ABINIT Give name for formatted input file: prop.in Give name for formatted output file: prop.out Give root name for generic input files: prop-xi Give root name for generic output files: prop-xo Give root name for generic temporary files: prop-x .Version 5.8.4 of ABINIT .(sequential version, prepared for a ia64_linux_intel10.0 computer) .Copyright (C) 1998-2009 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 ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Tue 1 Dec 2009. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 5.8.4 Build target : ia64_linux_intel10.0 Build date : 20090917 === Compiler Suite === C compiler : gnu CFLAGS : -g -O2 C++ compiler : gnu4.1 CXXFLAGS : -g -O2 Fortran compiler : intel10.0 FCFLAGS : -g -extend_source FC_LDFLAGS : -i-static -static-libcxa === Optimizations === Debug level : symbols Optimization level : standard Architecture : unknown_unknown === MPI === Parallel build : no Parallel I/O : no MPI CPPFLAGS : FLAGS === Linear algebra === Library type : abinit Use ScaLAPACK : no === Plug-ins === BigDFT : no ETSF I/O : no LibXC : no FoX : no NetCDF : no Wannier90 : no XMLF90 : no === Experimental features === Bindings : no Error handlers : no Exports : no GW double-precision : no Macroave build : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> prop.in - output file -> prop.out - root for input files -> prop-xi - root for output files -> prop-xo instrng : 60 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is 6c.pspnc read the values zionpsp= 4.0 , pspcod= 1 , lmax= 1 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is 1h.pspnc read the values zionpsp= 1.0 , pspcod= 1 , lmax= 0 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 3 , psp file is 8o.pspnc read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1 iofn2 : deduce mpsang = 2, n1xccc =2501. invars1m : enter jdtset= 1 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xangst symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 1, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symspgr : spgroup= 1 P1 (=C1^1) inkpts: Sum of 1 k point weights is 1.000000 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in core. DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) invars2: take the default value of fband= 1.25000000E-01 inkpts: Sum of 1 k point weights is 1.000000 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 For input ecut= 3.500000E+01 best grid ngfft= 160 160 160 max ecut= 3.930696E+01 getng: value of mgfft= 160 and nfft= 4096000 getng: values of ngfft(4),ngfft(5),ngfft(6) 161 161 160 getmpw: optimal value of mpw= 112600 For input ecut= 1.108124E+01 best grid ngfft= 90 90 90 max ecut= 1.243697E+01 getng: value of mgfft= 90 and nfft= 729000 getng: values of ngfft(4),ngfft(5),ngfft(6) 91 91 90 getmpw: optimal value of mpw= 3575 getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 1 lnmax = 1 mband = 17 mffmem = 1 P mgfft = 160 mkmem = 1 mpssoang= 2 mpw = 112600 mqgrid = 3001 natom = 11 nfft = 4096000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 1 For the susceptibility and dielectric matrices, or tddft : mgfft = 90 nbnd_in_blk= 6 nfft = 729000 npw = 3575 ================================================================================ P This job should need less than 1491.034 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 29.210 Mbytes ; DEN or POT disk file : 31.252 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 500.0020 MBytes. memana : allocated an array of 500.002 Mbytes, for testing purposes. memana : allocated 1491.034 Mbytes, for testing purposes. The job will continue. npband= 0 1 npband= 1 1 -outvars: echo values of preprocessed input variables -------- npband= 0 1 npband= 1 1 acell 2.8345891993E+01 2.8345891993E+01 2.8345891993E+01 Bohr amu 1.20110000E+01 1.00794000E+00 1.59994000E+01 ecut 3.50000000E+01 Hartree iprcel 45 istwfk 2 jdtset 1 kptopt 0 P mkmem 1 natom 11 nband 17 ndtset 1 ngfft 160 160 160 nkpt 1 nstep 500 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 0.000000 0.000000 spgroup 1 toldfe 1.00000000E-06 Hartree typat 1 3 3 2 1 2 2 1 2 2 2 xangst 4.0123737810E+00 3.5284583550E+00 1.8257677012E+01 2.9614066720E+00 3.6541822840E+00 1.7667516636E+01 5.2018137190E+00 3.5482754860E+00 1.7625893274E+01 5.0110349710E+00 3.6942777740E+00 1.6668756828E+01 4.1657929960E+00 3.3527094340E+00 1.9725768779E+01 4.9264487390E+00 2.5706013470E+00 1.9902103802E+01 4.6280295610E+00 4.2832509360E+00 2.0110641693E+01 2.8605389730E+00 3.0635116550E+00 2.0407685873E+01 2.9808304320E+00 3.0317927930E+00 2.1501580929E+01 2.4473299050E+00 2.0962009880E+00 2.0079146255E+01 2.1121937440E+00 3.8317839470E+00 2.0155264158E+01 xcart 7.5822875889E+00 6.6678199622E+00 3.4502009375E+01 5.5962475782E+00 6.9054037564E+00 3.3386767890E+01 9.8300033232E+00 6.7052689126E+00 3.3308111135E+01 9.4694837375E+00 6.9811732517E+00 3.1499385381E+01 7.8722078887E+00 6.3357026334E+00 3.7276300753E+01 9.3096389244E+00 4.8577325427E+00 3.7609525654E+01 8.7457084052E+00 8.0941712275E+00 3.8003605156E+01 5.4056352514E+00 5.7891980329E+00 3.8564937306E+01 5.6329531651E+00 5.7292580704E+00 4.0632099380E+01 4.6247832773E+00 3.9612457868E+00 3.7944087404E+01 3.9914677158E+00 7.2410222602E+00 3.8087929395E+01 xred 2.6749158540E-01 2.3523055700E-01 1.2171784675E+00 1.9742711147E-01 2.4361215227E-01 1.1778344424E+00 3.4678758127E-01 2.3655169907E-01 1.1750595516E+00 3.3406899807E-01 2.4628518493E-01 1.1112504552E+00 2.7771953307E-01 2.2351396227E-01 1.3150512519E+00 3.2842991593E-01 1.7137342313E-01 1.3268069201E+00 3.0853530407E-01 2.8555006240E-01 1.3407094462E+00 1.9070259820E-01 2.0423411033E-01 1.3605123915E+00 1.9872202880E-01 2.0211951953E-01 1.4334387286E+00 1.6315532700E-01 1.3974673253E-01 1.3386097503E+00 1.4081291627E-01 2.5545226313E-01 1.3436842772E+00 znucl 6.00000 1.00000 8.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset= 1. ================================================================================ == DATASET 1 ================================================================== dtsetcopy : copying area algalch the actual size ( 3) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 3) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 3) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area occ_orig the actual size ( 35) of the index ( 1) differs from its standard size ( 17) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) getdim_nloc : deduce lmnmax = 1, lnmax = 1, lmnmaxso= 1, lnmaxso= 1. Unit cell volume ucvol= 2.2775629E+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= 160 160 160 ecut(hartree)= 35.000 => boxcut(ratio)= 2.11949 - pspatm: opening atomic psp file 6c.pspnc Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994 6.00000 4.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg pspatm: epsatm= 0.92590353 --- l ekb(1:nproj) --> 0 4.921466 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file 1h.pspnc Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 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 Note: local psp for atom with Z= 1.0 pspatm: epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file 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 1.85540327E+02 ecore*ucvol(ha*bohr**3) wfconv: 17 bands initialized randomly with npw=112600, for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 225199.000 225199.000 initro : for itypat= 1, take decay length= 0.7000, initro : indeed, coreel= 2.0000, nval= 4 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.6000, initro : indeed, coreel= 0.0000, nval= 1 and densty= 0.0000E+00. initro : for itypat= 3, take decay length= 0.5000, initro : indeed, coreel= 2.0000, nval= 6 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor call getng diel For input ecut= 1.108124E+01 best grid ngfft= 90 90 90 max ecut= 1.243697E+01 getng: value of mgfft= 90 and nfft= 729000 getng: values of ngfft(4),ngfft(5),ngfft(6) 91 91 90 getmpw: optimal value of mpw= 3575 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 160 160 160 ecut(hartree)= 35.000 => boxcut(ratio)= 2.11949 ewald : nr and ng are 2 and 15 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.28E-01 5.22E-01 2.12E-01 1.20E-01 2.55E-01 1.45E-01 1.25E-01 1.30E-01 res: 1.27E-01 1.26E-01 9.97E-02 1.21E-01 1.75E-01 1.00E-01 1.01E-01 9.59E-02 res: 9.64E-02 ene: -7.57E-01 -6.50E-01 -5.62E-01 -3.68E-01 -2.24E-01 -1.64E-01 -9.75E-02 -3.16E-02 ene: 8.46E-03 3.38E-02 5.02E-02 7.43E-02 8.12E-02 9.44E-02 1.02E-01 1.14E-01 ene: 1.23E-01 res: 2.84E-02 1.65E-02 3.61E-02 2.65E-02 4.57E-02 4.37E-02 5.96E-02 6.19E-02 res: 8.45E-02 1.24E-01 1.29E-01 4.16E-02 1.39E-02 5.04E-02 2.56E-02 2.66E-03 res: 1.16E-02 ene: -9.71E-01 -8.89E-01 -7.67E-01 -6.40E-01 -5.12E-01 -4.58E-01 -4.56E-01 -4.04E-01 ene: -3.68E-01 -3.61E-01 -3.28E-01 -2.92E-01 -1.03E-02 1.30E-02 3.02E-02 3.21E-02 ene: 4.80E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2 eigenvalues (hartree) for 17 bands after 3 non-SCF iterations with 4 CG line minimizations -9.7132E-01 -8.8935E-01 -7.6699E-01 -6.4008E-01 -5.1155E-01 -4.5770E-01 -4.5622E-01 -4.0412E-01 -3.6848E-01 -3.6084E-01 -3.2790E-01 -2.9191E-01 -1.0288E-02 1.2970E-02 3.0232E-02 3.2091E-02 4.8020E-02 Total charge density [el/Bohr^3] , Maximum= 6.2763E-01 at reduced coord. 0.3563 0.2313 0.1875 , Minimum= 3.9679E-06 at reduced coord. 0.9125 0.7063 0.7438 ETOT 1 -46.348342497715 -4.635E+01 1.290E-01 1.410E+05 9.004E-01 9.004E-01 scprqt: = -8.5129692E-02 hartree dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 1.19176E+01 3.34062E+00 2.62728E+00 2.40861E+00 2.24207E+00 6-10 : 2.20944E+00 2.13206E+00 2.09497E+00 1.97785E+00 1.88633E+00 11-15: 1.79586E+00 1.79120E+00 1.76028E+00 1.72465E+00 1.65815E+00 dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 1.00000E+00 1.00032E+00 1.00032E+00 1.00035E+00 1.00036E+00 Simple mixing update: residual square of the potential : 30405.4274900301 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.20E-02 3.46E-02 6.26E-02 9.76E-02 2.85E-01 3.74E-01 4.68E-01 3.66E-01 res: 3.07E-01 2.14E-01 1.67E-01 2.15E-01 2.01E-01 8.78E-02 3.29E-02 4.46E-02 res: 8.63E-02 ene: -2.20E+00 -2.00E+00 -1.56E+00 -1.48E+00 -1.45E+00 -1.41E+00 -1.34E+00 -1.20E+00 ene: -1.10E+00 -8.79E-01 -7.46E-01 -6.74E-01 -4.31E-01 -3.76E-01 -2.31E-01 -2.14E-01 ene: -1.17E-01 res: 1.02E-03 9.97E-04 7.94E-03 3.34E-03 4.56E-03 1.04E-02 9.51E-03 4.01E-02 res: 3.33E-02 5.92E-03 1.31E-02 6.94E-02 3.48E-02 6.13E-02 9.03E-02 1.07E-01 res: 1.41E-02 ene: -2.20E+00 -2.01E+00 -1.66E+00 -1.55E+00 -1.54E+00 -1.50E+00 -1.41E+00 -1.37E+00 ene: -1.17E+00 -9.02E-01 -8.49E-01 -7.99E-01 -6.76E-01 -6.34E-01 -5.69E-01 -5.11E-01 ene: -3.26E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4 eigenvalues (hartree) for 17 bands after 3 non-SCF iterations with 4 CG line minimizations -2.2045E+00 -2.0091E+00 -1.6564E+00 -1.5504E+00 -1.5427E+00 -1.4976E+00 -1.4086E+00 -1.3740E+00 -1.1731E+00 -9.0236E-01 -8.4890E-01 -7.9918E-01 -6.7553E-01 -6.3364E-01 -5.6874E-01 -5.1116E-01 -3.2580E-01 Total charge density [el/Bohr^3] , Maximum= 1.8764E+00 at reduced coord. 0.2063 0.2438 0.1625 , Minimum= 1.2038E-08 at reduced coord. 0.7188 0.2938 0.0688 ETOT 2 -43.324755672398 3.024E+00 1.073E-01 2.009E+05 1.189E+00 1.851E+00 scprqt: = -3.1620833E-02 hartree Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.443 0.557 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.48E-02 1.24E-02 4.52E-03 8.95E-03 9.69E-03 1.47E-02 7.78E-03 3.45E-03 res: 4.45E-02 4.61E-02 4.64E-02 2.56E-02 1.71E-01 4.40E-02 5.12E-02 4.69E-02 res: 6.09E-02 ene: -1.39E+00 -1.28E+00 -1.08E+00 -9.30E-01 -8.56E-01 -8.30E-01 -7.84E-01 -7.62E-01 ene: -7.29E-01 -6.93E-01 -6.76E-01 -6.67E-01 -6.49E-01 -5.98E-01 -5.64E-01 -2.74E-01 ene: -1.32E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.3885E+00 -1.2821E+00 -1.0765E+00 -9.2963E-01 -8.5593E-01 -8.2969E-01 -7.8444E-01 -7.6207E-01 -7.2913E-01 -6.9337E-01 -6.7628E-01 -6.6681E-01 -6.4925E-01 -5.9791E-01 -5.6363E-01 -2.7430E-01 -1.3205E-01 Total charge density [el/Bohr^3] , Maximum= 1.2631E+00 at reduced coord. 0.2000 0.2500 0.1625 , Minimum= 1.9308E-09 at reduced coord. 0.7813 0.5563 0.1688 ETOT 3 -53.820713911226 -1.050E+01 1.706E-01 1.790E+04 1.594E+00 4.059E-01 scprqt: = -2.4916870E-02 hartree Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.548 0.128 0.324 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.38E-03 1.76E-03 2.21E-03 4.23E-03 2.41E-03 2.21E-03 2.29E-03 4.08E-03 res: 1.30E-03 2.07E-03 2.08E-03 2.45E-03 1.49E-03 2.77E-03 3.58E-03 6.59E-03 res: 3.03E-03 ene: -1.29E+00 -1.21E+00 -9.46E-01 -8.36E-01 -7.50E-01 -7.21E-01 -6.82E-01 -6.74E-01 ene: -6.10E-01 -6.01E-01 -5.67E-01 -5.56E-01 -5.47E-01 -5.15E-01 -5.07E-01 -2.77E-01 ene: -1.26E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2937E+00 -1.2054E+00 -9.4605E-01 -8.3576E-01 -7.5040E-01 -7.2122E-01 -6.8151E-01 -6.7395E-01 -6.0959E-01 -6.0058E-01 -5.6692E-01 -5.5609E-01 -5.4672E-01 -5.1498E-01 -5.0716E-01 -2.7706E-01 -1.2563E-01 Total charge density [el/Bohr^3] , Maximum= 1.1454E+00 at reduced coord. 0.2000 0.2500 0.1625 , Minimum= 1.5114E-10 at reduced coord. 0.8250 0.3875 0.0375 ETOT 4 -54.538613323772 -7.179E-01 6.592E-03 9.885E+03 3.919E-01 7.779E-02 scprqt: = -1.5844442E-02 hartree Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.655 -0.160E-01 0.989E-01 0.262 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.50E-04 1.64E-04 5.90E-04 1.17E-03 9.24E-04 1.82E-04 5.83E-04 5.13E-04 res: 8.10E-04 7.15E-04 5.02E-04 1.15E-04 9.18E-04 5.42E-04 4.70E-04 3.12E-04 res: 3.58E-04 ene: -1.26E+00 -1.18E+00 -8.73E-01 -7.81E-01 -6.96E-01 -6.90E-01 -6.39E-01 -6.32E-01 ene: -5.73E-01 -5.36E-01 -5.29E-01 -4.97E-01 -4.87E-01 -4.49E-01 -4.35E-01 -2.36E-01 ene: -1.01E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2595E+00 -1.1815E+00 -8.7348E-01 -7.8128E-01 -6.9645E-01 -6.9002E-01 -6.3931E-01 -6.3158E-01 -5.7299E-01 -5.3613E-01 -5.2898E-01 -4.9716E-01 -4.8693E-01 -4.4933E-01 -4.3506E-01 -2.3618E-01 -1.0120E-01 Total charge density [el/Bohr^3] , Maximum= 1.1770E+00 at reduced coord. 0.2000 0.2500 0.1625 , Minimum= 1.8909E-11 at reduced coord. 0.7938 0.7125 0.4938 ETOT 5 -54.542289367789 -3.676E-03 1.172E-03 6.418E+03 8.664E-02 9.845E-02 scprqt: = -1.4161690E-02 hartree dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 2.84331E+00 2.58251E+00 2.35838E+00 2.30571E+00 2.13613E+00 6-10 : 2.07602E+00 1.88326E+00 1.84648E+00 1.83484E+00 1.79993E+00 11-15: 1.75423E+00 1.74233E+00 1.71349E+00 1.69253E+00 1.67774E+00 dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix 1-5 : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.471 0.986E-01 0.223E-01 0.102 0.307 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.28E-05 2.18E-05 2.58E-05 2.47E-05 4.10E-05 2.88E-05 6.77E-05 8.98E-05 res: 9.12E-05 6.31E-06 3.68E-05 6.28E-05 9.53E-06 1.94E-05 1.92E-05 6.78E-05 res: 4.10E-05 ene: -1.25E+00 -1.17E+00 -8.52E-01 -7.65E-01 -6.83E-01 -6.78E-01 -6.25E-01 -6.16E-01 ene: -5.60E-01 -5.28E-01 -5.06E-01 -4.84E-01 -4.66E-01 -4.27E-01 -4.12E-01 -2.17E-01 ene: -8.34E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2487E+00 -1.1721E+00 -8.5227E-01 -7.6506E-01 -6.8323E-01 -6.7797E-01 -6.2522E-01 -6.1554E-01 -5.5975E-01 -5.2814E-01 -5.0611E-01 -4.8401E-01 -4.6585E-01 -4.2711E-01 -4.1171E-01 -2.1730E-01 -8.3353E-02 Total charge density [el/Bohr^3] , Maximum= 1.2010E+00 at reduced coord. 0.2000 0.2500 0.1625 , Minimum= 7.7654E-12 at reduced coord. 0.0000 0.7875 0.1250 ETOT 6 -54.491738496810 5.055E-02 9.124E-05 5.465E+03 2.637E-02 1.132E-01 scprqt: = -1.3994690E-02 hartree Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.62 -0.461 -0.296 -0.162 0.379E-01 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.38E-04 1.46E-04 2.69E-04 5.12E-04 8.64E-05 3.13E-04 1.20E-04 2.48E-04 res: 2.05E-04 1.21E-04 1.52E-04 1.04E-04 1.33E-04 8.84E-05 1.42E-04 3.56E-05 res: 2.13E-04 ene: -1.17E+00 -1.10E+00 -7.64E-01 -6.83E-01 -6.01E-01 -5.86E-01 -5.47E-01 -5.34E-01 ene: -4.78E-01 -4.54E-01 -4.12E-01 -3.92E-01 -3.66E-01 -3.29E-01 -3.14E-01 -1.41E-01 ene: -3.88E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1692E+00 -1.0961E+00 -7.6361E-01 -6.8328E-01 -6.0061E-01 -5.8617E-01 -5.4729E-01 -5.3410E-01 -4.7823E-01 -4.5443E-01 -4.1187E-01 -3.9236E-01 -3.6609E-01 -3.2928E-01 -3.1365E-01 -1.4058E-01 -3.8815E-02 Total charge density [el/Bohr^3] , Maximum= 1.1918E+00 at reduced coord. 0.2000 0.2500 0.1625 , Minimum= 9.5737E-12 at reduced coord. 0.7750 0.7375 0.1563 ETOT 7 -54.525695618110 -3.396E-02 5.121E-04 2.334E+03 3.492E-02 1.114E-01 scprqt: = -1.5051001E-02 hartree Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.28 1.02 -0.202 -0.508 -0.467 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.43E-03 1.24E-03 9.11E-04 1.12E-03 9.97E-04 8.44E-04 1.29E-03 1.11E-03 res: 1.32E-03 8.68E-04 8.01E-04 1.45E-03 5.28E-04 5.00E-04 6.10E-04 1.55E-03 res: 1.80E-03 ene: -9.77E-01 -8.74E-01 -5.88E-01 -4.99E-01 -3.93E-01 -3.78E-01 -3.63E-01 -3.37E-01 ene: -2.84E-01 -2.53E-01 -2.28E-01 -1.68E-01 -1.68E-01 -1.37E-01 -1.18E-01 -7.65E-04 ene: 2.82E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -9.7744E-01 -8.7422E-01 -5.8756E-01 -4.9863E-01 -3.9265E-01 -3.7834E-01 -3.6258E-01 -3.3670E-01 -2.8368E-01 -2.5250E-01 -2.2756E-01 -1.6776E-01 -1.6761E-01 -1.3655E-01 -1.1838E-01 -7.6505E-04 2.8157E-02 Total charge density [el/Bohr^3] , Maximum= 1.1168E+00 at reduced coord. 0.1875 0.2438 0.1938 , Minimum= 1.7169E-10 at reduced coord. 0.2000 0.6438 0.1813 ETOT 8 -54.578095521053 -5.240E-02 1.804E-03 5.260E+03 1.050E-01 9.652E-02 scprqt: = -2.1283287E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.216 0.580 1.58 -0.391 -0.457 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.09E-05 6.45E-06 3.97E-05 7.03E-05 7.24E-05 6.50E-05 2.42E-05 3.97E-05 res: 3.74E-05 3.59E-05 3.08E-05 3.68E-05 4.20E-05 1.13E-05 1.07E-05 4.84E-05 res: 1.67E-04 ene: -9.89E-01 -8.88E-01 -6.06E-01 -5.18E-01 -4.13E-01 -3.95E-01 -3.77E-01 -3.54E-01 ene: -3.01E-01 -2.68E-01 -2.47E-01 -1.94E-01 -1.84E-01 -1.63E-01 -1.46E-01 -1.03E-02 ene: 1.17E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -9.8927E-01 -8.8751E-01 -6.0617E-01 -5.1762E-01 -4.1269E-01 -3.9469E-01 -3.7683E-01 -3.5400E-01 -3.0117E-01 -2.6821E-01 -2.4654E-01 -1.9431E-01 -1.8409E-01 -1.6274E-01 -1.4556E-01 -1.0346E-02 1.1712E-02 Total charge density [el/Bohr^3] , Maximum= 1.1019E+00 at reduced coord. 0.1875 0.2438 0.1938 , Minimum= 1.4347E-11 at reduced coord. 0.7250 0.0938 0.7438 ETOT 9 -54.613283757578 -3.519E-02 1.674E-04 4.511E+03 1.737E-02 8.493E-02 scprqt: = -1.8625365E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.341 0.189 -0.263 2.09 -0.508 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.89E-05 9.62E-06 8.76E-05 1.51E-04 1.58E-04 9.27E-05 6.33E-05 1.15E-04 res: 1.21E-04 1.34E-04 1.11E-04 2.19E-05 8.89E-05 3.99E-05 2.03E-05 2.52E-05 res: 1.00E-04 ene: -9.83E-01 -8.81E-01 -6.13E-01 -5.22E-01 -4.24E-01 -3.89E-01 -3.75E-01 -3.57E-01 ene: -3.02E-01 -2.74E-01 -2.46E-01 -2.11E-01 -1.87E-01 -1.75E-01 -1.63E-01 -7.08E-03 ene: 9.96E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -9.8272E-01 -8.8112E-01 -6.1295E-01 -5.2220E-01 -4.2437E-01 -3.8908E-01 -3.7520E-01 -3.5744E-01 -3.0216E-01 -2.7359E-01 -2.4628E-01 -2.1059E-01 -1.8720E-01 -1.7488E-01 -1.6338E-01 -7.0817E-03 9.9611E-03 Total charge density [el/Bohr^3] , Maximum= 1.0851E+00 at reduced coord. 0.1875 0.2438 0.1938 , Minimum= 1.0916E-11 at reduced coord. 0.7063 0.5438 0.8313 ETOT 10 -54.645202560640 -3.192E-02 1.583E-04 3.390E+03 1.282E-02 7.337E-02 scprqt: = -1.8241926E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.16 -0.973 0.197 -2.31 1.48 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.67E-04 5.19E-04 2.99E-03 6.01E-03 4.13E-03 1.08E-03 1.52E-03 2.23E-03 res: 2.44E-03 3.55E-03 1.48E-03 1.04E-03 2.97E-03 2.25E-03 1.25E-03 2.77E-03 res: 6.61E-04 ene: -1.07E+00 -9.78E-01 -7.85E-01 -6.72E-01 -5.80E-01 -5.14E-01 -4.98E-01 -4.77E-01 ene: -4.35E-01 -4.19E-01 -4.07E-01 -3.81E-01 -3.67E-01 -3.36E-01 -2.95E-01 -9.94E-02 ene: -4.10E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0659E+00 -9.7777E-01 -7.8510E-01 -6.7158E-01 -5.8019E-01 -5.1438E-01 -4.9818E-01 -4.7732E-01 -4.3524E-01 -4.1931E-01 -4.0677E-01 -3.8121E-01 -3.6718E-01 -3.3566E-01 -2.9461E-01 -9.9430E-02 -4.1045E-02 Total charge density [el/Bohr^3] , Maximum= 1.0557E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 9.7485E-09 at reduced coord. 0.2313 0.5625 0.2438 ETOT 11 -54.705491966348 -6.029E-02 6.014E-03 1.027E+03 1.005E-01 2.712E-02 scprqt: = -1.8691354E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.554 0.387 0.232 0.143E-01 -0.846 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.96E-05 6.44E-05 6.10E-05 1.25E-04 1.14E-04 5.63E-05 6.76E-05 6.05E-05 res: 1.08E-04 1.19E-04 1.24E-04 1.06E-04 3.77E-05 3.96E-05 2.94E-05 5.49E-05 res: 6.79E-05 ene: -1.04E+00 -9.52E-01 -7.45E-01 -6.36E-01 -5.52E-01 -4.79E-01 -4.65E-01 -4.54E-01 ene: -4.02E-01 -3.89E-01 -3.70E-01 -3.47E-01 -3.31E-01 -3.15E-01 -2.68E-01 -6.99E-02 ene: -3.30E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0413E+00 -9.5244E-01 -7.4536E-01 -6.3641E-01 -5.5211E-01 -4.7925E-01 -4.6508E-01 -4.5375E-01 -4.0160E-01 -3.8948E-01 -3.7044E-01 -3.4688E-01 -3.3057E-01 -3.1490E-01 -2.6781E-01 -6.9907E-02 -3.2985E-02 Total charge density [el/Bohr^3] , Maximum= 1.0624E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 1.2264E-11 at reduced coord. 0.8625 0.5438 0.2063 ETOT 12 -54.714424361090 -8.932E-03 1.248E-04 1.398E+02 1.987E-02 1.004E-02 scprqt: = -1.6145075E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.01 0.234 -1.15 1.02 0.698E-01 ITER STEP NUMBER 13 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.07E-05 3.55E-05 9.98E-06 6.19E-06 6.25E-06 3.01E-05 2.25E-05 3.11E-05 res: 1.93E-05 2.89E-05 4.09E-06 1.27E-05 1.27E-05 3.70E-05 2.29E-05 5.75E-05 res: 2.46E-05 ene: -1.01E+00 -9.16E-01 -7.17E-01 -6.09E-01 -5.25E-01 -4.48E-01 -4.36E-01 -4.22E-01 ene: -3.73E-01 -3.59E-01 -3.43E-01 -3.19E-01 -3.04E-01 -2.82E-01 -2.31E-01 -3.87E-02 ene: -1.99E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0092E+00 -9.1640E-01 -7.1659E-01 -6.0851E-01 -5.2499E-01 -4.4844E-01 -4.3577E-01 -4.2204E-01 -3.7254E-01 -3.5925E-01 -3.4331E-01 -3.1866E-01 -3.0356E-01 -2.8232E-01 -2.3119E-01 -3.8661E-02 -1.9860E-02 Total charge density [el/Bohr^3] , Maximum= 1.0552E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 1.0437E-11 at reduced coord. 0.7688 0.7438 0.1500 ETOT 13 -54.715096456745 -6.721E-04 5.753E-05 6.748E+00 1.569E-02 1.199E-02 scprqt: = -1.6327719E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.718 0.268 0.261 -1.19 0.888 ITER STEP NUMBER 14 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.40E-06 3.36E-06 1.22E-06 1.13E-06 9.68E-07 3.58E-06 2.50E-06 3.99E-06 res: 3.13E-06 5.04E-06 6.54E-07 3.33E-06 1.50E-06 4.14E-06 2.51E-06 6.67E-06 res: 4.58E-06 ene: -1.01E+00 -9.19E-01 -7.16E-01 -6.08E-01 -5.25E-01 -4.49E-01 -4.36E-01 -4.24E-01 ene: -3.73E-01 -3.61E-01 -3.43E-01 -3.18E-01 -3.03E-01 -2.85E-01 -2.35E-01 -3.99E-02 ene: -2.01E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0108E+00 -9.1948E-01 -7.1605E-01 -6.0803E-01 -5.2498E-01 -4.4890E-01 -4.3603E-01 -4.2440E-01 -3.7274E-01 -3.6056E-01 -3.4262E-01 -3.1843E-01 -3.0304E-01 -2.8485E-01 -2.3486E-01 -3.9938E-02 -2.0081E-02 Total charge density [el/Bohr^3] , Maximum= 1.0564E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 6.0893E-12 at reduced coord. 0.6750 0.7000 0.1313 ETOT 14 -54.715504358156 -4.079E-04 6.669E-06 3.886E+00 1.051E-02 9.823E-03 scprqt: = -1.6249654E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.981 -0.233E-01 -0.880E-01 0.163 -0.262 ITER STEP NUMBER 15 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.28E-07 2.04E-07 2.03E-07 9.18E-08 1.43E-07 2.35E-07 1.84E-07 1.89E-07 res: 9.85E-08 1.32E-07 6.13E-08 1.51E-07 1.41E-07 1.45E-07 6.52E-08 4.53E-07 res: 2.62E-07 ene: -1.01E+00 -9.21E-01 -7.17E-01 -6.10E-01 -5.26E-01 -4.50E-01 -4.37E-01 -4.26E-01 ene: -3.74E-01 -3.62E-01 -3.44E-01 -3.20E-01 -3.04E-01 -2.86E-01 -2.36E-01 -4.12E-02 ene: -2.06E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0122E+00 -9.2071E-01 -7.1746E-01 -6.0952E-01 -5.2630E-01 -4.5018E-01 -4.3733E-01 -4.2559E-01 -3.7412E-01 -3.6182E-01 -3.4404E-01 -3.1977E-01 -3.0427E-01 -2.8610E-01 -2.3582E-01 -4.1172E-02 -2.0568E-02 Total charge density [el/Bohr^3] , Maximum= 1.0577E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 5.9241E-12 at reduced coord. 0.6750 0.7000 0.1313 ETOT 15 -54.715495384336 8.974E-06 4.533E-07 1.483E+00 3.818E-03 1.086E-02 scprqt: = -1.6231234E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.03 0.159 -0.149 -0.122 0.858E-01 ITER STEP NUMBER 16 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.35E-07 4.48E-07 9.93E-08 7.40E-08 5.91E-08 2.83E-07 2.18E-07 5.20E-07 res: 2.61E-07 4.60E-07 3.77E-08 2.30E-07 1.25E-07 5.69E-07 2.47E-07 2.81E-07 res: 1.02E-07 ene: -1.01E+00 -9.21E-01 -7.17E-01 -6.09E-01 -5.26E-01 -4.50E-01 -4.37E-01 -4.26E-01 ene: -3.74E-01 -3.62E-01 -3.44E-01 -3.20E-01 -3.04E-01 -2.86E-01 -2.37E-01 -4.15E-02 ene: -2.07E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0123E+00 -9.2128E-01 -7.1716E-01 -6.0919E-01 -5.2603E-01 -4.5018E-01 -4.3728E-01 -4.2594E-01 -3.7396E-01 -3.6191E-01 -3.4364E-01 -3.1953E-01 -3.0398E-01 -2.8640E-01 -2.3659E-01 -4.1467E-02 -2.0665E-02 Total charge density [el/Bohr^3] , Maximum= 1.0565E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 4.8543E-12 at reduced coord. 0.2188 0.7250 0.8875 ETOT 16 -54.715515472230 -2.009E-05 5.693E-07 1.004E+00 3.627E-03 9.530E-03 scprqt: = -1.6232010E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 2.41 -1.64 -0.242 0.397 0.490E-01 ITER STEP NUMBER 17 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.13E-07 3.85E-07 9.11E-08 2.82E-07 3.78E-07 1.41E-07 2.89E-07 4.10E-07 res: 4.35E-07 4.51E-07 2.20E-07 1.82E-07 5.94E-08 4.31E-07 1.95E-07 3.30E-07 res: 3.16E-07 ene: -1.01E+00 -9.23E-01 -7.18E-01 -6.10E-01 -5.27E-01 -4.51E-01 -4.38E-01 -4.28E-01 ene: -3.75E-01 -3.63E-01 -3.45E-01 -3.21E-01 -3.05E-01 -2.88E-01 -2.38E-01 -4.26E-02 ene: -2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0142E+00 -9.2292E-01 -7.1812E-01 -6.1044E-01 -5.2739E-01 -4.5123E-01 -4.3837E-01 -4.2758E-01 -3.7518E-01 -3.6337E-01 -3.4467E-01 -3.2053E-01 -3.0480E-01 -2.8824E-01 -2.3800E-01 -4.2616E-02 -2.1379E-02 Total charge density [el/Bohr^3] , Maximum= 1.0599E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 4.9305E-12 at reduced coord. 0.2188 0.7250 0.8875 ETOT 17 -54.715489549755 2.592E-05 5.133E-07 1.458E-01 3.483E-03 1.209E-02 scprqt: = -1.6217520E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.892 0.880 -0.765 -0.198 0.197 ITER STEP NUMBER 18 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 8.70E-07 7.63E-07 1.22E-07 4.93E-07 6.03E-07 1.86E-07 4.98E-07 8.14E-07 res: 7.38E-07 7.65E-07 3.61E-07 2.56E-07 8.06E-08 9.19E-07 3.35E-07 3.94E-07 res: 2.07E-07 ene: -1.01E+00 -9.22E-01 -7.18E-01 -6.10E-01 -5.27E-01 -4.51E-01 -4.38E-01 -4.27E-01 ene: -3.75E-01 -3.63E-01 -3.44E-01 -3.20E-01 -3.05E-01 -2.87E-01 -2.38E-01 -4.23E-02 ene: -2.13E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0128E+00 -9.2204E-01 -7.1799E-01 -6.0991E-01 -5.2665E-01 -4.5102E-01 -4.3802E-01 -4.2664E-01 -3.7465E-01 -3.6263E-01 -3.4441E-01 -3.2032E-01 -3.0477E-01 -2.8703E-01 -2.3751E-01 -4.2254E-02 -2.1271E-02 Total charge density [el/Bohr^3] , Maximum= 1.0562E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 6.0370E-12 at reduced coord. 0.6750 0.7000 0.1313 ETOT 18 -54.715513146516 -2.360E-05 9.186E-07 3.538E-02 4.642E-03 9.621E-03 scprqt: = -1.6226423E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.764 0.249 -0.440E-01 0.834E-01 -0.913E-01 ITER STEP NUMBER 19 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.10E-07 1.05E-07 1.31E-08 5.22E-08 6.14E-08 2.07E-08 5.49E-08 1.06E-07 res: 7.99E-08 8.81E-08 3.84E-08 2.69E-08 7.35E-09 1.29E-07 4.33E-08 4.30E-08 res: 1.83E-08 ene: -1.01E+00 -9.22E-01 -7.18E-01 -6.10E-01 -5.27E-01 -4.51E-01 -4.38E-01 -4.27E-01 ene: -3.75E-01 -3.63E-01 -3.44E-01 -3.20E-01 -3.05E-01 -2.87E-01 -2.38E-01 -4.23E-02 ene: -2.13E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0132E+00 -9.2223E-01 -7.1799E-01 -6.1005E-01 -5.2687E-01 -4.5103E-01 -4.3809E-01 -4.2687E-01 -3.7479E-01 -3.6281E-01 -3.4447E-01 -3.2036E-01 -3.0476E-01 -2.8735E-01 -2.3756E-01 -4.2303E-02 -2.1308E-02 Total charge density [el/Bohr^3] , Maximum= 1.0573E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 4.8312E-12 at reduced coord. 0.2188 0.7250 0.8875 ETOT 19 -54.715519581961 -6.435E-06 1.293E-07 9.873E-04 1.741E-03 9.958E-03 scprqt: = -1.6225875E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.16 -0.942E-01 -0.756E-01 -0.431E-01 0.579E-01 ITER STEP NUMBER 20 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.52E-10 3.38E-10 2.37E-10 1.28E-10 2.40E-10 4.60E-10 4.54E-10 4.00E-10 res: 3.72E-10 3.74E-10 1.14E-10 2.46E-10 2.28E-10 3.44E-10 3.30E-10 2.29E-09 res: 1.59E-10 ene: -1.01E+00 -9.22E-01 -7.18E-01 -6.10E-01 -5.27E-01 -4.51E-01 -4.38E-01 -4.27E-01 ene: -3.75E-01 -3.63E-01 -3.44E-01 -3.20E-01 -3.05E-01 -2.87E-01 -2.38E-01 -4.23E-02 ene: -2.13E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0132E+00 -9.2218E-01 -7.1798E-01 -6.1002E-01 -5.2684E-01 -4.5101E-01 -4.3806E-01 -4.2682E-01 -3.7476E-01 -3.6277E-01 -3.4446E-01 -3.2034E-01 -3.0474E-01 -2.8730E-01 -2.3751E-01 -4.2261E-02 -2.1287E-02 Total charge density [el/Bohr^3] , Maximum= 1.0573E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 4.8428E-12 at reduced coord. 0.2188 0.7250 0.8875 ETOT 20 -54.715519595430 -1.347E-08 2.289E-09 8.067E-05 8.402E-05 9.991E-03 scprqt: = -1.6225667E-02 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.765 0.262 -0.149E-01 -0.160E-01 -0.793E-02 ITER STEP NUMBER 21 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 21 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.18E-11 1.01E-10 2.18E-11 1.07E-11 1.47E-11 6.80E-11 5.25E-11 1.10E-10 res: 4.93E-11 7.02E-11 7.09E-12 3.63E-11 2.69E-11 1.15E-10 6.58E-11 1.60E-10 res: 2.03E-11 ene: -1.01E+00 -9.22E-01 -7.18E-01 -6.10E-01 -5.27E-01 -4.51E-01 -4.38E-01 -4.27E-01 ene: -3.75E-01 -3.63E-01 -3.44E-01 -3.20E-01 -3.05E-01 -2.87E-01 -2.38E-01 -4.23E-02 ene: -2.13E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 17 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0132E+00 -9.2219E-01 -7.1797E-01 -6.1002E-01 -5.2684E-01 -4.5101E-01 -4.3806E-01 -4.2683E-01 -3.7476E-01 -3.6278E-01 -3.4445E-01 -3.2034E-01 -3.0474E-01 -2.8731E-01 -2.3752E-01 -4.2266E-02 -2.1286E-02 Total charge density [el/Bohr^3] , Maximum= 1.0573E+00 at reduced coord. 0.3625 0.2375 0.1813 , Minimum= 4.8256E-12 at reduced coord. 0.2188 0.7250 0.8875 ETOT 21 -54.715519602145 -6.715E-09 1.596E-10 2.122E-06 5.157E-05 9.978E-03 scprqt: = -1.6225639E-02 hartree At SCF step 21, etot is converged : for the second time, diff in etot= 6.715E-09 < toldfe= 1.000E-06 forstrnps : usepaw= 0 strhar : before mpi_comm, harstr= 8.187808963133618E-003 1.135915848323548E-002 7.557925316869041E-003 5.819902337919956E-004 7.510871386922458E-004 -9.156155083874376E-005 strhar : after mpi_comm, harstr= 8.187808963133618E-003 1.135915848323548E-002 7.557925316869041E-003 5.819902337919956E-004 7.510871386922458E-004 -9.156155083874376E-005 strhar : ehart,ucvol= 98.2512781953520 22775.6292179288 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.34747479E-06 sigma(3 2)= 2.88992177E-07 sigma(2 2)= 3.68812886E-07 sigma(3 1)= 2.48060732E-07 sigma(3 3)= -1.48360760E-06 sigma(2 1)= -6.83192518E-08 ioarr: writing density data ioarr: file name is prop-xo_DS1_DEN ioarr: data written to disk file prop-xo_DS1_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file prop-xo_DS1_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.34747479E-06 sigma(3 2)= 2.88992177E-07 sigma(2 2)= 3.68812886E-07 sigma(3 1)= 2.48060732E-07 sigma(3 3)= -1.48360760E-06 sigma(2 1)= -6.83192518E-08 -Cartesian components of stress tensor (GPa) [Pressure= 2.4147E-02 GPa] - sigma(1 1)= -3.96440704E-02 sigma(3 2)= 8.50244195E-03 - sigma(2 2)= 1.08508479E-02 sigma(3 1)= 7.29819747E-03 - sigma(3 3)= -4.36492353E-02 sigma(2 1)= -2.01002145E-03 gstate : exiting == END DATASET(S) ============================================================== ================================================================================ npband= 0 1 npband= 1 1 -outvars: echo values of variables after computation -------- npband= 0 1 npband= 1 1 acell 2.8345891993E+01 2.8345891993E+01 2.8345891993E+01 Bohr amu 1.20110000E+01 1.00794000E+00 1.59994000E+01 ecut 3.50000000E+01 Hartree etotal1 -5.4715519602E+01 fcart1 -2.2876884665E-03 -4.8544516084E-04 3.7413955412E-03 -5.9536856677E-03 5.8932561060E-04 -3.8588086459E-03 9.9780876337E-03 -8.8874534546E-04 4.1869037897E-03 -1.8835363082E-03 1.3810362563E-03 -9.1668040942E-03 5.9300696259E-03 5.2185690361E-04 2.6979415674E-03 -6.6499045984E-04 -3.1020701055E-04 -1.4640602565E-05 -3.2679607622E-04 2.3885600152E-04 -2.0667496816E-04 -5.8741414745E-03 -1.2484052416E-03 2.6581996528E-03 1.8291959276E-04 1.1695545494E-04 -2.7828154265E-04 3.1120874800E-04 1.5168037541E-04 -7.4285971043E-05 5.8855285267E-04 -6.6907843963E-05 3.1505527337E-04 iprcel 45 istwfk 2 jdtset 1 kptopt 0 P mkmem 1 natom 11 nband 17 ndtset 1 ngfft 160 160 160 nkpt 1 nstep 500 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 0.000000 0.000000 spgroup 1 strten1 -1.3474747901E-06 3.6881288565E-07 -1.4836076040E-06 2.8899217669E-07 2.4806073164E-07 -6.8319251819E-08 toldfe 1.00000000E-06 Hartree typat 1 3 3 2 1 2 2 1 2 2 2 xangst 4.0123737810E+00 3.5284583550E+00 1.8257677012E+01 2.9614066720E+00 3.6541822840E+00 1.7667516636E+01 5.2018137190E+00 3.5482754860E+00 1.7625893274E+01 5.0110349710E+00 3.6942777740E+00 1.6668756828E+01 4.1657929960E+00 3.3527094340E+00 1.9725768779E+01 4.9264487390E+00 2.5706013470E+00 1.9902103802E+01 4.6280295610E+00 4.2832509360E+00 2.0110641693E+01 2.8605389730E+00 3.0635116550E+00 2.0407685873E+01 2.9808304320E+00 3.0317927930E+00 2.1501580929E+01 2.4473299050E+00 2.0962009880E+00 2.0079146255E+01 2.1121937440E+00 3.8317839470E+00 2.0155264158E+01 xcart 7.5822875889E+00 6.6678199622E+00 3.4502009375E+01 5.5962475782E+00 6.9054037564E+00 3.3386767890E+01 9.8300033232E+00 6.7052689126E+00 3.3308111135E+01 9.4694837375E+00 6.9811732517E+00 3.1499385381E+01 7.8722078887E+00 6.3357026334E+00 3.7276300753E+01 9.3096389244E+00 4.8577325427E+00 3.7609525654E+01 8.7457084052E+00 8.0941712275E+00 3.8003605156E+01 5.4056352514E+00 5.7891980329E+00 3.8564937306E+01 5.6329531651E+00 5.7292580704E+00 4.0632099380E+01 4.6247832773E+00 3.9612457868E+00 3.7944087404E+01 3.9914677158E+00 7.2410222602E+00 3.8087929395E+01 xred 2.6749158540E-01 2.3523055700E-01 1.2171784675E+00 1.9742711147E-01 2.4361215227E-01 1.1778344424E+00 3.4678758127E-01 2.3655169907E-01 1.1750595516E+00 3.3406899807E-01 2.4628518493E-01 1.1112504552E+00 2.7771953307E-01 2.2351396227E-01 1.3150512519E+00 3.2842991593E-01 1.7137342313E-01 1.3268069201E+00 3.0853530407E-01 2.8555006240E-01 1.3407094462E+00 1.9070259820E-01 2.0423411033E-01 1.3605123915E+00 1.9872202880E-01 2.0211951953E-01 1.4334387286E+00 1.6315532700E-01 1.3974673253E-01 1.3386097503E+00 1.4081291627E-01 2.5545226313E-01 1.3436842772E+00 znucl 6.00000 1.00000 8.00000 ================================================================================ ================================================================================ 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 http://www.abinit.org/about/?text=acknowledgments. [1] Preconditioning of self-consistent-field cycles in density functional theory : the extrapolar method P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008). Comment : to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel. [2] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited, especially if you are using the GW part of ABINIT, as the authors of this part are not in the list of authors of the first paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). [3] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. And optionally : [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). [5] Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). Calculation completed. .Delivered 0 WARNINGs and 1 COMMENTs to log file.