.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_t45-t46-t47/t47.abi - output file -> t47.abo - root for input files -> t46o - root for output files -> t47o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 1 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 2 xclevel = 1 - mband = 5 mffmem = 1 mkmem = 1 mpw = 338 nfft = 12000 nkpt = 1 ================================================================================ P This job should need less than 3.882 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.008 Mbytes. P 37 blocks of mpw real(dp) numbers, for 0.095 Mbytes. P 35 blocks of nfft real(dp) numbers, for 3.204 Mbytes. P Additional real(dp) numbers, for 0.337 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 3.882 Mbytes. P Main chain + nonlop.f + opernl.f 3.562 Mbytes. P XC chain 3.725 Mbytes. P mkrho chain 2.921 Mbytes. P fourdp chain 2.718 Mbytes. - parallel k-point chain 2.885 Mbytes. P newvtr chain 3.434 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.043 Mbytes ; DEN or POT disk file : 0.185 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 diemac 1.00000000E+00 ecut 7.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 irdwfk 1 iscf 1 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 5 3 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 15 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 occopt 2 prtvol 10 spgroup 1 toldfe 1.00000000E-12 Hartree typat 1 1 xangst -1.1727785762E+00 -4.3578336881E-07 -5.5734578296E-08 1.1727785762E+00 4.3578336881E-07 5.5734578296E-08 xcart -2.2162303236E+00 -8.2351122032E-07 -1.0532308911E-07 2.2162303236E+00 8.2351122032E-07 1.0532308911E-07 xred -1.8468586030E-01 -1.0293890254E-07 -1.3165386139E-08 1.8468586030E-01 1.0293890254E-07 1.3165386139E-08 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 338, } cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 1, 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)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000 R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000 R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000 Unit cell volume ucvol= 7.6800000E+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 20 20 ecut(hartree)= 7.000 => boxcut(ratio)= 2.09906 --- 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/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t46o_WFK P newkpt: treating 5 bands with npw= 338 for ikpt= 1 by node 0 P newkpt: treating 3 bands with npw= 338 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 675.000 675.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 1, nstep: 15, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.6731754560742 -8.673E+00 2.550E-18 3.601E-12 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 ETOT 2 -8.6731752244948 2.316E-07 1.346E-11 2.772E-04 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03853 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35847 -0.22271 -0.09773 -0.03853 -0.03853 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32306 -0.19328 -0.08156 Fermi (or HOMO) energy (eV) = -1.04857 Average Vxc (eV)= -6.09120 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75460 -6.06032 -2.65928 -1.04857 -1.04857 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79105 -5.25942 -2.21932 scfeig : Operator expectation value -1.6556E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -6.7918E-01 scfeig : Convergence criterion value (->0 at convergency) -2.3613E-02 ETOT 3 -8.6731751864812 3.801E-08 4.037E-10 3.709E-04 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03852 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35846 -0.22269 -0.09770 -0.03852 -0.03852 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32306 -0.19326 -0.08154 Fermi (or HOMO) energy (eV) = -1.04815 Average Vxc (eV)= -6.09125 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75415 -6.05974 -2.65856 -1.04815 -1.04815 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79080 -5.25880 -2.21871 scfeig : Operator expectation value -1.8281E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -1.0262E+00 scfeig : Convergence criterion value (->0 at convergency) -1.9809E-01 ETOT 4 -8.6731749033365 2.831E-07 2.985E-09 1.323E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03851 Average Vxc (hartree)= -0.22385 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35845 -0.22267 -0.09768 -0.03851 -0.03851 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32304 -0.19324 -0.08152 Fermi (or HOMO) energy (eV) = -1.04798 Average Vxc (eV)= -6.09138 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75387 -6.05921 -2.65806 -1.04798 -1.04798 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.79047 -5.25825 -2.21821 scfeig : Operator expectation value -3.3246E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -2.7542E+00 scfeig : Convergence criterion value (->0 at convergency) -4.2962E-01 ETOT 5 -8.6731746604875 2.428E-07 2.526E-09 2.140E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03850 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35842 -0.22265 -0.09767 -0.03850 -0.03850 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32302 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04756 Average Vxc (eV)= -6.09153 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75318 -6.05872 -2.65763 -1.04756 -1.04756 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78978 -5.25775 -2.21779 scfeig : Operator expectation value -4.5902E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.6365E+00 scfeig : Convergence criterion value (->0 at convergency) -4.6240E-02 ETOT 6 -8.6731746181170 4.237E-08 1.774E-10 2.257E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03850 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35842 -0.22265 -0.09767 -0.03850 -0.03850 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04751 Average Vxc (eV)= -6.09157 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75302 -6.05872 -2.65766 -1.04751 -1.04751 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78962 -5.25776 -2.21782 scfeig : Operator expectation value -4.7485E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7516E+00 scfeig : Convergence criterion value (->0 at convergency) -3.1320E-03 ETOT 7 -8.6731746132928 4.824E-09 7.584E-12 2.269E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04748 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75297 -6.05873 -2.65768 -1.04748 -1.04748 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78956 -5.25777 -2.21783 scfeig : Operator expectation value -4.7632E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7635E+00 scfeig : Convergence criterion value (->0 at convergency) -2.2518E-04 ETOT 8 -8.6731746119130 1.380E-09 6.937E-13 2.272E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04748 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75295 -6.05873 -2.65769 -1.04748 -1.04748 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78955 -5.25777 -2.21784 scfeig : Operator expectation value -4.7666E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7667E+00 scfeig : Convergence criterion value (->0 at convergency) -2.0436E-05 ETOT 9 -8.6731746115349 3.781E-10 6.904E-14 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04748 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75295 -6.05873 -2.65769 -1.04748 -1.04748 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7675E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7675E+00 scfeig : Convergence criterion value (->0 at convergency) -1.9607E-06 ETOT 10 -8.6731746114350 9.995E-11 6.958E-15 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75295 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7678E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7678E+00 scfeig : Convergence criterion value (->0 at convergency) -2.0559E-07 ETOT 11 -8.6731746114054 2.960E-11 7.373E-16 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75295 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7678E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7678E+00 scfeig : Convergence criterion value (->0 at convergency) -2.1984E-08 ETOT 12 -8.6731746113971 8.244E-12 7.995E-17 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7679E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7679E+00 scfeig : Convergence criterion value (->0 at convergency) -2.4330E-09 ETOT 13 -8.6731746113946 2.544E-12 8.856E-18 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7679E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7679E+00 scfeig : Convergence criterion value (->0 at convergency) -2.6978E-10 ETOT 14 -8.6731746113938 8.047E-13 9.891E-19 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7679E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7679E+00 scfeig : Convergence criterion value (->0 at convergency) -3.0483E-11 ETOT 15 -8.6731746113935 2.363E-13 1.115E-19 2.273E-03 prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 scfeig : Operator expectation value -4.7679E+00 (extremal eigenvalue * diemix) scfeig : Inverse of renormalization factor -3.7679E+00 scfeig : Convergence criterion value (->0 at convergency) -3.3924E-12 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53919288E-04 sigma(3 2)= 1.68289191E-15 sigma(2 2)= 1.11135830E-04 sigma(3 1)= -2.17488471E-11 sigma(3 3)= 1.11135830E-04 sigma(2 1)= 9.68906184E-11 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 8.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 8.0000000, ] lattice_lengths: [ 12.00000, 8.00000, 8.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6800000E+02 convergence: {deltae: 2.363E-13, res2: 2.273E-03, residm: 1.115E-19, diffor: null, } etotal : -8.67317461E+00 entropy : 0.00000000E+00 fermie : -3.84939643E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.53919288E-04, 9.68906184E-11, -2.17488471E-11, ] - [ 9.68906184E-11, 1.11135830E-04, 1.68289191E-15, ] - [ -2.17488471E-11, 1.68289191E-15, 1.11135830E-04, ] pressure_GPa: -4.6700E+00 xred : - [ -1.8469E-01, -1.0294E-07, -1.3165E-08, Si] - [ 1.8469E-01, 1.0294E-07, 1.3165E-08, Si] cartesian_forces: # hartree/bohr - [ -1.10896509E-05, 3.36030411E-08, 5.11342797E-09, ] - [ 1.10896509E-05, -3.36030411E-08, -5.11342797E-09, ] force_length_stats: {min: 1.10897030E-05, max: 1.10897030E-05, mean: 1.10897030E-05, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.00000 0.941102 0.605112 1.546214 0.335991 2 2.00000 0.942543 0.605386 1.547930 0.337157 --------------------------------------------------------------------- Sum: 1.883646 1.210498 3.094143 0.673148 Total magnetization (from the atomic spheres): 0.673148 Total magnetization (exact up - dn): 2.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.461E-21; max= 11.149E-20 0.0000 0.0000 0.0000 1 9.48516E-20 kpt; spin; max resid(k); each band: 8.48E-20 5.73E-21 9.49E-20 7.43E-21 7.50E-21 0.0000 0.0000 0.0000 2 1.11487E-19 kpt; spin; max resid(k); each band: 1.02E-19 6.13E-21 1.11E-19 reduced coordinates (array xred) for 2 atoms -0.184685860300 -0.000000102939 -0.000000013165 0.184685860300 0.000000102939 0.000000013165 rms dE/dt= 1.0844E-04; max dE/dt= 2.6563E-04; dE/dt below (all hartree) 1 0.000265628587 -0.000000268838 -0.000000040918 2 -0.000000523034 0.000000268811 0.000000040897 cartesian coordinates (angstrom) at end: 1 -1.17277857623516 -0.00000043578337 -0.00000005573458 2 1.17277857623516 0.00000043578337 0.00000005573458 cartesian forces (hartree/bohr) at end: 1 -0.00001108965087 0.00000003360304 0.00000000511343 2 0.00001108965087 -0.00000003360304 -0.00000000511343 frms,max,avg= 6.4026430E-06 1.1089651E-05 -1.105E-05 1.666E-12 1.311E-12 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00057025272788 0.00000172793770 0.00000026294302 2 0.00057025272788 -0.00000172793770 -0.00000026294302 frms,max,avg= 3.2923711E-04 5.7025273E-04 -5.680E-04 8.568E-11 6.741E-11 e/A length scales= 12.000000000000 8.000000000000 8.000000000000 bohr = 6.350126503080 4.233417668720 4.233417668720 angstroms prteigrs : about to open file t47o_EIG Fermi (or HOMO) energy (hartree) = -0.03849 Average Vxc (hartree)= -0.22386 Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35841 -0.22265 -0.09767 -0.03849 -0.03849 Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32301 -0.19322 -0.08150 Fermi (or HOMO) energy (eV) = -1.04747 Average Vxc (eV)= -6.09158 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP: kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.75294 -6.05873 -2.65769 -1.04747 -1.04747 Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN: kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.78954 -5.25777 -2.21784 Total charge density [el/Bohr^3] ) Maximum= 8.1301E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 8.1280E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 1.5936E-04 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 1.6655E-04 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 8.0000E+00 Spin up density [el/Bohr^3] ) Maximum= 4.0116E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.0106E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 7.4250E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 7.7809E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 5.0000E+00 Spin down density [el/Bohr^3] ) Maximum= 4.1184E-02 at reduced coord. 0.0333 0.0000 0.0000 )Next maximum= 4.1173E-02 at reduced coord. 0.9667 0.0000 0.0000 ) Minimum= 8.5108E-05 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= 8.8738E-05 at reduced coord. 0.0333 0.5000 0.5000 Integrated= 3.0000E+00 Magnetization (spin up - spin down) [el/Bohr^3] ) Maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.1000 )Next maximum= 1.8797E-02 at reduced coord. 0.1333 0.1500 0.9000 ) Minimum= -1.8053E-03 at reduced coord. 0.3000 0.0000 0.0000 )Next minimum= -1.8051E-03 at reduced coord. 0.7000 0.0000 0.0000 Integrated= 2.0000E+00 Relative magnetization (=zeta, between -1 and 1) ) Maximum= 6.2767E-01 at reduced coord. 0.0000 0.3500 0.3000 )Next maximum= 6.2767E-01 at reduced coord. 0.0000 0.3000 0.3500 ) Minimum= -6.8137E-02 at reduced coord. 0.0000 0.5000 0.5000 )Next minimum= -6.7221E-02 at reduced coord. 0.5000 0.5000 0.5000 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.53918649768308E+00 hartree : 1.45934092244597E+00 xc : -3.21819921316635E+00 Ewald energy : -5.59006397620961E+00 psp_core : 2.98722879456821E-02 local_psp : -5.84110951489669E+00 non_local_psp : 1.94779838480438E+00 total_energy : -8.67317461139354E+00 total_energy_eV : -2.36009083635436E+02 band_energy : -1.35345828356958E+00 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 7.721434027358 0.000001565601 0.000000200233 2 -7.721434027358 -0.000001565601 -0.000000200233 nonlocal contribution to red. grads 1 0.435721905091 0.000000220992 0.000000841727 2 -0.436810539295 -0.000000219702 -0.000000841031 local psp contribution to red. grads 1 -8.074355716715 -0.000002115224 -0.000001261687 2 8.068760936844 0.000002112466 0.000001260672 core charge xc contribution to reduced grads 1 -0.085998475236 -0.000000033634 -0.000000058440 2 0.086013434356 0.000000033445 0.000000058243 residual contribution to red. grads 1 0.003463888090 0.000000093427 0.000000237250 2 0.003469672419 -0.000000091797 -0.000000236754 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53919288E-04 sigma(3 2)= 1.68289191E-15 sigma(2 2)= 1.11135830E-04 sigma(3 1)= -2.17488471E-11 sigma(3 3)= 1.11135830E-04 sigma(2 1)= 9.68906184E-11 -Cartesian components of stress tensor (GPa) [Pressure= -4.6700E+00 GPa] - sigma(1 1)= 7.47056213E+00 sigma(3 2)= 4.95123811E-11 - sigma(2 2)= 3.26972845E+00 sigma(3 1)= -6.39873067E-07 - sigma(3 3)= 3.26972845E+00 sigma(2 1)= 2.85061993E-06 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.2000000000E+01 8.0000000000E+00 8.0000000000E+00 Bohr amu 2.80855000E+01 diemac 1.00000000E+00 ecut 7.00000000E+00 Hartree enunit 2 etotal -8.6731746114E+00 fcart -1.1089650871E-05 3.3603041096E-08 5.1134279743E-09 1.1089650871E-05 -3.3603041096E-08 -5.1134279743E-09 - fftalg 312 intxc 1 irdwfk 1 iscf 1 istwfk 2 kptopt 0 P mkmem 1 natom 2 nband 5 3 ngfft 30 20 20 nkpt 1 nline 3 nspden 2 nsppol 2 nstep 15 nsym 1 ntime 10 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 occopt 2 prtvol 10 spgroup 1 strten 2.5391928838E-04 1.1113582994E-04 1.1113582987E-04 1.6828919112E-15 -2.1748847146E-11 9.6890618390E-11 toldfe 1.00000000E-12 Hartree typat 1 1 xangst -1.1727785762E+00 -4.3578336881E-07 -5.5734578296E-08 1.1727785762E+00 4.3578336881E-07 5.5734578296E-08 xcart -2.2162303236E+00 -8.2351122032E-07 -1.0532308911E-07 2.2162303236E+00 8.2351122032E-07 1.0532308911E-07 xred -1.8468586030E-01 -1.0293890254E-07 -1.3165386139E-08 1.8468586030E-01 1.0293890254E-07 1.3165386139E-08 znucl 14.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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= 0.7 wall= 0.7 ================================================================================ Calculation completed. .Delivered 31 WARNINGs and 4 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.7 wall= 0.7