.979968 0.974470 occ7 2.000000 1.042475 0.982226 0.975299 occ8 2.000000 1.052969 0.979389 0.967642 occopt 4 spgroup 47 strten1 4.4317911967E-03 4.3794137197E-03 4.3784567255E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.6671293019E-03 1.6209571347E-03 1.6071770545E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 2.3742857500E-04 1.8757971108E-04 1.8636004119E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -2.8823137530E-05 -7.7678936481E-05 -7.7980428383E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 -1.0087737640E-03 -1.0572072375E-03 -1.0527031324E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 -3.7578350753E-03 -3.7837362806E-03 -3.7934412838E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 -5.7941755761E-03 -5.8261265636E-03 -5.8260381498E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten8 -6.8671076921E-03 -6.8908688147E-03 -6.9138368225E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -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 toldfe 1.00000000E-06 Hartree tsmear 2.00000000E-02 Hartree typat 1 znucl 7.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 1.9 wall= 2.2 ================================================================================ Calculation completed. .Delivered 17 WARNINGs and 25 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.9 wall= 2.2