.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/v1/Input/t43.in - output file -> t43.out - root for input files -> t43i - root for output files -> t43o ================================================================================ --ingeobld: echo values of variables connected to objects -------- nobj 2 objan 3 objaat 1 2 3 objarf 4 1 1 objaro 0.000000000 90.00000000 0.000000000 0.000000000 objatr 0.000000000 0.000000000 20.00000000 5.000000000 5.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 objaax 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 1.000000000 objbn 8 objbat 4 5 6 7 8 9 10 11 objbrf 2 2 2 objbro 0.000000000 0.000000000 0.000000000 0.000000000 objbtr 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 0.000000000 0.000000000 0.000000000 10.00000000 Cartesian coordinates of the primitive atoms 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 2.500000000 0.000000000 0.000000000 0.000000000 0.000000000 2.500000000 2.500000000 2.500000000 5.000000000 5.000000000 0.000000000 7.500000000 7.500000000 2.500000000 5.000000000 0.000000000 5.000000000 7.500000000 2.500000000 7.500000000 0.000000000 5.000000000 5.000000000 2.500000000 7.500000000 7.500000000 -2.000000000 2.000000000 -2.000000000 2.000000000 -2.000000000 -2.000000000 3.000000000 7.000000000 -2.000000000 7.000000000 3.000000000 -2.000000000 8.000000000 2.000000000 -2.000000000 12.00000000 -2.000000000 -2.000000000 13.00000000 7.000000000 -2.000000000 17.00000000 3.000000000 -2.000000000 -2.000000000 12.00000000 -2.000000000 2.000000000 8.000000000 -2.000000000 3.000000000 17.00000000 -2.000000000 7.000000000 13.00000000 -2.000000000 8.000000000 12.00000000 -2.000000000 12.00000000 8.000000000 -2.000000000 13.00000000 17.00000000 -2.000000000 17.00000000 13.00000000 -2.000000000 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 = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 152 mffmem = 1 P mgfft = 27 mkmem = 1 mpssoang= 3 mpw = 203 mqgrid = 3001 natom = 92 nfft = 8748 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1 ================================================================================ P This job should need less than 5.337 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.005 Mbytes. P 351 blocks of mpw real*8 numbers, for 0.544 Mbytes. P 24 blocks of nfft real*8 numbers, for 1.602 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real*8 numbers, for 2.421 Mbytes. P With residue estimated to be 0.765 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 5.337 Mbytes. P Main chain + nonlop.f + opernl.f 5.157 Mbytes. P XC chain 4.070 Mbytes. P mkrho chain 3.756 Mbytes. P fourdp chain 3.604 Mbytes. P newvtr chain 3.588 Mbytes. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.473 Mbytes ; DEN or POT disk file : 0.069 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 2.0000000000E+01 2.0000000000E+01 3.0000000000E+01 Bohr amu 1.00794000E+00 1.59994000E+01 2.80855000E+01 diemac 1.00000000E+00 ecut 8.00000000E-01 Hartree enunit 2 intxc 1 istwfk 2 P mkmem 1 natom 92 nband 152 ngfft 18 18 27 nkpt 1 nline 1 nnsclo 1 nsym 1 ntypat 3 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 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 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 2.000000 2.000000 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6.2500000000E-01 1.2500000000E-01 4.1666666667E-01 1.2500000000E-01 6.2500000000E-01 4.1666666667E-01 6.2500000000E-01 6.2500000000E-01 4.1666666667E-01 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 3.3333333333E-01 7.5000000000E-01 2.5000000000E-01 3.3333333333E-01 2.5000000000E-01 7.5000000000E-01 3.3333333333E-01 7.5000000000E-01 7.5000000000E-01 3.3333333333E-01 3.7500000000E-01 3.7500000000E-01 8.3333333333E-02 8.7500000000E-01 3.7500000000E-01 8.3333333333E-02 3.7500000000E-01 8.7500000000E-01 8.3333333333E-02 8.7500000000E-01 8.7500000000E-01 8.3333333333E-02 3.7500000000E-01 3.7500000000E-01 4.1666666667E-01 8.7500000000E-01 3.7500000000E-01 4.1666666667E-01 3.7500000000E-01 8.7500000000E-01 4.1666666667E-01 8.7500000000E-01 8.7500000000E-01 4.1666666667E-01 2.5000000000E-01 0.0000000000E+00 1.6666666667E-01 7.5000000000E-01 0.0000000000E+00 1.6666666667E-01 2.5000000000E-01 5.0000000000E-01 1.6666666667E-01 7.5000000000E-01 5.0000000000E-01 1.6666666667E-01 2.5000000000E-01 0.0000000000E+00 5.0000000000E-01 7.5000000000E-01 0.0000000000E+00 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 3.7500000000E-01 1.2500000000E-01 2.5000000000E-01 8.7500000000E-01 1.2500000000E-01 2.5000000000E-01 3.7500000000E-01 6.2500000000E-01 2.5000000000E-01 8.7500000000E-01 6.2500000000E-01 2.5000000000E-01 3.7500000000E-01 1.2500000000E-01 5.8333333333E-01 8.7500000000E-01 1.2500000000E-01 5.8333333333E-01 3.7500000000E-01 6.2500000000E-01 5.8333333333E-01 8.7500000000E-01 6.2500000000E-01 5.8333333333E-01 0.0000000000E+00 2.5000000000E-01 1.6666666667E-01 5.0000000000E-01 2.5000000000E-01 1.6666666667E-01 0.0000000000E+00 7.5000000000E-01 1.6666666667E-01 5.0000000000E-01 7.5000000000E-01 1.6666666667E-01 0.0000000000E+00 2.5000000000E-01 5.0000000000E-01 5.0000000000E-01 2.5000000000E-01 5.0000000000E-01 0.0000000000E+00 7.5000000000E-01 5.0000000000E-01 5.0000000000E-01 7.5000000000E-01 5.0000000000E-01 1.2500000000E-01 3.7500000000E-01 2.5000000000E-01 6.2500000000E-01 3.7500000000E-01 2.5000000000E-01 1.2500000000E-01 8.7500000000E-01 2.5000000000E-01 6.2500000000E-01 8.7500000000E-01 2.5000000000E-01 1.2500000000E-01 3.7500000000E-01 5.8333333333E-01 6.2500000000E-01 3.7500000000E-01 5.8333333333E-01 1.2500000000E-01 8.7500000000E-01 5.8333333333E-01 6.2500000000E-01 8.7500000000E-01 5.8333333333E-01 -1.0000000000E-01 1.0000000000E-01 -6.6666666667E-02 1.0000000000E-01 -1.0000000000E-01 -6.6666666667E-02 1.5000000000E-01 3.5000000000E-01 -6.6666666667E-02 3.5000000000E-01 1.5000000000E-01 -6.6666666667E-02 4.0000000000E-01 1.0000000000E-01 -6.6666666667E-02 6.0000000000E-01 -1.0000000000E-01 -6.6666666667E-02 6.5000000000E-01 3.5000000000E-01 -6.6666666667E-02 8.5000000000E-01 1.5000000000E-01 -6.6666666667E-02 -1.0000000000E-01 6.0000000000E-01 -6.6666666667E-02 1.0000000000E-01 4.0000000000E-01 -6.6666666667E-02 1.5000000000E-01 8.5000000000E-01 -6.6666666667E-02 3.5000000000E-01 6.5000000000E-01 -6.6666666667E-02 4.0000000000E-01 6.0000000000E-01 -6.6666666667E-02 6.0000000000E-01 4.0000000000E-01 -6.6666666667E-02 6.5000000000E-01 8.5000000000E-01 -6.6666666667E-02 8.5000000000E-01 6.5000000000E-01 -6.6666666667E-02 znucl 1.00000 8.00000 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000 R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000 R(3)= 0.0000000 0.0000000 30.0000000 G(3)= 0.0000000 0.0000000 0.0333333 Unit cell volume ucvol= 1.2000000E+04 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= 18 18 27 ecut(hartree)= 0.800 => boxcut(ratio)= 2.15249 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/8o.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/8o.pspnc Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994 8.00000 6.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg pspatm: epsatm= 1.57752239 --- l ekb(1:nproj) --> 0 5.670783 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/14si.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/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 2.97805916E+04 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 152 bands with npw= 203 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 405.000 405.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -287.75863194558 -2.878E+02 7.296E-02 1.037E+04 1.609E+00 1.609E+00 cartesian forces (ha/bohr); non-corrected avg= -4.14E-04 4.57E-04 4.46E-02 1 -6.74807981708E-01 -6.44996349407E-01 1.60924324887E+00 2 6.32094352325E-01 -6.57674065190E-01 1.56031069531E+00 3 6.23921300643E-01 6.63938232275E-01 1.57344954353E+00 4 -6.12535971066E-01 6.82094694798E-01 1.60367919717E+00 5 7.28991204909E-01 -5.65078147564E-02 3.72746387313E-01 6 -8.93662191512E-03 7.06643534810E-01 3.38633809604E-01 7 -7.04238776703E-01 6.97181548885E-02 3.48665202828E-01 8 -1.48963552395E-02 -7.10301678980E-01 3.40444399052E-01 9 -6.39280690575E-02 6.93054945806E-01 3.61508196246E-01 10 -7.14503406804E-01 4.93615785439E-03 3.52718663787E-01 11 5.41760805867E-02 -7.46885941085E-01 3.54997887183E-01 12 7.22962712472E-01 3.44277389375E-02 3.45934367165E-01 13 6.60673929949E-03 -9.60585170925E-04 1.26721780435E-01 14 1.01854829269E-03 1.29361701579E-02 4.83117297796E-02 15 4.98870443804E-03 -2.69103968724E-03 5.23498672671E-02 16 -4.40835753051E-03 -2.58672555973E-03 1.03846131608E-01 17 -1.33345398391E-02 -1.01131959170E-02 -1.09511531925E-01 18 6.45547687391E-04 7.63400471065E-03 -4.70314768209E-02 19 5.29842486138E-03 -1.12145419918E-02 -4.34332056585E-02 20 -1.74108864827E-03 -6.81078008918E-03 -1.11909405128E-01 21 -1.23821064385E-02 -2.33172978612E-02 -1.99606448147E-01 22 -2.43127997699E-02 -3.50697516671E-03 -1.95337337665E-01 23 -1.05245155071E-02 -2.32277076383E-02 -1.73436866265E-01 24 -1.02278321859E-02 1.49325126737E-03 -1.86079714624E-01 25 -7.30754948934E-03 6.71930346189E-03 -2.26715948282E-03 26 -1.75132274940E-02 -1.90898457111E-02 -1.12594054824E-02 27 -2.71336804423E-02 -9.59253562090E-03 -8.40071728188E-03 28 -4.31130686983E-03 5.23235598365E-03 8.14195510072E-04 29 3.63679665656E-03 7.16678734566E-03 2.90488585264E-02 30 -3.28015745322E-03 7.45212606433E-03 8.08350280082E-02 31 8.66395432957E-04 -9.36925675054E-03 8.14349603126E-02 32 1.69012023583E-03 -6.33802016029E-03 4.70346668682E-02 33 -1.26340691761E-03 -3.80862471282E-03 -4.15086066968E-02 34 -5.13433095249E-03 6.65410106452E-04 -3.80944269209E-02 35 -3.77399509146E-03 -4.59680303812E-03 -5.34287655511E-02 36 9.16934781682E-03 9.68718932649E-03 -4.12742978681E-02 37 1.06714121303E-02 1.39032975357E-02 -1.73756515358E-01 38 9.04826737085E-03 1.81645375513E-02 -1.78592459420E-01 39 1.66508893537E-02 7.93214789533E-03 -1.75415432465E-01 40 2.07177017909E-02 5.22318744612E-03 -1.86362641853E-01 41 6.48570807106E-03 8.70026024934E-03 -1.18252151276E-02 42 3.30498440863E-02 1.49449861295E-03 -1.10737958229E-02 43 2.84329705753E-02 1.82832692030E-02 2.32166770185E-03 44 -6.96742467743E-04 5.46080623956E-03 -2.23721649877E-02 45 6.11280087851E-03 -3.47699544211E-03 -1.53005729099E-01 46 3.13152187582E-03 -1.49509910223E-02 -1.58262031207E-01 47 -5.44367916568E-03 2.61074221914E-03 -1.53890000420E-01 48 8.25886672280E-03 -2.55432877388E-03 -1.52449096958E-01 49 3.68472205053E-02 -1.03599057920E-02 4.26293474125E-02 50 -3.39387673229E-02 1.07164255007E-02 3.85384614135E-02 51 -2.45421483871E-02 1.93537858189E-02 3.52854812566E-02 52 3.19903987696E-02 -1.30436423010E-02 5.36214876291E-02 53 2.40945027052E-02 -2.63003111482E-02 -8.04625071127E-02 54 1.50850047657E-02 -3.12019660970E-03 -8.60992863855E-02 55 6.15114445780E-03 -6.33733755931E-03 -1.00285090830E-01 56 1.44515690185E-02 -1.24745653907E-02 -9.08323542868E-02 57 -6.06671547153E-02 6.72790328752E-02 -1.13892922633E-02 58 5.48900676120E-02 -9.28374592327E-02 -8.30313301763E-02 59 9.93008215583E-02 -5.75221903161E-02 -8.81319358161E-02 60 -4.38880997920E-02 4.08848267477E-02 -1.71879332742E-01 61 -7.34096262882E-03 4.69941390044E-03 -1.40217595165E-01 62 -3.21413055453E-03 7.04845917855E-03 -1.50063856153E-01 63 3.82343910229E-03 -5.84903283838E-05 -1.49216310609E-01 64 -3.88152913879E-03 1.82092563156E-03 -1.60767925215E-01 65 -1.51249934783E-02 2.70715821763E-02 1.43038515320E-02 66 9.90248549075E-03 -3.54514487700E-02 3.92112760492E-02 67 1.95152817103E-02 -3.42381926357E-02 2.61837083742E-02 68 -8.65024586202E-03 3.25146176745E-02 3.95113449500E-02 69 -2.82471794244E-02 1.62279075659E-02 -8.03484004570E-02 70 -1.35762446392E-02 5.87447657410E-03 -8.45414626071E-02 71 -9.51050636974E-03 4.71818489010E-03 -1.00332860291E-01 72 -1.52550570274E-02 1.99122822110E-02 -8.34526666556E-02 73 4.85331957852E-02 -5.44661233200E-02 -1.81968729090E-01 74 -3.09234356822E-02 1.04956470778E-01 -6.48915353642E-02 75 -9.58141242916E-02 2.06951462769E-02 -7.98480433474E-02 76 2.99517327722E-02 -3.91644173613E-02 -3.08477292406E-02 77 2.35106824511E-01 -2.31473597968E-01 -3.48669627472E-01 78 -2.25887517740E-01 2.23275700988E-01 -3.47857577411E-01 79 2.41412852788E-01 -2.36863025135E-01 -3.21581847398E-01 80 -2.32228545708E-01 2.26726158848E-01 -3.19626726364E-01 81 2.51310123976E-01 -2.55325960896E-01 -3.36983043926E-01 82 -2.52185921475E-01 2.49240116151E-01 -3.48657787826E-01 83 2.55210391406E-01 -2.50908308939E-01 -3.36947612077E-01 84 -2.50402500228E-01 2.51470663448E-01 -3.42291473455E-01 85 2.47269978630E-01 -2.50861905861E-01 -3.34353787349E-01 86 -2.46269490866E-01 2.53574039778E-01 -3.28451947973E-01 87 2.49844689222E-01 -2.49271845458E-01 -3.45929859289E-01 88 -2.60667093297E-01 2.50322006525E-01 -3.31649319723E-01 89 2.22681436120E-01 -2.27012504664E-01 -3.31120332852E-01 90 -2.22156702881E-01 2.28177384065E-01 -3.36680686358E-01 91 2.28165886389E-01 -2.31870310128E-01 -3.34155166342E-01 92 -2.33156455542E-01 2.31401427197E-01 -3.21185954826E-01 Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00068 10.12318 10.46365 11.46449 11.69226 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 7.296E-02 exceeds tolwfr= 1.000E-16 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.9235E-02; max= 7.2965E-02 0.0000 0.0000 0.0000 1 7.29646E-02 kpt; spin; max resid(k); each band: 6.32E-02 7.03E-02 6.31E-02 6.05E-02 6.61E-02 7.03E-02 6.97E-02 6.49E-02 5.31E-02 6.73E-02 6.23E-02 7.27E-02 7.22E-02 6.92E-02 6.94E-02 6.73E-02 6.64E-02 5.03E-02 6.40E-02 6.22E-02 6.56E-02 5.15E-02 6.37E-02 5.50E-02 6.54E-02 5.94E-02 6.35E-02 7.12E-02 6.40E-02 6.07E-02 6.15E-02 6.67E-02 6.83E-02 6.46E-02 6.94E-02 6.56E-02 6.40E-02 6.51E-02 6.99E-02 7.30E-02 5.98E-02 6.41E-02 5.83E-02 5.41E-02 6.04E-02 5.68E-02 6.67E-02 7.25E-02 6.11E-02 5.99E-02 6.22E-02 6.29E-02 5.63E-02 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0.600000000000 0.400000000000 -0.066666666667 0.650000000000 0.850000000000 -0.066666666667 0.850000000000 0.650000000000 -0.066666666667 rms dE/dt= 7.6502E+00; max dE/dt= 1.4929E+01; dE/dt below (all hartree) 1 13.504442649725 12.890777032117 -49.614395225387 2 -12.633604030931 13.144331347792 -48.146418618705 3 -12.470142997283 -13.287914601506 -48.540584065143 4 12.259002436891 -13.651043851982 -49.447473674382 5 -14.571541082611 1.121006339113 -12.519489378764 6 0.187015453870 -14.142020652213 -11.496112047470 7 14.093058549626 -1.403513053786 -11.797053844193 8 0.306210120357 14.196883623585 -11.550429730927 9 1.286844396718 -13.870248872141 -12.182343646736 10 14.298351151641 -0.107873113103 -11.918657672982 11 -1.075238596167 14.928568865682 -11.987034374846 12 -14.450971233873 -0.697704734765 -11.715128774314 13 -0.123851770422 0.010061747403 -5.138751172402 14 -0.012087950286 -0.267873359174 -2.786449652748 15 -0.091491073194 0.044670837730 -2.907593777373 16 0.096450166178 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-1.05835442160000 1.05835442160000 -1.05835442160000 78 1.05835442160000 -1.05835442160000 -1.05835442160000 79 1.58753163240000 3.70424047560000 -1.05835442160000 80 3.70424047560000 1.58753163240000 -1.05835442160000 81 4.23341768640000 1.05835442160000 -1.05835442160000 82 6.35012652960000 -1.05835442160000 -1.05835442160000 83 6.87930374040000 3.70424047560000 -1.05835442160000 84 8.99601258360000 1.58753163240000 -1.05835442160000 85 -1.05835442160000 6.35012652960000 -1.05835442160000 86 1.05835442160000 4.23341768640000 -1.05835442160000 87 1.58753163240000 8.99601258360000 -1.05835442160000 88 3.70424047560000 6.87930374040000 -1.05835442160000 89 4.23341768640000 6.35012652960000 -1.05835442160000 90 6.35012652960000 4.23341768640000 -1.05835442160000 91 6.87930374040000 8.99601258360000 -1.05835442160000 92 8.99601258360000 6.87930374040000 -1.05835442160000 cartesian forces (hartree/bohr) at end: 1 -0.67480798170789 -0.64499634940662 1.60924324886753 2 0.63209435232492 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0.00904826737085 0.01816453755131 -0.17859245942013 39 0.01665088935372 0.00793214789533 -0.17541543246515 40 0.02071770179095 0.00522318744612 -0.18636264185329 41 0.00648570807106 0.00870026024934 -0.01182521512756 42 0.03304984408626 0.00149449861295 -0.01107379582285 43 0.02843297057533 0.01828326920301 0.00232166770185 44 -0.00069674246774 0.00546080623956 -0.02237216498771 45 0.00611280087851 -0.00347699544211 -0.15300572909851 46 0.00313152187582 -0.01495099102229 -0.15826203120669 47 -0.00544367916568 0.00261074221914 -0.15389000042034 48 0.00825886672280 -0.00255432877388 -0.15244909695818 49 0.03684722050530 -0.01035990579200 0.04262934741247 50 -0.03393876732291 0.01071642550072 0.03853846141346 51 -0.02454214838709 0.01935378581893 0.03528548125658 52 0.03199039876964 -0.01304364230102 0.05362148762907 53 0.02409450270516 -0.02630031114816 -0.08046250711272 54 0.01508500476574 -0.00312019660970 -0.08609928638552 55 0.00615114445780 -0.00633733755931 -0.10028509083009 56 0.01445156901847 -0.01247456539072 -0.09083235428683 57 -0.06066715471527 0.06727903287523 -0.01138929226330 58 0.05489006761202 -0.09283745923269 -0.08303133017629 59 0.09930082155834 -0.05752219031607 -0.08813193581612 60 -0.04388809979197 0.04088482674769 -0.17187933274190 61 -0.00734096262882 0.00469941390044 -0.14021759516466 62 -0.00321413055453 0.00704845917855 -0.15006385615341 63 0.00382343910229 -0.00005849032838 -0.14921631060936 64 -0.00388152913879 0.00182092563156 -0.16076792521533 65 -0.01512499347826 0.02707158217631 0.01430385153204 66 0.00990248549075 -0.03545144876996 0.03921127604920 67 0.01951528171030 -0.03423819263572 0.02618370837419 68 -0.00865024586202 0.03251461767445 0.03951134495004 69 -0.02824717942438 0.01622790756590 -0.08034840045698 70 -0.01357624463917 0.00587447657410 -0.08454146260708 71 -0.00951050636974 0.00471818489010 -0.10033286029086 72 -0.01525505702735 0.01991228221099 -0.08345266665557 73 0.04853319578516 -0.05446612332001 -0.18196872908992 74 -0.03092343568224 0.10495647077830 -0.06489153536422 75 -0.09581412429164 0.02069514627694 -0.07984804334739 76 0.02995173277222 -0.03916441736135 -0.03084772924062 77 0.23510682451106 -0.23147359796841 -0.34866962747235 78 -0.22588751773963 0.22327570098762 -0.34785757741102 79 0.24141285278769 -0.23686302513476 -0.32158184739797 80 -0.23222854570837 0.22672615884826 -0.31962672636370 81 0.25131012397581 -0.25532596089558 -0.33698304392606 82 -0.25218592147505 0.24924011615115 -0.34865778782551 83 0.25521039140599 -0.25090830893907 -0.33694761207703 84 -0.25040250022828 0.25147066344786 -0.34229147345475 85 0.24726997862966 -0.25086190586113 -0.33435378734914 86 -0.24626949086552 0.25357403977801 -0.32845194797341 87 0.24984468922190 -0.24927184545819 -0.34592985928879 88 -0.26066709329666 0.25032200652494 -0.33164931972286 89 0.22268143611986 -0.22701250466377 -0.33112033285243 90 -0.22215670288122 0.22817738406488 -0.33668068635755 91 0.22816588638922 -0.23187031012824 -0.33415516634205 92 -0.23315645554176 0.23140142719742 -0.32118595482568 frms,max,avg= 2.8873744E-01 1.6092432E+00 -4.142E-04 4.575E-04 4.457E-02 h/b cartesian forces (eV/Angstrom) at end: 1 -34.70001934921282 -33.16704367950038 82.75060963559463 2 32.50359635742641 -33.81895799427500 80.23439672580514 3 32.08332116921076 34.14107439615579 80.91002342203886 4 -31.49786402094748 35.07471717746002 82.46449461192995 5 37.48623253051007 -2.90574847746532 19.16738865386461 6 -0.45953954573347 36.33706920424862 17.41324949329055 7 -36.21341157851884 3.58505143566889 17.92908443954454 8 -0.76600133527508 -36.52517852856887 17.50635374013102 9 -3.28731327042124 35.63831590829548 18.58949767144140 10 -36.74124004641352 0.25382742602513 18.13752176919021 11 2.78584589332350 -38.40641680275539 18.25472414092731 12 37.17623500546929 1.77034540145210 17.78865923281658 13 0.33973217232463 -0.04939527231627 6.51629552739151 14 0.05237585568426 0.66520457219341 2.48428886970516 15 0.25652947982260 -0.13837881552689 2.69193823478315 16 -0.22668684389263 -0.13301476776645 5.33998244510671 17 -0.68568956351004 -0.52004140957976 -5.63130902382792 18 0.03319539461672 0.39255628023430 -2.41845561988833 19 0.27245594331112 -0.57667489812762 -2.23342508921474 20 -0.08953037222625 -0.35022437090860 -5.75461261363381 21 -0.63671347204767 -1.19902358728446 -10.26417558875628 22 -1.25021435032977 -0.18033590212425 -10.04464911550560 23 -0.54119231193990 -1.19441667309359 -8.91848166945998 24 -0.52593624315466 0.07678606251795 -9.56860302925162 25 -0.37576927888957 0.34552045390849 -0.11658202044759 26 -0.90056630831655 -0.98163927147361 -0.57898187142158 27 -1.39526985732913 -0.49326798241319 -0.43198222328496 28 -0.22169629858993 0.26905854524001 0.04186761377962 29 0.18701159110848 0.36853099890225 1.49375226770288 30 -0.16867246710269 0.38320370480857 4.15670399878909 31 0.04455184156477 -0.48178652200972 4.18755375625288 32 0.08690947125053 -0.32591407950037 2.41861965870775 33 -0.06496699161132 -0.19584734444651 -2.13445823786912 34 -0.26401789579591 0.03421676120458 -1.95889406629148 35 -0.19406661783406 -0.23637710088050 -2.74741741159456 36 0.47150679198828 0.49813527133735 -2.12240959424053 37 0.54874603953125 0.71493625829252 -8.93491868563289 38 0.46528058552423 0.93405801588855 -9.18359291159749 39 0.85622310111603 0.40788741821373 -9.02022362759506 40 1.06534699129900 0.26858708011467 -9.58315173141925 41 0.33350849672753 0.44738534098403 -0.60807697131335 42 1.69949120397071 0.07685020360218 -0.56943743959525 43 1.46208203794854 0.94016344250344 0.11938494558507 44 -0.03582793589801 0.28080592896311 -1.15042290399795 45 0.31433283913665 -0.17879428280194 -7.86787042266616 46 0.16102931890128 -0.76881082000567 -8.13816032705893 47 -0.27992521947030 0.13424975396793 -7.91334147933621 48 0.42468797473092 -0.13134885816515 -7.83924724901768 49 1.89476013793201 -0.53272774060628 2.19208903888927 50 -1.74520147170287 0.55106071995194 1.98172723646734 51 -1.26200792964510 0.99521161664065 1.81445228204141 52 1.64501233889701 -0.67073101163373 2.75732757865907 53 1.23898906465603 -1.35241628799619 -4.13754820538894 54 0.77570208332357 -0.16044695033973 -4.42740303096186 55 0.31630454513169 -0.32587897874879 -5.15686637765347 56 0.74312950966897 -0.64146790222499 -4.67078715238439 57 -3.11963032380483 3.45962674694215 -0.58566091780666 58 2.82256057996809 -4.77389378761152 -4.26964238984871 59 5.10625321998458 -2.95790976260381 -4.53192606045186 60 -2.25681668454372 2.10238218528959 -8.83839008065487 61 -0.37748745149299 0.24165356322907 -7.21027817868948 62 -0.16527722768023 0.36244632029797 -7.71659324325367 63 0.19660913093269 -0.00300769342046 -7.67301070188648 64 -0.19959624051822 0.09363575470576 -8.26701856961694 65 -0.77775838546549 1.39207663631109 0.73553357160016 66 0.50920624451531 -1.82298667416734 2.01632475385215 67 1.00351606873248 -1.76059853935714 1.34642033266871 68 -0.44481349794926 1.67196875706815 2.03175491613129 69 -1.45252827345912 0.83447250447288 -4.13168060561322 70 -0.69811852325256 0.30207771145772 -4.34729651663524 71 -0.48904986899478 0.24261880626455 -5.15932278193134 72 -0.78444652163517 1.02393065396092 -4.29130838133045 73 2.49567710885967 -2.80076048937279 -9.35720766726990 74 -1.59014689453159 5.39707837719195 -3.33685669668533 75 -4.92696004933594 1.06418714021010 -4.10595121020730 76 1.54017992512172 -2.01391518339771 -1.58625391303111 77 12.08967822078480 -11.90285021230314 -17.92931196390402 78 -11.61560243622562 11.48129742755953 -17.88755467352743 79 12.41394721159028 -12.17998568198167 -16.53640239823865 80 -11.94167118344543 11.65872709314356 -16.43586603892166 81 12.92288532590071 -13.12938794975338 -17.32836371466140 82 -12.96792064112142 12.81644125067355 -17.92870314482447 83 13.12344512804173 -12.90222316729030 -17.32654173584611 84 -12.87621343929752 12.93114059693688 -17.60133411861730 85 12.71513271258674 -12.89983702523800 -17.19316191419904 86 -12.66368556656099 13.03930054959527 -16.88967715099961 87 12.84752964592346 -12.81807283713701 -17.78842742851183 88 -13.40404000291238 12.87207428691806 -17.05409260632894 89 11.45073910138529 -11.67345158604812 -17.02689100952373 90 -11.42375623510736 11.73335208938201 -17.31281586436588 91 11.73276085516656 -11.92324997044985 -17.18294841202345 92 -11.98938622245750 11.89913904228497 -16.51604478497539 frms,max,avg= 1.4847475E+01 8.2750610E+01 -2.130E-02 2.353E-02 2.292E+00 e/A length scales= 20.000000000000 20.000000000000 30.000000000000 bohr = 10.583544216000 10.583544216000 15.875316324000 angstroms Fermi (or HOMO) energy (hartree) = 0.42968 Average Vxc (hartree)= -0.34110 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33783 -0.30324 -0.28089 -0.28042 -0.27842 -0.27402 -0.26008 -0.25965 -0.25858 -0.25472 -0.24878 -0.24688 -0.24633 -0.24498 -0.24167 -0.23792 -0.22523 -0.22413 -0.21923 -0.21805 -0.21716 -0.21649 -0.19617 -0.18247 -0.17947 -0.17560 -0.16664 -0.16625 -0.16173 -0.16072 -0.15974 -0.15876 -0.15635 -0.15584 -0.15360 -0.15341 -0.14885 -0.14585 -0.12064 -0.11941 -0.11394 -0.11212 -0.11041 -0.10946 -0.10336 -0.10266 -0.10064 -0.09839 -0.09431 -0.08224 -0.07902 -0.07469 -0.06971 -0.06827 -0.06253 -0.03883 -0.03862 -0.03557 -0.03504 -0.03404 -0.03167 -0.02854 -0.00917 -0.00504 -0.00314 -0.00017 0.00152 0.00228 0.00314 0.00403 0.00671 0.01014 0.01491 0.01911 0.02148 0.02247 0.02689 0.02946 0.03138 0.03537 0.03704 0.04596 0.04901 0.05288 0.05360 0.05760 0.05855 0.06348 0.06554 0.06661 0.07038 0.07468 0.07694 0.08192 0.08585 0.08898 0.09579 0.10003 0.10281 0.10802 0.12009 0.12196 0.12481 0.12585 0.12945 0.13305 0.13647 0.14362 0.15051 0.15275 0.15907 0.16320 0.17469 0.17776 0.18541 0.19378 0.19873 0.20447 0.20861 0.21295 0.22087 0.22522 0.22882 0.23429 0.24066 0.24722 0.25925 0.26070 0.26676 0.27165 0.27571 0.28279 0.28807 0.29096 0.29406 0.29961 0.30507 0.31132 0.32043 0.32385 0.32808 0.34455 0.34800 0.35175 0.35296 0.35437 0.35970 0.36752 0.37202 0.38453 0.42131 0.42968 Fermi (or HOMO) energy (eV) = 11.69226 Average Vxc (eV)= -9.28174 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband=152, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -9.19295 -8.25153 -7.64330 -7.63072 -7.57611 -7.45645 -7.07703 -7.06541 -7.03640 -6.93123 -6.76953 -6.71803 -6.70310 -6.66614 -6.57623 -6.47416 -6.12873 -6.09899 -5.96552 -5.93356 -5.90920 -5.89099 -5.33811 -4.96516 -4.88360 -4.77839 -4.53449 -4.52399 -4.40096 -4.37345 -4.34684 -4.31999 -4.25457 -4.24061 -4.17965 -4.17449 -4.05041 -3.96886 -3.28281 -3.24927 -3.10053 -3.05093 -3.00440 -2.97861 -2.81245 -2.79355 -2.73854 -2.67735 -2.56624 -2.23789 -2.15024 -2.03254 -1.89693 -1.85770 -1.70140 -1.05661 -1.05099 -0.96798 -0.95347 -0.92617 -0.86186 -0.77648 -0.24949 -0.13709 -0.08554 -0.00473 0.04139 0.06213 0.08553 0.10975 0.18247 0.27598 0.40570 0.51999 0.58453 0.61155 0.73158 0.80157 0.85388 0.96255 1.00780 1.25053 1.33375 1.43893 1.45845 1.56743 1.59321 1.72745 1.78339 1.81242 1.91513 2.03211 2.09376 2.22909 2.33602 2.42130 2.60655 2.72202 2.79772 2.93940 3.26787 3.31875 3.39625 3.42455 3.52254 3.62043 3.71347 3.90799 4.09572 4.15661 4.32864 4.44086 4.75345 4.83715 5.04518 5.27293 5.40785 5.56381 5.67655 5.79462 6.01017 6.12861 6.22641 6.37524 6.54876 6.72720 7.05447 7.09409 7.25887 7.39204 7.50245 7.69522 7.83867 7.91734 8.00181 8.15283 8.30146 8.47139 8.71948 8.81230 8.92751 9.37578 9.46943 9.57152 9.60461 9.64283 9.78790 10.00068 10.12318 10.46365 11.46449 11.69226 ,Min el dens= 8.7521E-03 el/bohr^3 at reduced coord. 0.2222 0.3333 0.8148 , next min= 9.3056E-03 el/bohr^3 at reduced coord. 0.2778 0.3333 0.8148 ,Max el dens= 5.2121E-02 el/bohr^3 at reduced coord. 0.2222 0.2778 0.6667 , next max= 5.1739E-02 el/bohr^3 at reduced coord. 0.7778 0.7222 0.6667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.51351268206368E+01 Hartree energy = 4.57750558335284E+01 XC energy = -1.41826419022757E+02 Ewald energy = -1.37410811350278E+02 PspCore energy = 2.48171596262764E+00 Loc. psp. energy= -2.04763023153261E+02 NL psp energy= 6.28497229639273E+01 >>>>>>>>> Etotal= -2.87758631945575E+02 Other information on the energy : Total energy(eV)= -7.83031077706504E+03 ; Band energy (Ha)= 9.3315512724E+00 -------------------------------------------------------------------------------- ===> extra information on forces <=== ewald contribution to reduced grads 1 19.313792540767 19.313792540767 -144.939929778389 2 -19.313792540767 19.313792540767 -144.939929778389 3 -19.313792540767 -19.313792540767 -144.939929778389 4 19.313792540767 -19.313792540767 -144.939929778390 5 -18.696870057806 1.368147261869 -26.038355555747 6 -0.086875073809 -17.814570393765 -26.038355555747 7 17.346914423456 -1.908820296396 -26.038355555746 8 1.310801367364 18.229214087498 -26.038355555747 9 1.908820296396 -17.346914423456 -26.038355555747 10 17.814570393765 0.086875073809 -26.038355555747 11 -1.368147261869 18.696870057806 -26.038355555746 12 -18.229214087498 -1.310801367364 -26.038355555746 13 0.171511103309 0.171511103309 87.672512890218 14 -0.155365426344 0.155365426344 90.710856635060 15 0.155365426344 -0.155365426344 89.868057748264 16 -0.171511103309 -0.171511103309 87.672512890218 17 0.171511103309 0.171511103309 -4.732182964488 18 -0.155365426344 0.155365426344 -7.770526709330 19 0.155365426344 -0.155365426344 -6.927727822534 20 -0.171511103309 -0.171511103309 -4.732182964488 21 -0.002440787648 0.119595971323 68.149120803136 22 -0.000412208227 0.119595971323 69.155357593121 23 0.000412208227 -0.119595971323 68.926205020155 24 0.002440787648 -0.119595971323 68.390926620246 25 -0.082589034222 0.476391031473 -26.489639958054 26 -0.012330812856 0.476391031473 -35.687408098643 27 0.012330812856 -0.476391031473 -34.470838754029 28 0.082589034222 -0.476391031473 -28.127915987251 29 -0.171511103309 0.171511103309 87.251113446820 30 0.155365426344 0.155365426344 90.289457191662 31 -0.155365426344 -0.155365426344 90.289457191662 32 0.171511103309 -0.171511103309 88.093912333616 33 -0.171511103309 0.171511103309 -4.310783521090 34 0.155365426344 0.155365426344 -7.349127265932 35 -0.155365426344 -0.155365426344 -7.349127265932 36 0.171511103309 -0.171511103309 -5.153582407886 37 -0.119595971323 0.002440787648 68.149120803136 38 0.119595971323 -0.000412208227 68.926205020155 39 -0.119595971323 0.000412208227 69.155357593121 40 0.119595971323 -0.002440787648 68.390926620246 41 -0.476391031473 0.082589034222 -26.489639958054 42 0.476391031473 -0.012330812856 -34.470838754029 43 -0.476391031473 0.012330812856 -35.687408098643 44 0.476391031473 -0.082589034222 -28.127915987251 45 -0.198614124249 0.197658974498 44.286043703966 46 0.197658974498 -0.070259216757 44.286043703966 47 0.071214366509 -0.198614124249 44.286043703966 48 -0.070259216757 0.071214366509 44.286043703966 49 -6.382145312616 5.807397163362 -55.726565559464 50 5.807397163362 -4.485709930624 -58.421816944940 51 5.060458079879 -6.382145312616 -53.031314173989 52 -4.485709930624 5.060458079879 -55.726565559464 53 -0.344614358466 0.344614358466 19.104569775631 54 0.347467354341 -0.105422415821 19.110896397703 55 0.105422415821 -0.347467354341 19.110896397703 56 -0.108275411696 0.108275411696 19.117223019775 57 -18.426218260858 18.426218260858 -82.249492261923 58 22.030607680356 -14.661097654976 -77.769137613502 59 14.661097654976 -22.030607680356 -77.769137613501 60 -18.265487074474 18.265487074474 -73.288782965080 61 0.198614124249 -0.071214366509 44.286043703966 62 -0.197658974498 0.198614124249 44.286043703966 63 -0.071214366509 0.070259216757 44.286043703966 64 0.070259216757 -0.197658974498 44.286043703966 65 6.382145312616 -5.060458079879 -53.031314173989 66 -5.807397163362 6.382145312616 -55.726565559464 67 -5.060458079879 4.485709930624 -55.726565559464 68 4.485709930624 -5.807397163362 -58.421816944940 69 0.227459174791 -0.227459174791 19.346375592742 70 -0.227459174791 0.225430595370 19.110896397703 71 -0.225430595370 0.227459174791 19.110896397703 72 0.225430595370 -0.225430595370 18.875417202665 73 19.943436972786 -19.943436972786 -71.023950727957 74 -19.943436972786 16.748268362546 -77.769137613501 75 -16.748268362546 19.943436972786 -77.769137613502 76 16.748268362546 -16.748268362546 -84.514324499046 77 -4.497632484504 4.721525332044 23.851585222966 78 4.632374084750 -4.586783731798 23.851585222966 79 -4.623161963736 4.623161963736 23.546997912881 80 4.511795018884 -4.511795018884 23.849154771316 81 -5.423423003965 5.423423003965 24.426650758971 82 5.310154219138 -5.310154219138 24.645752659620 83 -5.323746289337 5.344176442910 24.353716557873 84 5.440410703802 -5.227512028445 24.353716557873 85 -5.244499728283 5.244499728283 24.280782356775 86 5.357768513109 -5.357768513109 24.061680456125 87 -5.344176442910 5.323746289337 24.353716557873 88 5.227512028445 -5.440410703802 24.353716557873 89 -4.721525332044 4.497632484504 23.851585222966 90 4.586783731798 -4.632374084750 23.851585222966 91 -4.595995852812 4.595995852812 24.156172533050 92 4.707362797664 -4.707362797664 23.854015674615 nonlocal contribution to red. grads 1 0.380478032069 0.514688731398 -0.629728297822 2 -0.452578298512 0.439554128634 -0.562663833410 3 -0.499286288755 -0.381760620248 -0.818519436340 4 0.453433769610 -0.425937056043 -0.376529827033 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 -0.122749244759 0.137307572819 0.880912249716 14 -0.686937602206 0.472649114002 0.020882028521 15 0.094702220566 -0.057133046737 0.832451339943 16 -0.360296293091 -0.037089210903 -0.041925847911 17 -0.051631754630 -0.225065336614 0.348483183406 18 0.080119612349 0.092991368931 -0.130853974548 19 0.390523538430 -0.320971116709 0.018066846518 20 0.067270615587 -0.056200692372 -0.173454218612 21 0.075468802072 -0.075842556576 -0.421780945459 22 -0.103118212385 -0.271019575184 -1.170256465543 23 -0.075334901764 0.023927639413 0.496164418080 24 0.047159727004 0.177268526367 0.116382153239 25 -0.238224104867 0.647409862540 -0.111015143281 26 0.128423629133 -0.129986358016 0.438827902202 27 -0.384118791548 -0.191137232494 0.372048071246 28 0.057854382837 0.454198516860 0.062983781403 29 -0.090603519091 0.050365540871 0.989920437342 30 -0.515552857508 0.010887855854 0.693801957519 31 -0.007131216733 0.262623336298 0.206350833886 32 -0.085477808373 0.058803342818 0.734729091887 33 0.091861184626 -0.081374452163 0.090118919068 34 -0.220986128736 -0.285099142088 -0.084190840944 35 -0.012568935204 -0.275636978823 -0.902884679977 36 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-0.014758919648 0.229845627114 -0.063411067935 57 -0.106199698053 0.198705326135 -1.202232075623 58 -0.105657034279 0.360595827692 -1.776590514766 59 -0.485306209279 -0.321369351245 -2.298816516839 60 -0.176042475357 0.095953753202 -0.696181801466 61 0.115224368050 -0.404251711346 -0.345048122701 62 0.033984269311 -0.256621273529 -0.575807772465 63 -0.176195384059 0.077895049356 -0.034326002076 64 0.093216480601 0.107643148272 0.193597707694 65 0.058815159073 0.104941314535 0.367627480020 66 -0.070017919396 -0.153217268889 -0.061162014788 67 0.101173006405 -0.380503346798 -0.209600488510 68 0.133868480773 0.064632355393 -0.182998326490 69 0.278103949311 0.061535931658 0.220262960985 70 -0.200094716477 -0.053825617864 0.010431605157 71 0.015645295063 -0.354708094466 0.165525680611 72 -0.103204682500 -0.017966327664 -0.277688206070 73 -0.052816836563 -0.020249826496 -0.249590822191 74 0.226061599071 0.035993407643 -1.646889326441 75 -0.322149801716 0.064827323072 -1.435199253500 76 0.031612512149 0.569676550062 -1.533650529809 77 0.000000000000 0.000000000000 0.000000000000 78 0.000000000000 0.000000000000 0.000000000000 79 0.000000000000 0.000000000000 0.000000000000 80 0.000000000000 0.000000000000 0.000000000000 81 0.000000000000 0.000000000000 0.000000000000 82 0.000000000000 0.000000000000 0.000000000000 83 0.000000000000 0.000000000000 0.000000000000 84 0.000000000000 0.000000000000 0.000000000000 85 0.000000000000 0.000000000000 0.000000000000 86 0.000000000000 0.000000000000 0.000000000000 87 0.000000000000 0.000000000000 0.000000000000 88 0.000000000000 0.000000000000 0.000000000000 89 0.000000000000 0.000000000000 0.000000000000 90 0.000000000000 0.000000000000 0.000000000000 91 0.000000000000 0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -4.848563695833 -5.865320941263 71.301601620138 2 6.086494939873 -5.359063679537 77.002878889725 3 6.497922297208 5.191455230795 74.604689881341 4 -6.551524970885 4.504082394533 74.716500432927 5 2.818548331129 -0.075294983437 12.463640612254 6 0.417187143844 2.156876599425 13.490474924063 7 -1.942904260631 0.297509885527 13.175893328176 8 -1.061749653863 -2.534324671834 13.441446548690 9 -0.411197162205 2.131347547590 12.711926366648 10 -1.940862817373 -0.337765357398 13.014376717888 11 0.123903783640 -2.424041242566 13.027460137613 12 2.119117762276 0.664634582665 13.153125495331 13 -0.672144248523 0.137976093899 -49.521252984275 14 1.227491041552 -0.894143106220 -50.171431223031 15 -0.308083810333 -0.076264324795 -51.710332340440 16 0.567811926106 0.109312961422 -49.833275304089 17 0.477458519609 0.360667717097 6.676851473976 18 -0.047883046577 -0.566548887057 7.597568250110 19 -0.767407783506 0.802276774694 7.156673946762 20 0.151831732559 0.507202174948 7.602140428126 21 -0.434825431307 0.324708897250 -33.294728127897 22 0.556484945939 -0.453706794959 -33.373714138942 23 -0.290509196750 0.005754341652 -35.451420512606 24 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44 0.773794344144 0.647336395187 20.518564673806 45 -0.145051960341 0.295691351006 -17.907060529493 46 0.309571252255 0.705751638090 -18.766856260051 47 0.775814923141 -0.288055234897 -17.598399587203 48 -0.336127239429 0.060065230799 -18.635587575180 49 1.117759728188 -2.176214754294 34.883994157164 50 -1.134295856125 1.300665739123 36.644921956346 51 -0.301488954093 2.398093992767 33.839941865624 52 0.277021904525 -1.747210737159 35.536343192218 53 -0.120752670351 0.374066222164 -6.003113122667 54 -0.184383194550 -0.436134730121 -6.239765870700 55 0.905223880027 -0.183571024700 -5.058180189128 56 -0.079493399297 -0.418225783153 -5.075778356500 57 4.101750043155 -4.461545906243 51.370239927920 58 -5.094889932930 2.618630234301 49.408428429610 59 -1.779022247745 5.424151878707 50.288990212964 60 3.869150911351 -4.643772689149 47.700530475869 61 -0.039320125868 -0.126182117904 -19.479869244748 62 0.161403684801 0.082803595359 -18.322293460771 63 -0.096864245455 0.141544876554 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-0.208289664729 -14.328840247917 84 -0.306375526620 0.067993294866 -14.146847880334 85 0.199876840196 -0.123383896310 -14.571997610947 86 -0.312065665227 0.155562583430 -14.563730751317 87 0.227521194418 -0.229351275405 -14.016678117472 88 0.138349803618 0.292399754238 -14.527415434174 89 0.220218625057 0.086714712577 -14.329611350760 90 -0.083345862988 -0.003455680753 -14.112469247654 91 -0.024157243023 0.104092296119 -14.282490508476 92 0.029104306335 0.006042228889 -14.434138872868 core charge xc contribution to reduced grads 1 -0.000019565006 -0.000035771710 0.000193471406 2 0.010677429050 -0.012755192174 0.000065635491 3 0.000036785501 0.000027418911 0.000219903398 4 -0.010346531371 0.015068803252 0.000048706655 5 0.000000000000 0.000000000000 0.000000000000 6 0.000000000000 0.000000000000 0.000000000000 7 0.000000000000 0.000000000000 0.000000000000 8 0.000000000000 0.000000000000 0.000000000000 9 0.000000000000 0.000000000000 0.000000000000 10 0.000000000000 0.000000000000 0.000000000000 11 0.000000000000 0.000000000000 0.000000000000 12 0.000000000000 0.000000000000 0.000000000000 13 0.001039336018 -0.009747953314 -1.791930063880 14 0.049233654102 -0.039519298971 0.003099462900 15 -0.010201327158 0.005898585150 -0.060536800722 16 0.031998091645 0.004197677363 -1.729837284056 17 0.015036926479 0.026840735648 1.662070662815 18 -0.004957087758 -0.012698858760 -0.028777147271 19 -0.032099650006 0.029333646776 -0.050955856775 20 0.000433645498 0.010160640564 1.695779394394 21 0.313524582683 0.328024957555 0.602148979460 22 0.331602011145 0.334413761980 0.638181581322 23 0.322380658054 0.320794981656 0.526129162425 24 0.317409464817 0.299520632950 0.573761883155 25 0.318684404807 0.253236263252 0.389545153695 26 0.320664013434 0.338173021045 0.374043420662 27 0.358330947378 0.336295828507 0.379293453547 28 0.295499491339 0.271697070826 0.372392471963 29 0.000792611179 -0.004379537446 -0.025410965350 30 0.034256344934 -0.008921922598 -0.021316447997 31 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0.000000000000 0.000000000000 92 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -1.341244662272 -1.072347527075 24.653467759279 2 1.035594439424 -1.237196449899 20.353230467879 3 0.844976749530 1.216155909803 22.612955364848 4 -0.946352371229 1.569534547044 21.152436791457 5 1.306780644065 -0.171845939319 1.055225564728 6 -0.143296616166 1.515673142126 1.051768584214 7 -1.310951613199 0.207797357083 1.065408383378 8 0.057158406856 -1.498005792079 1.046479276130 9 -0.210778737473 1.345318003725 1.144085542363 10 -1.575356424751 0.143017170486 1.105321164876 11 0.169004882062 -1.344259949559 1.023861043288 12 1.659125091348 -0.051537950066 1.170101286102 13 0.498491283533 -0.426985069309 -42.378993264182 14 -0.446509617389 0.037774505671 -43.349856556198 15 -0.023273582612 0.327535050455 -41.837233724419 16 0.028447544827 0.137674230607 -40.519956161763 17 -0.337400982416 -0.140840257114 -2.006974157334 18 0.123458010150 0.169060900313 0.406436126304 19 0.155932987077 -0.140132994597 -0.230158703576 20 -0.004920101803 -0.162585374063 -2.372098244927 21 0.304197978537 -0.239291268343 -30.383665024177 22 -0.290017525507 0.331706184159 -30.726546199372 23 0.261824557941 0.224523205353 -30.631069859460 24 0.051631680768 0.342335910874 -30.526016773678 25 0.180398473587 0.451338535838 5.741242103508 26 -0.195305094985 -0.596289653863 12.310166343641 27 -0.396210442545 -0.082750447033 11.688905674459 28 0.240356416927 0.892693203093 6.565061699287 29 0.270747323427 -0.454425566097 -40.672384240693 30 -0.326629680550 0.109632528712 -43.769854773994 31 -0.097161153564 0.329614202627 -43.206706057754 32 -0.052989663061 -0.107971823667 -41.167558568674 33 -0.026744815540 -0.094739270339 -1.793206639316 34 -0.041787466644 -0.213425444411 -0.076214679006 35 -0.157710906858 0.002449864843 -0.807132484996 36 0.219404791018 0.432887274872 -1.699106161346 37 -0.146995662005 0.033539628037 -30.584931546993 38 -0.204872836620 0.189478661203 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13.279763987912 31.658672271778 59 -14.136575126473 17.772184318131 31.418540669408 60 15.752244460931 -14.841349194489 30.614203619573 61 -0.112878992094 0.487573010559 -21.713311048193 62 0.073935002857 -0.199644288504 -22.333735168996 63 0.263720501637 -0.304358076936 -22.436090570758 64 -0.269638126270 0.276681910296 -23.018390782882 65 -3.964246073023 3.818443692787 16.066652757805 66 3.559843934136 -4.896801391836 17.474628224983 67 3.309133905037 -3.430787949450 17.623255203858 68 -2.993914706632 4.558804370132 19.575224592841 69 -0.419591384861 0.254049971775 -11.684645694200 70 0.276887166605 -0.484680457743 -12.024326695839 71 0.335555006208 -0.554359506412 -12.624322550939 72 -0.072341261143 0.171918754297 -11.512841741561 73 -16.930157776249 16.614644360182 28.973433062423 74 15.524311479153 -15.564781298639 30.682646341874 75 14.641426540070 -15.609399367861 31.244604756990 76 -14.203424203060 14.816685566545 33.601788728966 77 0.068168194187 -0.070797834464 -1.003426623015 78 -0.059868149984 0.062527816210 -1.017120319207 79 0.074646603470 -0.068644948311 -1.115943504229 80 -0.067027723301 0.045915718276 -1.123907011948 81 0.114178802519 -0.129404243596 -1.016371802778 82 -0.126839195929 0.119916052907 -1.095973800812 83 0.136040801600 -0.126870555416 -1.253545707006 84 -0.117702157050 0.120955508607 -1.275222233258 85 0.107506331061 -0.113027670765 -1.015268884715 86 -0.112030015005 0.121575178104 -0.981489024967 87 0.128044479621 -0.118108060784 -1.296240421098 88 -0.144236950562 0.132420863050 -1.213919291374 89 0.055961000158 -0.053247059820 -0.925461645994 90 -0.052020795618 0.063132128190 -0.975793143946 91 0.065118383618 -0.071831902382 -1.186124793675 92 -0.065054977596 0.064142068811 -1.121395916338 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.66060891E-03 sigma(3 2)= 1.63756273E-05 sigma(2 2)= -3.66161166E-03 sigma(3 1)= 5.91909218E-07 sigma(3 3)= 2.35439644E-03 sigma(2 1)= -1.53218566E-04 -Cartesian components of stress tensor (GPa) [Pressure= 4.8719E+01 GPa] - sigma(1 1)= -1.07698818E+02 sigma(3 2)= 4.81787525E-01 - sigma(2 2)= -1.07728320E+02 sigma(3 1)= 1.74145682E-02 - sigma(3 3)= 6.92687256E+01 sigma(2 1)= -4.50784526E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 2.0000000000E+01 2.0000000000E+01 3.0000000000E+01 Bohr amu 1.00794000E+00 1.59994000E+01 2.80855000E+01 diemac 1.00000000E+00 ecut 8.00000000E-01 Hartree enunit 2 etotal -2.8775863195E+02 fcart -6.7480798171E-01 -6.4499634941E-01 1.6092432489E+00 6.3209435232E-01 -6.5767406519E-01 1.5603106953E+00 6.2392130064E-01 6.6393823227E-01 1.5734495435E+00 -6.1253597107E-01 6.8209469480E-01 1.6036791972E+00 7.2899120491E-01 -5.6507814756E-02 3.7274638731E-01 -8.9366219151E-03 7.0664353481E-01 3.3863380960E-01 -7.0423877670E-01 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number of calls - routine cpu % wall % number of calls - (-1=no count) - pspini 1.570 17.8 1.583 17.9 1 - ewald 1.210 13.7 1.206 13.6 1 - stress 1.120 12.7 1.122 12.7 1 - ewald2 1.100 12.4 1.094 12.3 1 - nonlop(forstr) 0.650 7.4 0.639 7.2 152 - nonlop(apply) 0.590 6.7 0.618 7.0 304 - vtowfk(ssdiag) 0.580 6.6 0.579 6.5 -1 - fourwf(pot) 0.500 5.7 0.454 5.1 304 - nonlop(forces) 0.500 5.7 0.508 5.7 152 - timing timab 0.470 5.3 0.471 5.3 9 - invars2 0.310 3.5 0.317 3.6 1 - inwffil 0.300 3.4 0.300 3.4 1 - projbd 0.220 2.5 0.220 2.5 304 - fourwf(den) 0.140 1.6 0.123 1.4 152 - vtowfk(contrib) 0.130 1.5 0.135 1.5 1 - abinit(2) 0.110 1.2 0.107 1.2 1 - forces 0.060 0.7 0.062 0.7 1 - 49 others 0.100 1.1 0.136 1.5 - subtotal 9.660 109.3 9.674 109.2 ================================================================================ Calculation completed. .Delivered 5 WARNINGs and 2 COMMENTs to log file. +Overall time at end (sec) : cpu= 8.8 wall= 8.9