.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 12h12 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t132/t132.abi - output file -> t132.abo - root for input files -> t132i - root for output files -> t132o DATASET 1 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4 lnmax = 4 mgfft = 160 mpssoang = 2 mqgrid = 7797 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 4 mpw = 7711 nfft = 144000 nkpt = 4 ================================================================================ P This job should need less than 50.907 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.826 Mbytes ; DEN or POT disk file : 1.101 Mbytes. ================================================================================ DATASET 2 : space group P3 m 1 (#156); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4 lnmax = 4 mgfft = 160 mpssoang = 2 mqgrid = 7797 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 4 mpw = 7711 nfft = 144000 nkpt = 4 ================================================================================ P This job should need less than 50.907 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.826 Mbytes ; DEN or POT disk file : 1.101 Mbytes. ================================================================================ DATASET 3 : space group P3 m 1 (#156); Bravais hP (primitive hexag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4 lnmax = 4 mgfft = 160 mpssoang = 2 mqgrid = 7797 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1 xclevel = 1 - mband = 6 mffmem = 1 mkmem = 4 mpw = 7711 nfft = 144000 nkpt = 4 ================================================================================ P This job should need less than 50.907 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.826 Mbytes ; DEN or POT disk file : 1.101 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 4.7347378646E+00 4.7347378646E+00 2.5000000000E+01 Bohr amu 1.08110000E+01 1.40067400E+01 chksymbreak 0 chksymtnons 0 ecut 4.80000000E+01 Hartree - fftalg 312 icutcoul 2 istwfk 2 0 0 6 ixc 7 jdtset 1 2 3 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 kptrlatt 1 0 0 0 6 0 0 0 1 kptrlen 4.73473786E+00 P mkmem 4 natom 2 nband 6 ndtset 3 ngfft 30 30 160 nkpt 4 nstep 50 nsym1 12 nsym2 6 nsym3 6 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 6.1232339957E-17 1.0605752387E-16 1.0000000000E+00 spgroup1 187 spgroup2 156 spgroup3 156 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 symafm3 1 1 1 1 1 1 symrel1 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolwfr 1.00000000E-10 typat 1 2 vcutgeo 1.0000000 1.0000000 0.0000000 wtk 0.16667 0.33333 0.33333 0.16667 xangst1 -1.2527550505E-10 1.4465599714E+00 0.0000000000E+00 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xangst2 -1.2527548339E-10 1.4465599714E+00 1.3229430215E-03 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xangst3 -1.2527548331E-10 1.4465599714E+00 2.6458860429E-03 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xcart1 -2.3673639571E-10 2.7336021808E+00 0.0000000000E+00 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xcart2 -2.3673635477E-10 2.7336021808E+00 2.5000000000E-03 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xcart3 -2.3673635462E-10 2.7336021808E+00 5.0000000000E-03 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xred1 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 xred2 3.3333333330E-01 6.6666666670E-01 1.0000000000E-04 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 xred3 3.3333333330E-01 6.6666666670E-01 2.0000000000E-04 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 znucl 5.00000 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. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7711, } cutoff_energies: {ecut: 48.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.7347379 0.0000000 0.0000000 G(1)= 0.2112049 0.1219392 0.0000000 R(2)= -2.3673689 4.1004033 0.0000000 G(2)= 0.0000000 0.2438785 0.0000000 R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000 0.0400000 Unit cell volume ucvol= 4.8535837E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 160 ecut(hartree)= 48.000 => boxcut(ratio)= 2.03311 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/B.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/B.psp8 - B ONCVPSP-3.3.0 r_core= 1.20849 1.20849 - 5.00000 3.00000 171101 znucl, zion, pspdat 8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 2.90000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 extension_switch 1 pspatm : epsatm= 3.19369224 --- l ekb(1:nproj) --> 0 8.437831 1.245441 1 -3.670611 -0.766497 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/N.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/N.psp8 - N ONCVPSP-3.3.0 r_core= 1.20551 1.35824 - 7.00000 5.00000 171101 znucl, zion, pspdat 8 -1012 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 extension_switch 1 pspatm : epsatm= 5.30777697 --- l ekb(1:nproj) --> 0 7.408032 0.617798 1 -4.361519 -1.032581 pspatm: atomic psp has been read and splines computed 6.80117537E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 7720.500 7720.412 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -13.272901147741 -1.327E+01 7.631E-02 3.371E+03 ETOT 2 -13.342679207513 -6.978E-02 3.570E-03 7.275E+02 ETOT 3 -13.349070103890 -6.391E-03 2.166E-03 9.716E+02 ETOT 4 -13.357158728002 -8.089E-03 2.861E-04 5.329E+02 ETOT 5 -13.357406908363 -2.482E-04 1.308E-04 3.684E+02 ETOT 6 -13.357430710859 -2.380E-05 1.893E-05 2.496E+02 ETOT 7 -13.357465913227 -3.520E-05 5.845E-05 1.028E+02 ETOT 8 -13.357491558330 -2.565E-05 1.459E-04 1.522E+00 ETOT 9 -13.357495802305 -4.244E-06 4.683E-05 2.932E-01 ETOT 10 -13.357496714126 -9.118E-07 2.104E-06 6.072E-02 ETOT 11 -13.357496896302 -1.822E-07 1.026E-06 3.500E-03 ETOT 12 -13.357496906127 -9.825E-09 1.050E-07 7.090E-05 ETOT 13 -13.357496907207 -1.080E-09 1.941E-08 2.318E-06 ETOT 14 -13.357496907270 -6.331E-11 2.869E-09 5.289E-08 ETOT 15 -13.357496907296 -2.563E-11 5.867E-10 7.769E-09 ETOT 16 -13.357496907280 1.557E-11 8.277E-11 4.031E-09 At SCF step 16 max residual= 8.28E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44939892E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44939892E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44532717E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 4.7347379, 0.0000000, 0.0000000, ] - [ -2.3673689, 4.1004033, 0.0000000, ] - [ 0.0000000, 0.0000000, 25.0000000, ] lattice_lengths: [ 4.73474, 4.73474, 25.00000, ] lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 4.8535837E+02 convergence: {deltae: 1.557E-11, res2: 4.031E-09, residm: 8.277E-11, diffor: null, } etotal : -1.33574969E+01 entropy : 0.00000000E+00 fermie : -2.68139722E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.44939892E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.44939892E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.44532717E-02, ] pressure_GPa: -1.3087E+03 xred : - [ 3.3333E-01, 6.6667E-01, 0.0000E+00, B] - [ 6.6667E-01, 3.3333E-01, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ 5.68699958E-29, -3.28339074E-29, -1.27285967E-60, ] - [ -5.68699958E-29, 3.28339074E-29, 1.27285967E-60, ] force_length_stats: {min: 6.56678147E-29, max: 6.56678147E-29, mean: 6.56678147E-29, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.56074517 2 2.00000 5.76170115 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 55.608E-12; max= 82.773E-12 reduced coordinates (array xred) for 2 atoms 0.333333333300 0.666666666700 0.000000000000 0.666666666633 0.333333333367 0.000000000000 rms dE/dt= 3.1092E-28; max dE/dt= 5.3853E-28; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.00000000012528 1.44655997144413 0.00000000000000 2 1.25275768318039 0.72327998575823 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 3.7913331E-29 5.6869996E-29 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.9495817E-27 2.9243725E-27 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 4.734737864632 4.734737864632 25.000000000000 bohr = 2.505515366611 2.505515366611 13.229430214750 angstroms prteigrs : about to open file t132o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.26814 Average Vxc (hartree)= -0.12124 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 6, wtk= 0.16667, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.87209 -0.42871 -0.27754 -0.27754 -0.05161 -0.00367 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 9.69432106730815E+00 hartree : 5.47982427996931E+01 xc : -4.30707635852876E+00 Ewald energy : 4.47131870807201E+01 psp_core : 0.00000000000000E+00 local_psp : -1.16904808754083E+02 non_local_psp : -1.35136274239004E+00 total_energy : -1.33574969072804E+01 total_energy_eV : -3.63475975752771E+02 band_energy : -3.86528793911356E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44939892E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44939892E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44532717E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3087E+03 GPa] - sigma(1 1)= 1.30905814E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.30905814E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.30786019E+03 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7711, } cutoff_energies: {ecut: 48.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.7347379 0.0000000 0.0000000 G(1)= 0.2112049 0.1219392 0.0000000 R(2)= -2.3673689 4.1004033 0.0000000 G(2)= 0.0000000 0.2438785 0.0000000 R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000 0.0400000 Unit cell volume ucvol= 4.8535837E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 160 ecut(hartree)= 48.000 => boxcut(ratio)= 2.03311 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 7720.500 7720.412 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -13.272890888577 -1.327E+01 7.642E-02 3.373E+03 ETOT 2 -13.342676749199 -6.979E-02 3.587E-03 7.278E+02 ETOT 3 -13.349084546801 -6.408E-03 2.169E-03 9.709E+02 ETOT 4 -13.357157168501 -8.073E-03 2.863E-04 5.329E+02 ETOT 5 -13.357404984186 -2.478E-04 1.296E-04 3.703E+02 ETOT 6 -13.357429253818 -2.427E-05 1.909E-05 2.548E+02 ETOT 7 -13.357463802619 -3.455E-05 5.655E-05 1.076E+02 ETOT 8 -13.357490564443 -2.676E-05 1.425E-04 2.269E+00 ETOT 9 -13.357495179243 -4.615E-06 5.013E-05 3.465E-01 ETOT 10 -13.357495804917 -6.257E-07 1.500E-06 1.277E-01 ETOT 11 -13.357496202931 -3.980E-07 1.277E-06 5.258E-03 ETOT 12 -13.357496209439 -6.508E-09 1.623E-07 8.676E-04 ETOT 13 -13.357496219381 -9.942E-09 3.801E-08 1.217E-04 ETOT 14 -13.357496219454 -7.321E-11 5.498E-09 8.519E-05 ETOT 15 -13.357496219494 -3.985E-11 1.274E-09 6.250E-05 ETOT 16 -13.357496219528 -3.446E-11 2.010E-10 3.971E-05 ETOT 17 -13.357496219584 -5.528E-11 1.239E-10 8.448E-06 ETOT 18 -13.357496219592 -8.292E-12 9.623E-11 3.188E-07 At SCF step 18 max residual= 9.62E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44940231E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44940231E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44533015E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 4.7347379, 0.0000000, 0.0000000, ] - [ -2.3673689, 4.1004033, 0.0000000, ] - [ 0.0000000, 0.0000000, 25.0000000, ] lattice_lengths: [ 4.73474, 4.73474, 25.00000, ] lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 4.8535837E+02 convergence: {deltae: -8.292E-12, res2: 3.188E-07, residm: 9.623E-11, diffor: null, } etotal : -1.33574962E+01 entropy : 0.00000000E+00 fermie : -2.68139567E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.44940231E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.44940231E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.44533015E-02, ] pressure_GPa: -1.3087E+03 xred : - [ 3.3333E-01, 6.6667E-01, 1.0000E-04, B] - [ 6.6667E-01, 3.3333E-01, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -5.54534748E-04, ] - [ -0.00000000E+00, -0.00000000E+00, 5.54534748E-04, ] force_length_stats: {min: 5.54534748E-04, max: 5.54534748E-04, mean: 5.54534748E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.55988192 2 2.00000 5.76169120 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 61.286E-12; max= 96.226E-12 reduced coordinates (array xred) for 2 atoms 0.333333333300 0.666666666700 0.000100000000 0.666666666633 0.333333333367 0.000000000000 rms dE/dt= 8.0041E-03; max dE/dt= 1.3802E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.013802377592 2 0.000000000000 0.000000000000 -0.013924359826 cartesian coordinates (angstrom) at end: 1 -0.00000000012528 1.44655997144413 0.00132294302147 2 1.25275768318039 0.72327998575823 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00055453474836 2 -0.00000000000000 -0.00000000000000 0.00055453474836 frms,max,avg= 3.2016079E-04 5.5453475E-04 0.000E+00 0.000E+00 2.440E-06 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.02851532087235 2 -0.00000000000000 -0.00000000000000 0.02851532087235 frms,max,avg= 1.6463328E-02 2.8515321E-02 0.000E+00 0.000E+00 1.255E-04 e/A length scales= 4.734737864632 4.734737864632 25.000000000000 bohr = 2.505515366611 2.505515366611 13.229430214750 angstroms prteigrs : about to open file t132o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.26814 Average Vxc (hartree)= -0.12124 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 6, wtk= 0.16667, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.87209 -0.42870 -0.27754 -0.27754 -0.05161 -0.00367 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 9.69428108162586E+00 hartree : 5.47982240951093E+01 xc : -4.30707060246228E+00 Ewald energy : 4.47131768568718E+01 psp_core : 0.00000000000000E+00 local_psp : -1.16904758461376E+02 non_local_psp : -1.35134918936053E+00 total_energy : -1.33574962195919E+01 total_energy_eV : -3.63475957039814E+02 band_energy : -3.86528149710213E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44940231E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44940231E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44533015E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3087E+03 GPa] - sigma(1 1)= 1.30905913E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.30905913E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.30786106E+03 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 4, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7711, } cutoff_energies: {ecut: 48.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 4.7347379 0.0000000 0.0000000 G(1)= 0.2112049 0.1219392 0.0000000 R(2)= -2.3673689 4.1004033 0.0000000 G(2)= 0.0000000 0.2438785 0.0000000 R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000 0.0400000 Unit cell volume ucvol= 4.8535837E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 160 ecut(hartree)= 48.000 => boxcut(ratio)= 2.03311 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 7720.500 7720.412 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -13.272887142255 -1.327E+01 7.652E-02 3.373E+03 ETOT 2 -13.342677215378 -6.979E-02 3.588E-03 7.279E+02 ETOT 3 -13.349084714672 -6.407E-03 2.166E-03 9.709E+02 ETOT 4 -13.357154942086 -8.070E-03 2.866E-04 5.329E+02 ETOT 5 -13.357402923857 -2.480E-04 1.298E-04 3.703E+02 ETOT 6 -13.357427227293 -2.430E-05 1.911E-05 2.548E+02 ETOT 7 -13.357461699156 -3.447E-05 5.650E-05 1.076E+02 ETOT 8 -13.357488483087 -2.678E-05 1.426E-04 2.265E+00 ETOT 9 -13.357493110660 -4.628E-06 5.012E-05 3.476E-01 ETOT 10 -13.357493742050 -6.314E-07 1.504E-06 1.276E-01 ETOT 11 -13.357494140113 -3.981E-07 1.280E-06 5.163E-03 ETOT 12 -13.357494146996 -6.883E-09 1.631E-07 7.365E-04 ETOT 13 -13.357494156558 -9.562E-09 3.789E-08 4.705E-05 ETOT 14 -13.357494156595 -3.655E-11 5.488E-09 2.857E-05 ETOT 15 -13.357494156622 -2.704E-11 1.268E-09 2.019E-05 ETOT 16 -13.357494156625 -2.606E-12 1.765E-10 1.460E-05 ETOT 17 -13.357494156638 -1.380E-11 8.917E-11 5.768E-06 At SCF step 17 max residual= 8.92E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44940117E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44940117E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44533025E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 4.7347379, 0.0000000, 0.0000000, ] - [ -2.3673689, 4.1004033, 0.0000000, ] - [ 0.0000000, 0.0000000, 25.0000000, ] lattice_lengths: [ 4.73474, 4.73474, 25.00000, ] lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12) lattice_volume: 4.8535837E+02 convergence: {deltae: -1.380E-11, res2: 5.768E-06, residm: 8.917E-11, diffor: null, } etotal : -1.33574942E+01 entropy : 0.00000000E+00 fermie : -2.68140193E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.44940117E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.44940117E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.44533025E-02, ] pressure_GPa: -1.3087E+03 xred : - [ 3.3333E-01, 6.6667E-01, 2.0000E-04, B] - [ 6.6667E-01, 3.3333E-01, 0.0000E+00, N] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -1.10531833E-03, ] - [ -0.00000000E+00, -0.00000000E+00, 1.10531833E-03, ] force_length_stats: {min: 1.10531833E-03, max: 1.10531833E-03, mean: 1.10531833E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 3.56043387 2 2.00000 5.76168523 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 58.632E-12; max= 89.168E-12 reduced coordinates (array xred) for 2 atoms 0.333333333300 0.666666666700 0.000200000000 0.666666666633 0.333333333367 0.000000000000 rms dE/dt= 1.5954E-02; max dE/dt= 2.7424E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.027424459968 2 0.000000000000 0.000000000000 -0.027841456544 cartesian coordinates (angstrom) at end: 1 -0.00000000012528 1.44655997144413 0.00264588604295 2 1.25275768318039 0.72327998575823 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00110531833023 2 -0.00000000000000 -0.00000000000000 0.00110531833023 frms,max,avg= 6.3815584E-04 1.1053183E-03 0.000E+00 0.000E+00 8.340E-06 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.05683774902468 2 -0.00000000000000 -0.00000000000000 0.05683774902468 frms,max,avg= 3.2815290E-02 5.6837749E-02 0.000E+00 0.000E+00 4.289E-04 e/A length scales= 4.734737864632 4.734737864632 25.000000000000 bohr = 2.505515366611 2.505515366611 13.229430214750 angstroms prteigrs : about to open file t132o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.26814 Average Vxc (hartree)= -0.12124 Eigenvalues (hartree) for nkpt= 4 k points: kpt# 1, nband= 6, wtk= 0.16667, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.87209 -0.42871 -0.27754 -0.27754 -0.05161 -0.00366 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 9.69427506596167E+00 hartree : 5.47981966828624E+01 xc : -4.30706874012069E+00 Ewald energy : 4.47131461853788E+01 psp_core : 0.00000000000000E+00 local_psp : -1.16904696742973E+02 non_local_psp : -1.35134660774767E+00 total_energy : -1.33574941566385E+01 total_energy_eV : -3.63475900903997E+02 band_energy : -3.86528046737475E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.44940117E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.44940117E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.44533025E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3087E+03 GPa] - sigma(1 1)= 1.30905880E+03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.30905880E+03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.30786109E+03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 4.7347378646E+00 4.7347378646E+00 2.5000000000E+01 Bohr amu 1.08110000E+01 1.40067400E+01 chksymbreak 0 chksymtnons 0 ecut 4.80000000E+01 Hartree etotal1 -1.3357496907E+01 etotal2 -1.3357496220E+01 etotal3 -1.3357494157E+01 fcart1 5.6869995766E-29 -3.2833907364E-29 -1.2728596738E-60 -5.6869995766E-29 3.2833907364E-29 1.2728596738E-60 fcart2 -0.0000000000E+00 -0.0000000000E+00 -5.5453474836E-04 -0.0000000000E+00 -0.0000000000E+00 5.5453474836E-04 fcart3 -0.0000000000E+00 -0.0000000000E+00 -1.1053183302E-03 -0.0000000000E+00 -0.0000000000E+00 1.1053183302E-03 - fftalg 312 icutcoul 2 istwfk 2 0 0 6 ixc 7 jdtset 1 2 3 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 kptrlatt 1 0 0 0 6 0 0 0 1 kptrlen 4.73473786E+00 P mkmem 4 natom 2 nband 6 ndtset 3 ngfft 30 30 160 nkpt 4 nstep 50 nsym1 12 nsym2 6 nsym3 6 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 6.1232339957E-17 1.0605752387E-16 1.0000000000E+00 spgroup1 187 spgroup2 156 spgroup3 156 strten1 4.4493989240E-02 4.4493989240E-02 4.4453271700E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 4.4494023110E-02 4.4494023110E-02 4.4453301544E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 4.4494011726E-02 4.4494011726E-02 4.4453302526E-02 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 1 1 symafm3 1 1 1 1 1 1 symrel1 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolwfr 1.00000000E-10 typat 1 2 vcutgeo 1.0000000 1.0000000 0.0000000 wtk 0.16667 0.33333 0.33333 0.16667 xangst1 -1.2527550505E-10 1.4465599714E+00 0.0000000000E+00 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xangst2 -1.2527548339E-10 1.4465599714E+00 1.3229430215E-03 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xangst3 -1.2527548331E-10 1.4465599714E+00 2.6458860429E-03 1.2527576832E+00 7.2327998576E-01 0.0000000000E+00 xcart1 -2.3673639571E-10 2.7336021808E+00 0.0000000000E+00 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xcart2 -2.3673635477E-10 2.7336021808E+00 2.5000000000E-03 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xcart3 -2.3673635462E-10 2.7336021808E+00 5.0000000000E-03 2.3673689321E+00 1.3668010905E+00 0.0000000000E+00 xred1 3.3333333330E-01 6.6666666670E-01 0.0000000000E+00 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 xred2 3.3333333330E-01 6.6666666670E-01 1.0000000000E-04 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 xred3 3.3333333330E-01 6.6666666670E-01 2.0000000000E-04 6.6666666663E-01 3.3333333337E-01 0.0000000000E+00 znucl 5.00000 7.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [3] 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. 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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: - - [5] 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= 32.3 wall= 32.4 ================================================================================ Calculation completed. .Delivered 5 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 32.3 wall= 32.4