Version 4.4.4 of ABINIT (sequential version, prepared for a P6/Linux computer) Copyright (C) 1998-2004 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.htm for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Tue 28 Feb 2006. - input file -> sio2_stish_opt.in - output file -> sio2_stish_optx.out - root for input files -> sio2_stish_optxi - root for output files -> sio2_stish_optxo Symmetries : space group P4_2/m n m (#136); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 5 ixc = 3 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 48 mkmem = 9 mpssoang= 3 mpw = 3935 mqgrid = 1201 natom = 6 nfft = 69120 nkpt = 9 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 24.958 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 8.648 Mbytes ; DEN or POT disk file : 0.529 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.8992470000E+00 7.8992470000E+00 5.0414130000E+00 Bohr amu 2.80855000E+01 1.59994000E+01 diemac 4.00000000E+00 dilatmx 1.01000000E+00 ecut 4.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree ionmov 2 ixc 3 kpt 1.25000000E-01 1.25000000E-01 8.33333333E-02 3.75000000E-01 1.25000000E-01 8.33333333E-02 3.75000000E-01 3.75000000E-01 8.33333333E-02 1.25000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 4.16666667E-01 3.75000000E-01 1.25000000E-01 4.16666667E-01 3.75000000E-01 3.75000000E-01 4.16666667E-01 kptrlen 3.02484780E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 6 P mkmem 9 natom 6 nband 16 ngfft 48 48 30 nkpt 9 nstep 60 nsym 16 ntime 10 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optcell 2 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 -1 0 0 0 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tolvrs 1.00000000E-08 typat 1 2 1 2 2 2 wtk 0.08333 0.16667 0.08333 0.08333 0.16667 0.08333 0.08333 0.16667 0.08333 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2820371285E+00 1.2820371285E+00 0.0000000000E+00 2.0900507474E+00 2.0900507474E+00 1.3339004349E+00 8.0801361896E-01 3.3720878759E+00 1.3339004349E+00 2.8980643664E+00 2.8980643664E+00 0.0000000000E+00 3.3720878759E+00 8.0801361896E-01 1.3339004349E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.4226990549E+00 2.4226990549E+00 0.0000000000E+00 3.9496235000E+00 3.9496235000E+00 2.5207065000E+00 1.5269244451E+00 6.3723225549E+00 2.5207065000E+00 5.4765479451E+00 5.4765479451E+00 0.0000000000E+00 6.3723225549E+00 1.5269244451E+00 2.5207065000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0670000000E-01 3.0670000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 1.9330000000E-01 8.0670000000E-01 5.0000000000E-01 6.9330000000E-01 6.9330000000E-01 0.0000000000E+00 8.0670000000E-01 1.9330000000E-01 5.0000000000E-01 znucl 14.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.8992470 0.0000000 0.0000000 G(1)= 0.1265943 0.0000000 0.0000000 R(2)= 0.0000000 7.8992470 0.0000000 G(2)= 0.0000000 0.1265943 0.0000000 R(3)= 0.0000000 0.0000000 5.0414130 G(3)= 0.0000000 0.0000000 0.1983571 Unit cell volume ucvol= 3.1457461E+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= 48 48 30 ecut(hartree)= 40.804 => boxcut(ratio)= 2.06944 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ./Psps/14si.phoney.mod - pspatm: opening atomic psp file ./Psps/14si.phoney.mod 2 bohr rc 15 hartree ec psp for silicon 8 November 1991 (new) 14.00000 4.00000 980710 znucl, zion, pspdat 5 3 2 2 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.000 0.031 r1 and al (Hamman grid) 0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 2 2.0042666 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 2.0042666 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm: epsatm= -1.82035725 --- l ekb(1:nproj) --> 0 3.773677 10.247662 1 2.166328 2.055393 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is ./Psps/8o.phoney.mod - pspatm: opening atomic psp file ./Psps/8o.phoney.mod Compromise psp for oxygen with rc=1.5 ec=25 double reference 8.00000 6.00000 980710 znucl, zion, pspdat 5 3 1 1 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.000 0.031 r1 and al (Hamman grid) 0 0.000 0.000 2 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 0 1.4915765 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm: epsatm= 1.43569736 --- l ekb(1:nproj) --> 0 5.763361 -1.798421 pspatm: atomic psp has been read and splines computed 6.72663983E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 16 bands with npw= 3935 for ikpt= 1 P newkpt: treating 16 bands with npw= 3913 for ikpt= 2 P newkpt: treating 16 bands with npw= 3907 for ikpt= 3 P newkpt: treating 16 bands with npw= 3911 for ikpt= 4 P newkpt: treating 16 bands with npw= 3916 for ikpt= 5 P newkpt: treating 16 bands with npw= 3915 for ikpt= 6 P newkpt: treating 16 bands with npw= 3920 for ikpt= 7 P newkpt: treating 16 bands with npw= 3914 for ikpt= 8 P newkpt: treating 16 bands with npw= 3908 for ikpt= 9 setup2: Arith. and geom. avg. npw (full set) are 3915.167 3915.161 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -71.642686648891 -7.164E+01 3.518E-01 1.793E+01 2.649E-02 2.649E-02 ETOT 2 -72.067439712413 -4.248E-01 9.777E-04 2.691E+01 4.077E-02 1.427E-02 ETOT 3 -72.075323375793 -7.884E-03 5.796E-05 3.772E+00 1.473E-02 4.610E-04 ETOT 4 -72.076904013685 -1.581E-03 5.486E-06 7.107E-01 4.395E-03 3.934E-03 ETOT 5 -72.076974947824 -7.093E-05 5.955E-07 1.324E-01 2.319E-03 1.615E-03 ETOT 6 -72.076987242952 -1.230E-05 8.018E-08 2.353E-02 5.718E-04 1.043E-03 ETOT 7 -72.076989272616 -2.030E-06 1.332E-08 4.518E-03 1.329E-04 9.105E-04 ETOT 8 -72.076989636420 -3.638E-07 2.281E-09 8.933E-04 3.754E-05 8.729E-04 ETOT 9 -72.076989703006 -6.659E-08 3.979E-10 1.837E-04 1.074E-05 8.622E-04 ETOT 10 -72.076989715649 -1.264E-08 7.355E-11 3.906E-05 3.553E-06 8.586E-04 ETOT 11 -72.076989718125 -2.477E-09 1.408E-11 8.601E-06 1.261E-06 8.574E-04 ETOT 12 -72.076989718628 -5.028E-10 2.913E-12 1.955E-06 4.991E-07 8.569E-04 ETOT 13 -72.076989718734 -1.061E-10 6.173E-13 4.575E-07 2.154E-07 8.567E-04 ETOT 14 -72.076989718763 -2.881E-11 4.629E-13 7.748E-09 1.767E-07 8.565E-04 At SCF step 14 vres2 = 7.75E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.00587188E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.00587188E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.16090053E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8992470000E+00 7.8992470000E+00 5.0414130000E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.1457460848E+02 Bohr^3 lengths= 7.8992470000E+00 7.8992470000E+00 5.0414130000E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.42269905490000E+00 2.42269905490000E+00 0.00000000000000E+00 3.94962350000000E+00 3.94962350000000E+00 2.52070650000000E+00 1.52692444510000E+00 6.37232255490000E+00 2.52070650000000E+00 5.47654794510000E+00 5.47654794510000E+00 0.00000000000000E+00 6.37232255490000E+00 1.52692444510000E+00 2.52070650000000E+00 Cartesian forces (hart/bohr); max,rms= 8.56478E-04 5.70986E-04 (free atoms) 5.42101086242752E-20 1.80700362080917E-20 0.00000000000000E+00 -8.56478320334114E-04 -8.56478320334114E-04 0.00000000000000E+00 5.42101086242752E-20 1.80700362080917E-20 0.00000000000000E+00 8.56478320334114E-04 -8.56478320334113E-04 0.00000000000000E+00 8.56478320334114E-04 8.56478320334113E-04 0.00000000000000E+00 -8.56478320334114E-04 8.56478320334114E-04 0.00000000000000E+00 At the end of Broyden step 0, total energy= -7.20769897187632E+01 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -72.071385148659 -7.207E+01 5.675E-05 1.792E+01 5.816E-05 7.983E-04 ETOT 2 -72.077386291498 -6.001E-03 2.984E-07 8.660E-01 1.061E-03 2.625E-04 ETOT 3 -72.077581342792 -1.951E-04 4.481E-07 6.238E-01 1.577E-04 1.048E-04 ETOT 4 -72.077623637202 -4.229E-05 2.409E-07 1.431E-01 1.651E-03 1.546E-03 ETOT 5 -72.077632616672 -8.979E-06 5.041E-08 3.276E-02 4.707E-04 2.017E-03 ETOT 6 -72.077634484910 -1.868E-06 1.022E-08 7.872E-03 1.669E-04 2.184E-03 ETOT 7 -72.077635024694 -5.398E-07 7.633E-09 1.085E-04 1.487E-04 2.332E-03 ETOT 8 -72.077635034510 -9.815E-09 9.360E-11 1.330E-05 4.251E-05 2.290E-03 ETOT 9 -72.077635035520 -1.010E-09 8.151E-12 1.426E-06 2.233E-06 2.292E-03 ETOT 10 -72.077635035813 -2.930E-10 1.647E-12 3.673E-07 5.348E-06 2.287E-03 ETOT 11 -72.077635035838 -2.512E-11 5.778E-13 4.099E-08 3.736E-06 2.291E-03 ETOT 12 -72.077635035840 -1.791E-12 2.510E-14 6.906E-10 8.668E-08 2.291E-03 At SCF step 12 vres2 = 6.91E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.95187232E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.95187232E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.56996141E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8517123678E+00 7.8517123678E+00 5.0087310240E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.0878519781E+02 Bohr^3 lengths= 7.8517123678E+00 7.8517123678E+00 5.0087310240E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) 3.27427014918827E-19 -1.09142338306276E-19 0.00000000000000E+00 2.40726885884250E+00 2.40726885884250E+00 0.00000000000000E+00 3.92585618390203E+00 3.92585618390203E+00 2.50436551197545E+00 1.51858732505953E+00 6.33312504274453E+00 2.50436551197545E+00 5.44444350896157E+00 5.44444350896157E+00 0.00000000000000E+00 6.33312504274453E+00 1.51858732505953E+00 2.50436551197545E+00 Cartesian forces (hart/bohr); max,rms= 2.29059E-03 1.52706E-03 (free atoms) -1.44560289664734E-19 7.22801448323670E-20 0.00000000000000E+00 -2.29058936068066E-03 -2.29058936068067E-03 0.00000000000000E+00 -1.44560289664734E-19 7.22801448323670E-20 0.00000000000000E+00 2.29058936068067E-03 -2.29058936068067E-03 0.00000000000000E+00 2.29058936068067E-03 2.29058936068066E-03 0.00000000000000E+00 -2.29058936068067E-03 2.29058936068067E-03 0.00000000000000E+00 At the end of Broyden step 1, total energy= -7.20776350358400E+01 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -72.077566805558 -7.208E+01 6.311E-03 4.000E-01 7.230E-03 9.521E-03 ETOT 2 -72.077660336164 -9.353E-05 4.002E-07 5.063E-02 7.964E-03 1.557E-03 ETOT 3 -72.077677707071 -1.737E-05 2.664E-07 1.964E-02 2.314E-03 3.870E-03 ETOT 4 -72.077681811555 -4.104E-06 2.164E-07 1.112E-03 2.158E-03 1.713E-03 ETOT 5 -72.077682106485 -2.949E-07 1.070E-09 2.368E-04 1.634E-05 1.696E-03 ETOT 6 -72.077682144558 -3.807E-08 3.287E-10 2.644E-05 1.889E-05 1.715E-03 ETOT 7 -72.077682147739 -3.182E-09 5.384E-11 5.119E-07 2.140E-05 1.694E-03 ETOT 8 -72.077682147773 -3.324E-11 2.550E-13 7.469E-08 6.279E-07 1.695E-03 ETOT 9 -72.077682147774 -1.023E-12 9.053E-15 3.631E-08 1.440E-07 1.695E-03 ETOT 10 -72.077682147777 -3.155E-12 2.258E-14 4.987E-09 5.625E-08 1.695E-03 At SCF step 10 vres2 = 4.99E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.65982304E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.65982304E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.18150808E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8448657680E+00 7.8448657680E+00 5.0097452016E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.0830933300E+02 Bohr^3 lengths= 7.8448657680E+00 7.8448657680E+00 5.0097452016E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) -4.73856012728794E-19 5.38104896959210E-21 0.00000000000000E+00 2.40275978153034E+00 2.40275978153035E+00 0.00000000000000E+00 3.92243288400384E+00 3.92243288400384E+00 2.50487260080581E+00 1.51967310247349E+00 6.32519266553418E+00 2.50487260080581E+00 5.44210598647732E+00 5.44210598647732E+00 0.00000000000000E+00 6.32519266553418E+00 1.51967310247349E+00 2.50487260080581E+00 Cartesian forces (hart/bohr); max,rms= 1.69466E-03 1.12977E-03 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.69465802768312E-03 -1.69465802768312E-03 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.69465802768312E-03 -1.69465802768312E-03 0.00000000000000E+00 1.69465802768312E-03 1.69465802768312E-03 0.00000000000000E+00 -1.69465802768312E-03 1.69465802768312E-03 0.00000000000000E+00 At the end of Broyden step 2, total energy= -7.20776821477768E+01 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -72.077237744847 -7.208E+01 2.121E+01 2.074E+00 1.928E-02 2.097E-02 ETOT 2 -72.077676334550 -4.386E-04 6.453E-06 1.361E-01 2.113E-02 1.514E-04 ETOT 3 -72.077709435612 -3.310E-05 9.367E-07 1.066E-01 4.519E-03 4.367E-03 ETOT 4 -72.077730819049 -2.138E-05 9.058E-07 9.805E-03 4.286E-03 8.076E-05 ETOT 5 -72.077734010476 -3.191E-06 1.076E-08 1.310E-03 1.020E-04 2.124E-05 ETOT 6 -72.077734263848 -2.534E-07 2.389E-09 1.510E-04 6.575E-05 4.451E-05 ETOT 7 -72.077734286386 -2.254E-08 4.071E-10 1.062E-06 5.992E-05 1.541E-05 ETOT 8 -72.077734286412 -2.537E-11 1.469E-12 8.062E-07 1.687E-06 1.710E-05 ETOT 9 -72.077734286518 -1.059E-10 4.851E-13 1.443E-07 8.372E-07 1.626E-05 ETOT 10 -72.077734286539 -2.183E-11 1.215E-13 7.147E-09 4.633E-08 1.621E-05 At SCF step 10 vres2 = 7.15E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90009938E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.90009938E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.20893413E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8313264392E+00 7.8313264392E+00 5.0172007375E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.0770328461E+02 Bohr^3 lengths= 7.8313264392E+00 7.8313264392E+00 5.0172007375E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) 1.07735092011980E-18 1.41505712715484E-18 0.00000000000000E+00 2.39236823416117E+00 2.39236823416117E+00 0.00000000000000E+00 3.91566321958575E+00 3.91566321958575E+00 2.50860036875921E+00 1.52329498542457E+00 6.30803145374690E+00 2.50860036875921E+00 5.43895820501033E+00 5.43895820501033E+00 0.00000000000000E+00 6.30803145374690E+00 1.52329498542458E+00 2.50860036875921E+00 Cartesian forces (hart/bohr); max,rms= 1.62147E-05 1.08098E-05 (free atoms) 0.00000000000000E+00 -5.64688631502867E-22 0.00000000000000E+00 1.62146747121548E-05 1.62146747121548E-05 0.00000000000000E+00 0.00000000000000E+00 -5.64688631502867E-22 0.00000000000000E+00 -1.62146747121548E-05 1.62146747121548E-05 0.00000000000000E+00 -1.62146747121548E-05 -1.62146747121548E-05 0.00000000000000E+00 1.62146747121548E-05 -1.62146747121548E-05 0.00000000000000E+00 At the end of Broyden step 3, total energy= -7.20777342865395E+01 Ha. BROYDEN STEP NUMBER 4 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -72.077733259080 -7.208E+01 1.746E-09 3.625E-03 8.351E-06 7.864E-06 ETOT 2 -72.077734273567 -1.014E-06 8.158E-11 5.991E-04 2.982E-05 2.195E-05 ETOT 3 -72.077734497889 -2.243E-07 5.228E-10 1.531E-04 9.378E-06 1.257E-05 ETOT 4 -72.077734509347 -1.146E-08 1.182E-10 2.163E-05 2.414E-05 1.157E-05 ETOT 5 -72.077734510839 -1.491E-09 1.384E-11 3.010E-06 4.684E-06 1.625E-05 ETOT 6 -72.077734511018 -1.793E-10 1.474E-12 4.818E-07 1.723E-06 1.798E-05 ETOT 7 -72.077734511047 -2.856E-11 2.084E-13 7.280E-08 3.744E-07 1.835E-05 ETOT 8 -72.077734511050 -3.737E-12 2.707E-14 1.229E-08 1.911E-07 1.854E-05 ETOT 9 -72.077734511051 -1.990E-13 4.461E-15 1.942E-09 3.067E-08 1.857E-05 At SCF step 9 vres2 = 1.94E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.22884717E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.22884717E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.53771261E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8317251208E+00 7.8317251208E+00 5.0180240925E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.0778511610E+02 Bohr^3 lengths= 7.8317251208E+00 7.8317251208E+00 5.0180240925E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) -1.34016309705282E-20 -2.92619480532320E-20 0.00000000000000E+00 2.39252261703182E+00 2.39252261703182E+00 0.00000000000000E+00 3.91586256038124E+00 3.91586256038124E+00 2.50901204626614E+00 1.52333994334942E+00 6.30838517741306E+00 2.50901204626614E+00 5.43920250373066E+00 5.43920250373066E+00 0.00000000000000E+00 6.30838517741306E+00 1.52333994334942E+00 2.50901204626614E+00 Cartesian forces (hart/bohr); max,rms= 1.85729E-05 1.23819E-05 (free atoms) 0.00000000000000E+00 -1.12937726300573E-21 0.00000000000000E+00 1.85729030284230E-05 1.85729030284230E-05 0.00000000000000E+00 0.00000000000000E+00 -1.12937726300573E-21 0.00000000000000E+00 -1.85729030284230E-05 1.85729030284230E-05 0.00000000000000E+00 -1.85729030284230E-05 -1.85729030284230E-05 0.00000000000000E+00 1.85729030284230E-05 -1.85729030284230E-05 0.00000000000000E+00 At the end of Broyden step 4, total energy= -7.20777345110506E+01 Ha. BROYDEN STEP NUMBER 5 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -72.077734506731 -7.208E+01 1.154E-09 8.193E-05 2.229E-07 1.880E-05 ETOT 2 -72.077734527558 -2.083E-08 1.468E-12 1.380E-05 1.611E-05 2.690E-06 ETOT 3 -72.077734531287 -3.729E-09 1.141E-11 7.988E-06 4.626E-06 7.315E-06 ETOT 4 -72.077734532090 -8.032E-10 1.690E-11 1.059E-06 3.004E-07 7.616E-06 ETOT 5 -72.077734532176 -8.616E-11 1.564E-12 1.460E-07 1.210E-06 8.826E-06 ETOT 6 -72.077734532180 -4.192E-12 9.658E-14 6.425E-08 1.945E-07 9.020E-06 ETOT 7 -72.077734532186 -5.997E-12 5.277E-14 1.098E-08 4.236E-07 9.444E-06 ETOT 8 -72.077734532189 -2.743E-12 1.135E-14 2.032E-10 9.247E-09 9.453E-06 At SCF step 8 vres2 = 2.03E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.62779410E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.62779410E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.64463336E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.8316243141E+00 7.8316243141E+00 5.0183394466E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 3.0779653483E+02 Bohr^3 lengths= 7.8316243141E+00 7.8316243141E+00 5.0183394466E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) 2.58009519049140E-22 -6.45927502959858E-21 0.00000000000000E+00 2.39250963749812E+00 2.39250963749812E+00 0.00000000000000E+00 3.91581215706657E+00 3.91581215706657E+00 2.50916972328503E+00 1.52330251956844E+00 6.30832179456469E+00 2.50916972328503E+00 5.43911467663501E+00 5.43911467663501E+00 0.00000000000000E+00 6.30832179456469E+00 1.52330251956844E+00 2.50916972328503E+00 Cartesian forces (hart/bohr); max,rms= 9.45300E-06 6.30200E-06 (free atoms) -2.82344315751433E-22 0.00000000000000E+00 0.00000000000000E+00 9.45299524699725E-06 9.45299524699725E-06 0.00000000000000E+00 -2.82344315751433E-22 0.00000000000000E+00 0.00000000000000E+00 -9.45299524699725E-06 9.45299524699725E-06 0.00000000000000E+00 -9.45299524699725E-06 -9.45299524699725E-06 0.00000000000000E+00 9.45299524699725E-06 -9.45299524699725E-06 0.00000000000000E+00 At the end of Broyden step 5, total energy= -7.20777345321890E+01 Ha. At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 3.6278E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.4692E-15; max= 1.1353E-14 0.1250 0.1250 0.0833 1 8.16921E-15 kpt; spin; max resid(k); each band: 2.98E-15 3.49E-15 2.56E-15 1.11E-15 4.61E-15 4.52E-15 8.17E-15 7.66E-15 1.92E-15 2.27E-15 1.70E-15 1.57E-15 2.73E-15 4.27E-15 1.75E-15 1.18E-15 0.3750 0.1250 0.0833 1 8.89471E-15 kpt; spin; max resid(k); each band: 5.55E-15 5.51E-15 2.99E-15 1.80E-15 4.59E-15 5.20E-15 7.71E-15 7.89E-15 8.89E-15 6.77E-15 3.65E-15 8.52E-15 2.46E-15 7.00E-15 2.69E-15 4.17E-15 0.3750 0.3750 0.0833 1 8.82082E-15 kpt; spin; max resid(k); each band: 5.68E-15 4.27E-15 7.68E-15 5.64E-15 5.36E-15 5.92E-15 8.77E-15 6.54E-15 3.06E-15 8.01E-15 4.17E-15 3.81E-15 8.16E-15 8.82E-15 2.19E-15 4.22E-15 0.1250 0.1250 0.2500 1 1.13530E-14 kpt; spin; max resid(k); each band: 3.57E-15 3.11E-15 2.21E-15 1.24E-15 4.08E-15 4.41E-15 3.73E-15 1.01E-14 4.33E-15 5.22E-15 2.98E-15 1.14E-14 4.48E-15 4.04E-15 2.36E-15 2.08E-15 0.3750 0.1250 0.2500 1 1.02807E-14 kpt; spin; max resid(k); each band: 4.76E-15 4.60E-15 2.15E-15 1.53E-15 4.34E-15 4.43E-15 5.11E-15 5.44E-15 1.03E-14 7.53E-15 2.70E-15 7.39E-15 2.81E-15 6.43E-15 2.20E-15 3.11E-15 0.3750 0.3750 0.2500 1 1.12388E-14 kpt; spin; max resid(k); each band: 4.40E-15 3.35E-15 5.41E-15 3.76E-15 4.64E-15 4.76E-15 1.12E-14 9.07E-15 3.94E-15 2.84E-15 2.93E-15 1.87E-15 5.92E-15 7.51E-15 1.87E-15 3.92E-15 0.1250 0.1250 0.4167 1 6.64849E-15 kpt; spin; max resid(k); each band: 3.95E-15 2.98E-15 1.60E-15 1.38E-15 4.08E-15 4.77E-15 4.45E-15 5.45E-15 4.11E-15 3.37E-15 3.15E-15 3.75E-15 6.65E-15 4.10E-15 3.66E-15 3.57E-15 0.3750 0.1250 0.4167 1 7.42314E-15 kpt; spin; max resid(k); each band: 3.04E-15 2.17E-15 2.67E-15 1.76E-15 4.73E-15 5.82E-15 3.98E-15 5.91E-15 6.50E-15 4.71E-15 3.51E-15 3.68E-15 7.42E-15 5.98E-15 4.76E-15 3.97E-15 0.3750 0.3750 0.4167 1 8.72510E-15 kpt; spin; max resid(k); each band: 2.12E-15 1.46E-15 2.18E-15 2.38E-15 3.54E-15 3.78E-15 8.57E-15 8.73E-15 3.28E-15 1.82E-15 2.62E-15 1.41E-15 5.70E-15 7.38E-15 2.10E-15 3.11E-15 reduced coordinates (array xred) for 6 atoms 0.000000000000 0.000000000000 0.000000000000 0.305493412545 0.305493412545 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.194506587455 0.805493412545 0.500000000000 0.694506587455 0.694506587455 0.000000000000 0.805493412545 0.194506587455 0.500000000000 rms dE/dt= 4.9355E-05; max dE/dt= 7.4032E-05; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000074032307 -0.000074032307 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000074032307 -0.000074032307 0.000000000000 5 0.000074032307 0.000074032307 0.000000000000 6 -0.000074032307 0.000074032307 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.27699347045713 1.27699347045713 0.00000000000000 3 2.09005074744013 2.09005074744013 1.33390043491543 4 0.81305727698300 3.36704421789727 1.33390043491543 5 2.90310802442313 2.90310802442313 0.00000000000000 6 3.36704421789727 0.81305727698300 1.33390043491543 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000937207147 0.00000937207147 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 -0.00000937207147 0.00000937207147 0.00000000000000 5 -0.00000937207147 -0.00000937207147 0.00000000000000 6 0.00000937207147 -0.00000937207147 0.00000000000000 frms,max,avg= 6.2480476E-06 9.3720715E-06 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 0.00048193126053 0.00048193126053 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 -0.00048193126053 0.00048193126053 0.00000000000000 5 -0.00048193126053 -0.00048193126053 0.00000000000000 6 0.00048193126053 -0.00048193126053 0.00000000000000 frms,max,avg= 3.2128751E-04 4.8193126E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.831624314133 7.831624314133 5.018339446570 bohr = 4.144317110586 4.144317110586 2.655590871184 angstroms Fermi (or HOMO) energy (hartree) = 0.37452 Average Vxc (hartree)= -0.45648 Eigenvalues (hartree) for nkpt= 9 k points: kpt# 1, nband= 16, wtk= 0.08333, kpt= 0.1250 0.1250 0.0833 (reduced coord) -0.43535 -0.32443 -0.30280 -0.27567 -0.01037 0.11898 0.13997 0.16877 0.17565 0.21024 0.24962 0.25235 0.27764 0.33233 0.34389 0.37452 kpt# 2, nband= 16, wtk= 0.16667, kpt= 0.3750 0.1250 0.0833 (reduced coord) -0.41125 -0.36835 -0.29348 -0.27705 0.02093 0.07015 0.16136 0.19482 0.20187 0.22208 0.24849 0.25869 0.26468 0.28973 0.33707 0.35069 kpt# 3, nband= 16, wtk= 0.08333, kpt= 0.3750 0.3750 0.0833 (reduced coord) -0.39128 -0.36720 -0.31368 -0.29789 0.05836 0.08810 0.15739 0.18714 0.20984 0.23164 0.23371 0.25530 0.26435 0.29702 0.30980 0.33106 kpt# 4, nband= 16, wtk= 0.08333, kpt= 0.1250 0.1250 0.2500 (reduced coord) -0.40842 -0.31230 -0.28928 -0.27501 -0.00075 0.09920 0.12975 0.15747 0.17706 0.17966 0.19919 0.20592 0.23352 0.32183 0.32577 0.35371 kpt# 5, nband= 16, wtk= 0.16667, kpt= 0.3750 0.1250 0.2500 (reduced coord) -0.38640 -0.34845 -0.28386 -0.27431 0.03385 0.06658 0.10775 0.12609 0.16795 0.18901 0.23595 0.25111 0.25978 0.29970 0.32230 0.34389 kpt# 6, nband= 16, wtk= 0.08333, kpt= 0.3750 0.3750 0.2500 (reduced coord) -0.36884 -0.34845 -0.29868 -0.28801 0.04030 0.04653 0.13985 0.14261 0.15897 0.19302 0.20874 0.25327 0.28140 0.31220 0.31511 0.33799 kpt# 7, nband= 16, wtk= 0.08333, kpt= 0.1250 0.1250 0.4167 (reduced coord) -0.36210 -0.31798 -0.27503 -0.27374 0.00870 0.05932 0.10375 0.12127 0.13713 0.16439 0.20165 0.23420 0.24667 0.29220 0.29263 0.30856 kpt# 8, nband= 16, wtk= 0.16667, kpt= 0.3750 0.1250 0.4167 (reduced coord) -0.34668 -0.32621 -0.28022 -0.27734 0.01553 0.04238 0.08312 0.10721 0.12580 0.15283 0.23177 0.25307 0.27673 0.30030 0.30846 0.32392 kpt# 9, nband= 16, wtk= 0.08333, kpt= 0.3750 0.3750 0.4167 (reduced coord) -0.33664 -0.32719 -0.28159 -0.28109 -0.00800 0.00432 0.08790 0.09341 0.15324 0.20779 0.20955 0.25735 0.30238 0.31008 0.31582 0.33035 ,Min el dens= 1.5462E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 1.5462E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.9008E-01 el/bohr^3 at reduced coord. 0.2500 0.8333 0.5000 , next max= 9.9008E-01 el/bohr^3 at reduced coord. 0.1667 0.7500 0.5000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.95529052898637E+01 Hartree energy = 1.53776375223269E+01 XC energy =-1.68327755828074E+01 Ewald energy =-6.43946120648464E+01 PspCore energy = 2.18541765890335E-01 Loc. psp. energy=-6.47775009588870E+01 NL psp energy= 8.77806949627083E+00 >>>>>>>>> Etotal=-7.20777345321890E+01 Other information on the energy : Total energy(eV)=-1.96133494824432E+03 ; Band energy (Ha)= 2.2492898193E+00 -------------------------------------------------------------------------------- rms coord change= 8.0439E-04 atom, delta coord (reduced): 1 0.000000000000 0.000000000000 0.000000000000 2 -0.001206587455 -0.001206587455 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.001206587455 -0.001206587455 0.000000000000 5 0.001206587455 0.001206587455 0.000000000000 6 -0.001206587455 0.001206587455 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.62779410E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.62779410E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.64463336E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.5027E-03 GPa] - sigma(1 1)= 1.06733373E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.06733373E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.83867777E-03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.8316243141E+00 7.8316243141E+00 5.0183394466E+00 Bohr amu 2.80855000E+01 1.59994000E+01 diemac 4.00000000E+00 dilatmx 1.01000000E+00 ecut 4.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal -7.2077734532E+01 fcart -2.8234431575E-22 0.0000000000E+00 0.0000000000E+00 9.4529952470E-06 9.4529952470E-06 0.0000000000E+00 -2.8234431575E-22 0.0000000000E+00 0.0000000000E+00 -9.4529952470E-06 9.4529952470E-06 0.0000000000E+00 -9.4529952470E-06 -9.4529952470E-06 0.0000000000E+00 9.4529952470E-06 -9.4529952470E-06 0.0000000000E+00 ionmov 2 ixc 3 kpt 1.25000000E-01 1.25000000E-01 8.33333333E-02 3.75000000E-01 1.25000000E-01 8.33333333E-02 3.75000000E-01 3.75000000E-01 8.33333333E-02 1.25000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 1.25000000E-01 1.25000000E-01 4.16666667E-01 3.75000000E-01 1.25000000E-01 4.16666667E-01 3.75000000E-01 3.75000000E-01 4.16666667E-01 kptrlen 3.02484780E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 6 P mkmem 9 natom 6 nband 16 ngfft 48 48 30 nkpt 9 nstep 60 nsym 16 ntime 10 ntypat 2 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 optcell 2 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 136 strten 3.6277940994E-07 3.6277940994E-07 -1.6446333603E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 -1 0 0 0 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tolvrs 1.00000000E-08 typat 1 2 1 2 2 2 wtk 0.08333 0.16667 0.08333 0.08333 0.16667 0.08333 0.08333 0.16667 0.08333 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.2660615768E+00 1.2660615768E+00 0.0000000000E+00 2.0721585553E+00 2.0721585553E+00 1.3277954356E+00 8.0609697851E-01 3.3382201321E+00 1.3277954356E+00 2.8782555338E+00 2.8782555338E+00 0.0000000000E+00 3.3382201321E+00 8.0609697851E-01 1.3277954356E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.3925096375E+00 2.3925096375E+00 0.0000000000E+00 3.9158121571E+00 3.9158121571E+00 2.5091697233E+00 1.5233025196E+00 6.3083217946E+00 2.5091697233E+00 5.4391146766E+00 5.4391146766E+00 0.0000000000E+00 6.3083217946E+00 1.5233025196E+00 2.5091697233E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0549341255E-01 3.0549341255E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 1.9450658745E-01 8.0549341255E-01 5.0000000000E-01 6.9450658745E-01 6.9450658745E-01 0.0000000000E+00 8.0549341255E-01 1.9450658745E-01 5.0000000000E-01 znucl 14.00000 8.00000 ================================================================================ - Total cpu time (s,m,h): 953.7 15.89 0.265 - Total wall clock time (s,m,h): 2038.5 33.98 0.566 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - nonlop(apply) 383.096 40.2 771.865 37.9 53842 - fourwf(pot) 317.794 33.3 638.956 31.3 53842 - nonlop(forces) 95.938 10.1 190.753 9.4 9072 - projbd 56.331 5.9 109.303 5.4 86084 - fourwf(den) 30.771 3.2 63.155 3.1 9072 - cgwf-O(npw) 22.370 2.3 45.608 2.2 -1 - nonlop(stress) 14.300 1.5 28.642 1.4 864 - vtowfk(ssdiag) 11.960 1.3 91.108 4.5 -1 - getghc-other 6.720 0.7 14.886 0.7 -1 - vtorho-kpt loop 2.420 0.3 19.338 0.9 63 - vtowfk(contrib) 1.170 0.1 17.812 0.9 567 - vtowfk (1) 0.190 0.0 10.594 0.5 567 - status 0.120 0.0 67.750 3.3 10453 - 44 others 8.390 0.9 24.597 1.2 - subtotal 951.570 99.8 2094.367 102.7 ================================================================================ Calculation completed. Delivered 6 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 953.7 wall= 2038.6