Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-12GB running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on 1 cores, 1 groups ******************************************************************************* You are running the GPU port of VASP! When publishing results obtained with this version, please cite: - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096 - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017 in addition to the usual required citations (see manual). GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson. ******************************************************************************* ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Please note that VASP has recently been ported to GPU by means of | | OpenACC. You are running the CUDA-C GPU-port of VASP, which is | | deprecated and no longer actively developed, maintained, or | | supported. In the near future, the CUDA-C GPU-port of VASP will be | | dropped completely. We encourage you to switch to the OpenACC | | GPU-port of VASP as soon as possible. | | | ----------------------------------------------------------------------------- vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR C N O H POSCAR found : 4 types and 197 ions NWRITE = 1 LDA part: xc-table for Pade appr. of Perdew WARNING: The GPU port of VASP has been extensively tested for: ALGO=Normal, Fast, and VeryFast. Other algorithms may produce incorrect results or yield suboptimal performance. Handle with care! POSCAR, INCAR and KPOINTS ok, starting setup creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.397179398472E+04 0.39718E+04 -0.28903E+05 890 0.112E+03 DAV: 2 -0.104808021516E+04 -0.50199E+04 -0.48388E+04 1132 0.299E+02 DAV: 3 -0.152522969605E+04 -0.47715E+03 -0.47190E+03 1036 0.977E+01 DAV: 4 -0.153748570010E+04 -0.12256E+02 -0.12203E+02 1092 0.168E+01 DAV: 5 -0.153786738635E+04 -0.38169E+00 -0.38103E+00 1108 0.279E+00 0.624E+01 DAV: 6 -0.144818517705E+04 0.89682E+02 -0.17374E+02 996 0.197E+01 0.340E+01 DAV: 7 -0.143045214567E+04 0.17733E+02 -0.47876E+01 1060 0.114E+01 0.159E+01 DAV: 8 -0.142861310622E+04 0.18390E+01 -0.10629E+01 1036 0.498E+00 0.578E+00 DAV: 9 -0.142856182312E+04 0.51283E-01 -0.12661E+00 1044 0.235E+00 0.195E+00 DAV: 10 -0.142856013454E+04 0.16886E-02 -0.33656E-01 980 0.113E+00 0.618E-01 DAV: 11 -0.142856679792E+04 -0.66634E-02 -0.61152E-02 1028 0.455E-01 0.340E-01 DAV: 12 -0.142856803126E+04 -0.12333E-02 -0.96672E-03 988 0.237E-01 0.192E-01 DAV: 13 -0.142856673807E+04 0.12932E-02 -0.39362E-03 1004 0.179E-01 0.117E-01 DAV: 14 -0.142856519039E+04 0.15477E-02 -0.22486E-03 1028 0.128E-01 0.630E-02 DAV: 15 -0.142856461080E+04 0.57959E-03 -0.10000E-03 1044 0.788E-02 0.376E-02 DAV: 16 -0.142856445451E+04 0.15629E-03 -0.25072E-04 1132 0.415E-02 0.243E-02 DAV: 17 -0.142856439876E+04 0.55748E-04 -0.38589E-05 956 0.238E-02 0.123E-02 DAV: 18 -0.142856436847E+04 0.30290E-04 -0.84549E-06 820 0.225E-02 0.678E-03 DAV: 19 -0.142856435983E+04 0.86381E-05 -0.39264E-05 988 0.168E-02 1 F= -.14285644E+04 E0= -.14285813E+04 d E =-.142856E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.123E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142839127999E+04 0.17309E+00 -0.20829E+01 916 0.763E+00 0.137E+00 DAV: 2 -0.142844335611E+04 -0.52076E-01 -0.76491E-01 1068 0.128E+00 0.815E-01 DAV: 3 -0.142843343366E+04 0.99224E-02 -0.24000E-02 1028 0.300E-01 0.486E-01 DAV: 4 -0.142843097254E+04 0.24611E-02 -0.13966E-02 1020 0.222E-01 0.172E-01 DAV: 5 -0.142843095297E+04 0.19570E-04 -0.27889E-03 1076 0.102E-01 0.866E-02 DAV: 6 -0.142843092183E+04 0.31147E-04 -0.55259E-04 1012 0.461E-02 0.399E-02 DAV: 7 -0.142843089125E+04 0.30579E-04 -0.11021E-04 1028 0.216E-02 0.211E-02 DAV: 8 -0.142843087869E+04 0.12557E-04 -0.30154E-05 868 0.139E-02 0.812E-03 DAV: 9 -0.142843087211E+04 0.65863E-05 -0.81626E-06 652 0.963E-03 2 F= -.14284309E+04 E0= -.14284468E+04 d E =0.133488E+00 trial-energy change: 0.133488 1 .order 0.137559 -0.123083 0.398200 step: 0.2448(harm= 0.2361) dis= 0.00458 next Energy= -1428.579483 (dE=-0.151E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142855551430E+04 -0.12464E+00 -0.11863E+01 908 0.578E+00 0.103E+00 DAV: 2 -0.142858684884E+04 -0.31335E-01 -0.45847E-01 1068 0.977E-01 0.629E-01 DAV: 3 -0.142858110768E+04 0.57412E-02 -0.13306E-02 1036 0.224E-01 0.390E-01 DAV: 4 -0.142857952334E+04 0.15843E-02 -0.90583E-03 1012 0.175E-01 0.137E-01 DAV: 5 -0.142857951892E+04 0.44119E-05 -0.17045E-03 1036 0.795E-02 0.681E-02 DAV: 6 -0.142857950206E+04 0.16866E-04 -0.37081E-04 1028 0.369E-02 0.314E-02 DAV: 7 -0.142857948383E+04 0.18232E-04 -0.63562E-05 1004 0.165E-02 0.169E-02 DAV: 8 -0.142857947809E+04 0.57379E-05 -0.21155E-05 724 0.906E-03 3 F= -.14285795E+04 E0= -.14285959E+04 d E =-.151183E-01 curvature: -0.12 expect dE=-0.704E-02 dE for cont linesearch -0.466E-07 trial: gam= 0.48655 g(F)= 0.597E-01 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.849E+00) search vector abs. value= 0.886E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142859018396E+04 -0.10700E-01 -0.48325E+00 890 0.379E+00 0.625E-01 DAV: 2 -0.142859857657E+04 -0.83926E-02 -0.12890E-01 1028 0.568E-01 0.435E-01 DAV: 3 -0.142859664888E+04 0.19277E-02 -0.56749E-03 1028 0.164E-01 0.272E-01 DAV: 4 -0.142859635814E+04 0.29074E-03 -0.50029E-03 1004 0.121E-01 0.991E-02 DAV: 5 -0.142859631881E+04 0.39323E-04 -0.53909E-04 1116 0.515E-02 0.492E-02 DAV: 6 -0.142859631312E+04 0.56919E-05 -0.16816E-04 1036 0.254E-02 0.246E-02 DAV: 7 -0.142859630825E+04 0.48730E-05 -0.32859E-05 788 0.128E-02 4 F= -.14285963E+04 E0= -.14286125E+04 d E =-.168302E-01 trial-energy change: -0.016830 1 .order -0.016663 -0.050562 0.017236 step: 0.6355(harm= 0.6331) dis= 0.00692 next Energy= -1428.598473 (dE=-0.190E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142859809154E+04 -0.17784E-02 -0.30523E-01 900 0.952E-01 0.157E-01 DAV: 2 -0.142859859610E+04 -0.50456E-03 -0.81052E-03 1028 0.142E-01 0.109E-01 DAV: 3 -0.142859847086E+04 0.12524E-03 -0.35003E-04 1028 0.409E-02 0.685E-02 DAV: 4 -0.142859845106E+04 0.19804E-04 -0.31293E-04 1004 0.302E-02 0.249E-02 DAV: 5 -0.142859844757E+04 0.34912E-05 -0.31532E-05 788 0.127E-02 5 F= -.14285984E+04 E0= -.14286147E+04 d E =-.189695E-01 curvature: -0.47 expect dE=-0.217E-01 dE for cont linesearch -0.298E-07 trial: gam= 0.76308 g(F)= 0.461E-01 g(S)= 0.000E+00 ort = 0.749E-04 (trialstep = 0.730E+00) search vector abs. value= 0.978E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142857623577E+04 0.22215E-01 -0.53234E+00 890 0.395E+00 0.616E-01 DAV: 2 -0.142858569137E+04 -0.94556E-02 -0.14904E-01 1052 0.581E-01 0.367E-01 DAV: 3 -0.142858401132E+04 0.16800E-02 -0.54983E-03 1044 0.147E-01 0.220E-01 DAV: 4 -0.142858375844E+04 0.25288E-03 -0.29772E-03 1020 0.997E-02 0.848E-02 DAV: 5 -0.142858376454E+04 -0.60963E-05 -0.47330E-04 1044 0.452E-02 0.360E-02 DAV: 6 -0.142858375944E+04 0.50997E-05 -0.73827E-05 1004 0.173E-02 6 F= -.14285838E+04 E0= -.14286004E+04 d E =0.146881E-01 trial-energy change: 0.014688 1 .order 0.014993 -0.033709 0.063696 step: 0.2559(harm= 0.2528) dis= 0.00242 next Energy= -1428.604366 (dE=-0.592E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860121086E+04 -0.17446E-01 -0.22437E+00 890 0.257E+00 0.400E-01 DAV: 2 -0.142860518940E+04 -0.39785E-02 -0.63938E-02 1052 0.378E-01 0.240E-01 DAV: 3 -0.142860446289E+04 0.72651E-03 -0.22884E-03 1044 0.955E-02 0.146E-01 DAV: 4 -0.142860435355E+04 0.10934E-03 -0.12925E-03 1036 0.642E-02 0.565E-02 DAV: 5 -0.142860435930E+04 -0.57527E-05 -0.19664E-04 1036 0.288E-02 0.232E-02 DAV: 6 -0.142860435749E+04 0.18179E-05 -0.28784E-05 740 0.105E-02 7 F= -.14286044E+04 E0= -.14286209E+04 d E =-.590992E-02 curvature: -0.27 expect dE=-0.225E-02 dE for cont linesearch -0.429E-07 trial: gam= 0.18560 g(F)= 0.841E-02 g(S)= 0.000E+00 ort =-0.125E-03 (trialstep = 0.635E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860483811E+04 -0.47881E-03 -0.52366E-01 900 0.126E+00 0.174E-01 DAV: 2 -0.142860599632E+04 -0.11582E-02 -0.15160E-02 1052 0.189E-01 0.112E-01 DAV: 3 -0.142860588144E+04 0.11488E-03 -0.58682E-04 1068 0.447E-02 0.676E-02 DAV: 4 -0.142860584180E+04 0.39644E-04 -0.21612E-04 1020 0.302E-02 0.230E-02 DAV: 5 -0.142860583996E+04 0.18373E-05 -0.44164E-05 892 0.142E-02 8 F= -.14286058E+04 E0= -.14286222E+04 d E =-.148247E-02 trial-energy change: -0.001482 1 .order -0.001476 -0.005328 0.002376 step: 0.4395(harm= 0.4395) dis= 0.00206 next Energy= -1428.606200 (dE=-0.184E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860611531E+04 -0.27352E-03 -0.49778E-02 900 0.387E-01 0.532E-02 DAV: 2 -0.142860621759E+04 -0.10227E-03 -0.14169E-03 1052 0.582E-02 0.348E-02 DAV: 3 -0.142860620621E+04 0.11377E-04 -0.60638E-05 1044 0.141E-02 0.210E-02 DAV: 4 -0.142860620206E+04 0.41515E-05 -0.18377E-05 604 0.914E-03 9 F= -.14286062E+04 E0= -.14286226E+04 d E =-.184457E-02 curvature: -0.31 expect dE=-0.181E-02 dE for cont linesearch -0.165E-07 trial: gam= 0.69270 g(F)= 0.590E-02 g(S)= 0.000E+00 ort = 0.251E-04 (trialstep = 0.596E+00) search vector abs. value= 0.116E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860664297E+04 -0.43676E-03 -0.46923E-01 900 0.118E+00 0.156E-01 DAV: 2 -0.142860753736E+04 -0.89440E-03 -0.11571E-02 1036 0.161E-01 0.103E-01 DAV: 3 -0.142860746006E+04 0.77299E-04 -0.42182E-04 1060 0.389E-02 0.632E-02 DAV: 4 -0.142860743912E+04 0.20944E-04 -0.16028E-04 1020 0.256E-02 0.229E-02 DAV: 5 -0.142860743939E+04 -0.26762E-06 -0.35827E-05 812 0.126E-02 10 F= -.14286074E+04 E0= -.14286238E+04 d E =-.123733E-02 trial-energy change: -0.001237 1 .order -0.001242 -0.003528 0.001045 step: 0.4601(harm= 0.4601) dis= 0.00128 next Energy= -1428.607563 (dE=-0.136E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860751907E+04 -0.79949E-04 -0.24498E-02 900 0.270E-01 0.351E-02 DAV: 2 -0.142860756209E+04 -0.43020E-04 -0.59399E-04 1036 0.368E-02 0.240E-02 DAV: 3 -0.142860755705E+04 0.50374E-05 -0.22075E-05 668 0.915E-03 11 F= -.14286076E+04 E0= -.14286239E+04 d E =-.135499E-02 curvature: -0.45 expect dE=-0.219E-02 dE for cont linesearch -0.113E-06 trial: gam= 0.84182 g(F)= 0.488E-02 g(S)= 0.000E+00 ort =-0.540E-04 (trialstep = 0.507E+00) search vector abs. value= 0.130E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860753179E+04 0.30297E-04 -0.42401E-01 890 0.112E+00 0.149E-01 DAV: 2 -0.142860844592E+04 -0.91413E-03 -0.11185E-02 1028 0.158E-01 0.886E-02 DAV: 3 -0.142860839488E+04 0.51044E-04 -0.34651E-04 1052 0.346E-02 0.543E-02 DAV: 4 -0.142860838931E+04 0.55711E-05 -0.12058E-04 1012 0.222E-02 0.203E-02 DAV: 5 -0.142860839087E+04 -0.15657E-05 -0.26036E-05 724 0.112E-02 12 F= -.14286084E+04 E0= -.14286247E+04 d E =-.833822E-03 trial-energy change: -0.000834 1 .order -0.000834 -0.002450 0.000782 step: 0.3842(harm= 0.3842) dis= 0.00148 next Energy= -1428.608486 (dE=-0.929E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860843601E+04 -0.46702E-04 -0.24800E-02 900 0.270E-01 0.351E-02 DAV: 2 -0.142860848637E+04 -0.50357E-04 -0.64339E-04 1028 0.382E-02 0.221E-02 DAV: 3 -0.142860848250E+04 0.38645E-05 -0.20454E-05 692 0.861E-03 13 F= -.14286085E+04 E0= -.14286248E+04 d E =-.925451E-03 curvature: -0.52 expect dE=-0.137E-02 dE for cont linesearch -0.286E-08 trial: gam= 0.54151 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.848E-05 (trialstep = 0.482E+00) search vector abs. value= 0.645E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860879904E+04 -0.31267E-03 -0.19372E-01 900 0.741E-01 0.959E-02 DAV: 2 -0.142860918335E+04 -0.38432E-03 -0.47422E-03 1036 0.104E-01 0.575E-02 DAV: 3 -0.142860915791E+04 0.25442E-04 -0.13117E-04 1060 0.219E-02 0.349E-02 DAV: 4 -0.142860915417E+04 0.37423E-05 -0.58123E-05 988 0.155E-02 14 F= -.14286092E+04 E0= -.14286254E+04 d E =-.671663E-03 trial-energy change: -0.000672 1 .order -0.000650 -0.001278 -0.000022 step: 0.4906(harm= 0.4906) dis= 0.00148 next Energy= -1428.609132 (dE=-0.650E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860915600E+04 0.19053E-05 -0.74335E-05 892 0.153E-02 0.648E-03 DAV: 2 -0.142860915581E+04 0.19006E-06 -0.42383E-06 508 0.419E-03 15 F= -.14286092E+04 E0= -.14286254E+04 d E =-.673310E-03 curvature: -0.60 expect dE=-0.114E-02 dE for cont linesearch -0.134E-05 trial: gam= 0.67498 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.120E-03 (trialstep = 0.484E+00) search vector abs. value= 0.501E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860943682E+04 -0.28082E-03 -0.15389E-01 890 0.655E-01 0.844E-02 DAV: 2 -0.142860973524E+04 -0.29842E-03 -0.36589E-03 1020 0.887E-02 0.514E-02 DAV: 3 -0.142860971891E+04 0.16334E-04 -0.10258E-04 1068 0.181E-02 0.305E-02 DAV: 4 -0.142860971604E+04 0.28687E-05 -0.31485E-05 788 0.126E-02 16 F= -.14286097E+04 E0= -.14286259E+04 d E =-.560225E-03 trial-energy change: -0.000560 1 .order -0.000540 -0.000963 -0.000117 step: 0.5508(harm= 0.5508) dis= 0.00143 next Energy= -1428.609704 (dE=-0.548E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142860972531E+04 -0.64040E-05 -0.29513E-03 900 0.904E-02 0.142E-02 DAV: 2 -0.142860973047E+04 -0.51598E-05 -0.68628E-05 924 0.125E-02 17 F= -.14286097E+04 E0= -.14286260E+04 d E =-.574658E-03 curvature: -0.69 expect dE=-0.174E-02 dE for cont linesearch -0.660E-06 trial: gam= 1.34831 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.691E-04 (trialstep = 0.211E+00) search vector abs. value= 0.118E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861005439E+04 -0.32908E-03 -0.66873E-02 900 0.433E-01 0.570E-02 DAV: 2 -0.142861018304E+04 -0.12865E-03 -0.15739E-03 1028 0.583E-02 0.347E-02 DAV: 3 -0.142861017675E+04 0.62906E-05 -0.37436E-05 892 0.116E-02 18 F= -.14286102E+04 E0= -.14286264E+04 d E =-.446275E-03 trial-energy change: -0.000446 1 .order -0.000440 -0.000549 -0.000330 step: 0.5295(harm= 0.5295) dis= 0.00194 next Energy= -1428.610419 (dE=-0.689E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861016645E+04 0.16589E-04 -0.15103E-01 890 0.650E-01 0.855E-02 DAV: 2 -0.142861044555E+04 -0.27910E-03 -0.34597E-03 1028 0.867E-02 0.514E-02 DAV: 3 -0.142861043323E+04 0.12319E-04 -0.91033E-05 1068 0.175E-02 0.303E-02 DAV: 4 -0.142861043206E+04 0.11680E-05 -0.34917E-05 828 0.131E-02 19 F= -.14286104E+04 E0= -.14286267E+04 d E =-.701589E-03 curvature: -1.20 expect dE=-0.275E-02 dE for cont linesearch -0.185E-05 trial: gam= 0.96711 g(F)= 0.229E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.248E+00) search vector abs. value= 0.131E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861065861E+04 -0.22538E-03 -0.10232E-01 900 0.537E-01 0.705E-02 DAV: 2 -0.142861085730E+04 -0.19869E-03 -0.24277E-03 1012 0.732E-02 0.421E-02 DAV: 3 -0.142861084757E+04 0.97351E-05 -0.66157E-05 1036 0.153E-02 20 F= -.14286108E+04 E0= -.14286271E+04 d E =-.415509E-03 trial-energy change: -0.000416 1 .order -0.000390 -0.000535 -0.000244 step: 0.4561(harm= 0.4561) dis= 0.00218 next Energy= -1428.610924 (dE=-0.492E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861083465E+04 0.22651E-04 -0.70790E-02 890 0.446E-01 0.623E-02 DAV: 2 -0.142861095886E+04 -0.12420E-03 -0.15884E-03 1012 0.593E-02 0.379E-02 DAV: 3 -0.142861095264E+04 0.62178E-05 -0.51019E-05 988 0.132E-02 21 F= -.14286110E+04 E0= -.14286272E+04 d E =-.520580E-03 curvature: -1.38 expect dE=-0.265E-02 dE for cont linesearch -0.775E-06 trial: gam= 0.81028 g(F)= 0.192E-02 g(S)= 0.000E+00 ort =-0.856E-04 (trialstep = 0.290E+00) search vector abs. value= 0.104E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861119295E+04 -0.23409E-03 -0.10387E-01 890 0.543E-01 0.708E-02 DAV: 2 -0.142861137742E+04 -0.18448E-03 -0.22786E-03 1012 0.713E-02 0.448E-02 DAV: 3 -0.142861136753E+04 0.98903E-05 -0.62642E-05 1036 0.151E-02 22 F= -.14286114E+04 E0= -.14286276E+04 d E =-.414893E-03 trial-energy change: -0.000415 1 .order -0.000398 -0.000536 -0.000259 step: 0.5613(harm= 0.5613) dis= 0.00203 next Energy= -1428.611472 (dE=-0.519E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861134912E+04 0.28304E-04 -0.90725E-02 890 0.507E-01 0.673E-02 DAV: 2 -0.142861150623E+04 -0.15711E-03 -0.19565E-03 1012 0.661E-02 0.425E-02 DAV: 3 -0.142861149810E+04 0.81230E-05 -0.55117E-05 996 0.141E-02 23 F= -.14286115E+04 E0= -.14286278E+04 d E =-.545463E-03 curvature: -1.57 expect dE=-0.283E-02 dE for cont linesearch -0.704E-07 trial: gam= 0.89678 g(F)= 0.180E-02 g(S)= 0.000E+00 ort =-0.215E-04 (trialstep = 0.344E+00) search vector abs. value= 0.101E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861171634E+04 -0.21012E-03 -0.13961E-01 890 0.627E-01 0.811E-02 DAV: 2 -0.142861196075E+04 -0.24440E-03 -0.30180E-03 1028 0.815E-02 0.514E-02 DAV: 3 -0.142861194714E+04 0.13602E-04 -0.77496E-05 1052 0.165E-02 0.296E-02 DAV: 4 -0.142861194792E+04 -0.77764E-06 -0.32826E-05 836 0.118E-02 24 F= -.14286119E+04 E0= -.14286282E+04 d E =-.449819E-03 trial-energy change: -0.000450 1 .order -0.000408 -0.000613 -0.000203 step: 0.4399(harm= 0.5144) dis= 0.00152 next Energy= -1428.611977 (dE=-0.479E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861198550E+04 -0.38358E-04 -0.11038E-02 900 0.176E-01 0.235E-02 DAV: 2 -0.142861200692E+04 -0.21417E-04 -0.25022E-04 1028 0.235E-02 0.143E-02 DAV: 3 -0.142861200589E+04 0.10334E-05 -0.49597E-06 532 0.495E-03 25 F= -.14286120E+04 E0= -.14286282E+04 d E =-.507782E-03 curvature: -1.18 expect dE=-0.131E-02 dE for cont linesearch -0.246E-04 ZBRENT: increasing intervall opt : 0.6316 next Energy= -1428.612069 (dE=-0.571E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861196161E+04 0.45310E-04 -0.43277E-02 890 0.349E-01 0.444E-02 DAV: 2 -0.142861203909E+04 -0.77482E-04 -0.94173E-04 1036 0.454E-02 0.282E-02 DAV: 3 -0.142861203464E+04 0.44487E-05 -0.20843E-05 708 0.908E-03 26 F= -.14286120E+04 E0= -.14286282E+04 d E =-.536539E-03 curvature: -3.01 expect dE=-0.642E-02 dE for cont linesearch -0.673E-05 trial: gam= 1.30692 g(F)= 0.213E-02 g(S)= 0.000E+00 ort =-0.150E-03 (trialstep = 0.214E+00) search vector abs. value= 0.190E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861219353E+04 -0.15444E-03 -0.99020E-02 890 0.527E-01 0.660E-02 DAV: 2 -0.142861236677E+04 -0.17324E-03 -0.21196E-03 996 0.684E-02 0.432E-02 DAV: 3 -0.142861235727E+04 0.95007E-05 -0.52405E-05 996 0.138E-02 27 F= -.14286124E+04 E0= -.14286285E+04 d E =-.322631E-03 trial-energy change: -0.000323 1 .order -0.000317 -0.000413 -0.000221 step: 0.4587(harm= 0.4587) dis= 0.00196 next Energy= -1428.612478 (dE=-0.444E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861228796E+04 0.78817E-04 -0.13016E-01 890 0.605E-01 0.775E-02 DAV: 2 -0.142861250872E+04 -0.22076E-03 -0.27471E-03 996 0.781E-02 0.506E-02 DAV: 3 -0.142861249676E+04 0.11959E-04 -0.73105E-05 1044 0.161E-02 0.294E-02 DAV: 4 -0.142861249821E+04 -0.14486E-05 -0.31887E-05 812 0.118E-02 28 F= -.14286125E+04 E0= -.14286286E+04 d E =-.463569E-03 curvature: -2.25 expect dE=-0.421E-02 dE for cont linesearch -0.217E-05 trial: gam= 0.64824 g(F)= 0.187E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.263E+00) search vector abs. value= 0.967E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861274161E+04 -0.24485E-03 -0.75150E-02 890 0.461E-01 0.592E-02 DAV: 2 -0.142861288179E+04 -0.14018E-03 -0.17387E-03 1012 0.630E-02 0.388E-02 DAV: 3 -0.142861287229E+04 0.94934E-05 -0.43410E-05 924 0.133E-02 29 F= -.14286129E+04 E0= -.14286290E+04 d E =-.374081E-03 trial-energy change: -0.000374 1 .order -0.000357 -0.000468 -0.000247 step: 0.5546(harm= 0.5546) dis= 0.00167 next Energy= -1428.612993 (dE=-0.495E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861283997E+04 0.41818E-04 -0.91503E-02 890 0.509E-01 0.680E-02 DAV: 2 -0.142861299455E+04 -0.15458E-03 -0.20108E-03 1020 0.682E-02 0.442E-02 DAV: 3 -0.142861298401E+04 0.10538E-04 -0.58268E-05 1036 0.147E-02 0.259E-02 DAV: 4 -0.142861298452E+04 -0.50456E-06 -0.28439E-05 756 0.109E-02 30 F= -.14286130E+04 E0= -.14286292E+04 d E =-.486305E-03 curvature: -1.50 expect dE=-0.314E-02 dE for cont linesearch -0.131E-04 trial: gam= 1.30701 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.290E-03 (trialstep = 0.174E+00) search vector abs. value= 0.179E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861314289E+04 -0.15888E-03 -0.60618E-02 900 0.413E-01 0.523E-02 DAV: 2 -0.142861325486E+04 -0.11197E-03 -0.13599E-03 1004 0.548E-02 0.336E-02 DAV: 3 -0.142861324797E+04 0.68925E-05 -0.29537E-05 852 0.112E-02 31 F= -.14286132E+04 E0= -.14286295E+04 d E =-.263450E-03 trial-energy change: -0.000263 1 .order -0.000250 -0.000298 -0.000203 step: 0.5478(harm= 0.5478) dis= 0.00215 next Energy= -1428.613453 (dE=-0.469E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861294469E+04 0.31017E-03 -0.27763E-01 890 0.884E-01 0.112E-01 DAV: 2 -0.142861343060E+04 -0.48592E-03 -0.60409E-03 1004 0.115E-01 0.728E-02 DAV: 3 -0.142861340018E+04 0.30424E-04 -0.14884E-04 1052 0.236E-02 0.425E-02 DAV: 4 -0.142861340246E+04 -0.22809E-05 -0.74648E-05 996 0.175E-02 32 F= -.14286134E+04 E0= -.14286297E+04 d E =-.417943E-03 curvature: -2.86 expect dE=-0.800E-02 dE for cont linesearch -0.742E-04 ZBRENT: interpolating opt : 0.4102 next Energy= -1428.613449 (dE=-0.465E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861335268E+04 0.47501E-04 -0.37488E-02 890 0.325E-01 0.384E-02 DAV: 2 -0.142861341781E+04 -0.65129E-04 -0.82762E-04 988 0.426E-02 0.263E-02 DAV: 3 -0.142861341216E+04 0.56445E-05 -0.17239E-05 676 0.830E-03 33 F= -.14286134E+04 E0= -.14286297E+04 d E =-.427646E-03 curvature: -1.80 expect dE=-0.324E-02 dE for cont linesearch -0.355E-05 trial: gam= 0.53083 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.187E-03 (trialstep = 0.221E+00) search vector abs. value= 0.703E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861364969E+04 -0.23189E-03 -0.40510E-02 890 0.338E-01 0.414E-02 DAV: 2 -0.142861372787E+04 -0.78175E-04 -0.96485E-04 1044 0.466E-02 0.280E-02 DAV: 3 -0.142861372066E+04 0.72073E-05 -0.22121E-05 700 0.971E-03 34 F= -.14286137E+04 E0= -.14286300E+04 d E =-.308498E-03 trial-energy change: -0.000308 1 .order -0.000310 -0.000419 -0.000201 step: 0.4248(harm= 0.4248) dis= 0.00141 next Energy= -1428.613815 (dE=-0.403E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861375352E+04 -0.25648E-04 -0.33446E-02 890 0.307E-01 0.413E-02 DAV: 2 -0.142861380951E+04 -0.55995E-04 -0.72187E-04 1052 0.404E-02 0.271E-02 DAV: 3 -0.142861380446E+04 0.50528E-05 -0.18967E-05 660 0.898E-03 35 F= -.14286138E+04 E0= -.14286300E+04 d E =-.392296E-03 curvature: -0.79 expect dE=-0.929E-03 dE for cont linesearch -0.111E-06 trial: gam= 0.79398 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.314E-04 (trialstep = 0.262E+00) search vector abs. value= 0.556E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861397454E+04 -0.16502E-03 -0.43414E-02 890 0.348E-01 0.448E-02 DAV: 2 -0.142861404965E+04 -0.75120E-04 -0.92855E-04 1036 0.453E-02 0.290E-02 DAV: 3 -0.142861404433E+04 0.53294E-05 -0.21575E-05 716 0.968E-03 36 F= -.14286140E+04 E0= -.14286303E+04 d E =-.239866E-03 trial-energy change: -0.000240 1 .order -0.000241 -0.000302 -0.000179 step: 0.6408(harm= 0.6408) dis= 0.00144 next Energy= -1428.614175 (dE=-0.370E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861401909E+04 0.30568E-04 -0.90812E-02 890 0.503E-01 0.647E-02 DAV: 2 -0.142861417534E+04 -0.15626E-03 -0.19366E-03 1036 0.654E-02 0.420E-02 DAV: 3 -0.142861416443E+04 0.10912E-04 -0.48426E-05 940 0.139E-02 0.244E-02 DAV: 4 -0.142861416468E+04 -0.25280E-06 -0.24077E-05 668 0.102E-02 37 F= -.14286142E+04 E0= -.14286304E+04 d E =-.360224E-03 curvature: -1.54 expect dE=-0.294E-02 dE for cont linesearch -0.328E-05 trial: gam= 1.51966 g(F)= 0.191E-02 g(S)= 0.000E+00 ort =-0.109E-03 (trialstep = 0.130E+00) search vector abs. value= 0.144E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861433118E+04 -0.16675E-03 -0.27473E-02 890 0.276E-01 0.354E-02 DAV: 2 -0.142861437959E+04 -0.48413E-04 -0.59452E-04 996 0.361E-02 0.226E-02 DAV: 3 -0.142861437634E+04 0.32473E-05 -0.12337E-05 620 0.747E-03 38 F= -.14286144E+04 E0= -.14286306E+04 d E =-.211661E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000212 1 .order -0.000206 -0.000227 -0.000186 step: 0.5209(harm= 0.7235) dis= 0.00204 next Energy= -1428.614794 (dE=-0.630E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861428236E+04 0.97229E-04 -0.24502E-01 890 0.825E-01 0.104E-01 DAV: 2 -0.142861469877E+04 -0.41641E-03 -0.51846E-03 996 0.107E-01 0.676E-02 DAV: 3 -0.142861467056E+04 0.28206E-04 -0.12490E-04 1060 0.216E-02 0.391E-02 DAV: 4 -0.142861467147E+04 -0.90055E-06 -0.63196E-05 988 0.162E-02 39 F= -.14286147E+04 E0= -.14286308E+04 d E =-.506782E-03 curvature: -2.65 expect dE=-0.436E-02 dE for cont linesearch -0.538E-05 trial: gam= 0.76896 g(F)= 0.165E-02 g(S)= 0.000E+00 ort =-0.171E-03 (trialstep = 0.208E+00) search vector abs. value= 0.991E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861488415E+04 -0.21358E-03 -0.45869E-02 890 0.359E-01 0.466E-02 DAV: 2 -0.142861496725E+04 -0.83097E-04 -0.10233E-03 1028 0.478E-02 0.310E-02 DAV: 3 -0.142861496154E+04 0.57020E-05 -0.24214E-05 724 0.104E-02 40 F= -.14286150E+04 E0= -.14286311E+04 d E =-.290079E-03 trial-energy change: -0.000290 1 .order -0.000273 -0.000316 -0.000229 step: 0.7602(harm= 0.7602) dis= 0.00215 next Energy= -1428.615248 (dE=-0.576E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861458549E+04 0.38176E-03 -0.31740E-01 890 0.946E-01 0.120E-01 DAV: 2 -0.142861513267E+04 -0.54718E-03 -0.68587E-03 1028 0.124E-01 0.810E-02 DAV: 3 -0.142861509415E+04 0.38525E-04 -0.18412E-04 1068 0.261E-02 0.477E-02 DAV: 4 -0.142861509280E+04 0.13429E-05 -0.89866E-05 1004 0.187E-02 41 F= -.14286151E+04 E0= -.14286313E+04 d E =-.421339E-03 curvature: -2.48 expect dE=-0.964E-02 dE for cont linesearch -0.174E-03 ZBRENT: interpolating opt : 0.5226 next Energy= -1428.615192 (dE=-0.520E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861506090E+04 0.33245E-04 -0.58684E-02 890 0.407E-01 0.491E-02 DAV: 2 -0.142861516065E+04 -0.99748E-04 -0.12790E-03 1020 0.533E-02 0.343E-02 DAV: 3 -0.142861515195E+04 0.86987E-05 -0.32911E-05 868 0.109E-02 42 F= -.14286152E+04 E0= -.14286313E+04 d E =-.480486E-03 curvature: -1.41 expect dE=-0.238E-02 dE for cont linesearch -0.224E-05 trial: gam= 1.06285 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.204E+00) search vector abs. value= 0.131E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861533861E+04 -0.17796E-03 -0.61184E-02 890 0.414E-01 0.502E-02 DAV: 2 -0.142861545428E+04 -0.11567E-03 -0.14041E-03 996 0.553E-02 0.332E-02 DAV: 3 -0.142861544549E+04 0.87900E-05 -0.31566E-05 852 0.110E-02 43 F= -.14286154E+04 E0= -.14286316E+04 d E =-.293537E-03 trial-energy change: -0.000294 1 .order -0.000297 -0.000372 -0.000222 step: 0.5085(harm= 0.5085) dis= 0.00164 next Energy= -1428.615614 (dE=-0.462E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861540423E+04 0.50044E-04 -0.13271E-01 890 0.609E-01 0.800E-02 DAV: 2 -0.142861562822E+04 -0.22398E-03 -0.28350E-03 1004 0.787E-02 0.515E-02 DAV: 3 -0.142861561227E+04 0.15947E-04 -0.78411E-05 1060 0.167E-02 0.292E-02 DAV: 4 -0.142861561193E+04 0.33883E-06 -0.31650E-05 828 0.120E-02 44 F= -.14286156E+04 E0= -.14286319E+04 d E =-.459978E-03 curvature: -1.84 expect dE=-0.332E-02 dE for cont linesearch -0.244E-05 trial: gam= 1.14653 g(F)= 0.181E-02 g(S)= 0.000E+00 ort =-0.132E-03 (trialstep = 0.186E+00) search vector abs. value= 0.188E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861578864E+04 -0.17637E-03 -0.68397E-02 890 0.436E-01 0.555E-02 DAV: 2 -0.142861590599E+04 -0.11736E-03 -0.14506E-03 988 0.562E-02 0.366E-02 DAV: 3 -0.142861589791E+04 0.80798E-05 -0.34421E-05 884 0.124E-02 45 F= -.14286159E+04 E0= -.14286322E+04 d E =-.285984E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000286 1 .order -0.000271 -0.000307 -0.000235 step: 0.7425(harm= 0.7901) dis= 0.00303 next Energy= -1428.616266 (dE=-0.654E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861518408E+04 0.72191E-03 -0.61060E-01 890 0.130E+00 0.166E-01 DAV: 2 -0.142861618945E+04 -0.10054E-02 -0.12655E-02 988 0.166E-01 0.110E-01 DAV: 3 -0.142861611875E+04 0.70699E-04 -0.32483E-04 1076 0.360E-02 0.643E-02 DAV: 4 -0.142861612007E+04 -0.13222E-05 -0.16461E-04 1004 0.262E-02 0.177E-02 DAV: 5 -0.142861612038E+04 -0.31262E-06 -0.28240E-05 716 0.119E-02 46 F= -.14286161E+04 E0= -.14286324E+04 d E =-.508451E-03 curvature: -4.45 expect dE=-0.158E-01 dE for cont linesearch -0.703E-04 ZBRENT: interpolating opt : 0.5751 next Energy= -1428.616166 (dE=-0.554E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861607368E+04 0.46387E-04 -0.55208E-02 890 0.392E-01 0.484E-02 DAV: 2 -0.142861616113E+04 -0.87444E-04 -0.11420E-03 972 0.501E-02 0.330E-02 DAV: 3 -0.142861615335E+04 0.77716E-05 -0.28960E-05 844 0.109E-02 47 F= -.14286162E+04 E0= -.14286324E+04 d E =-.541424E-03 curvature: -2.89 expect dE=-0.616E-02 dE for cont linesearch -0.263E-06 trial: gam= 1.12301 g(F)= 0.213E-02 g(S)= 0.000E+00 ort = 0.413E-04 (trialstep = 0.191E+00) search vector abs. value= 0.259E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861633173E+04 -0.17061E-03 -0.10412E-01 890 0.537E-01 0.649E-02 DAV: 2 -0.142861651741E+04 -0.18568E-03 -0.22742E-03 996 0.700E-02 0.428E-02 DAV: 3 -0.142861650416E+04 0.13249E-04 -0.50421E-05 948 0.143E-02 0.255E-02 DAV: 4 -0.142861650295E+04 0.12102E-05 -0.25951E-05 700 0.110E-02 48 F= -.14286165E+04 E0= -.14286328E+04 d E =-.349596E-03 trial-energy change: -0.000350 1 .order -0.000334 -0.000416 -0.000253 step: 0.4863(harm= 0.4863) dis= 0.00249 next Energy= -1428.616683 (dE=-0.530E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861638961E+04 0.11455E-03 -0.24715E-01 890 0.826E-01 0.105E-01 DAV: 2 -0.142861681117E+04 -0.42156E-03 -0.52453E-03 996 0.106E-01 0.679E-02 DAV: 3 -0.142861678378E+04 0.27384E-04 -0.12650E-04 1068 0.222E-02 0.397E-02 DAV: 4 -0.142861678458E+04 -0.79185E-06 -0.63022E-05 988 0.167E-02 49 F= -.14286168E+04 E0= -.14286330E+04 d E =-.631222E-03 curvature: -2.89 expect dE=-0.509E-02 dE for cont linesearch -0.391E-06 trial: gam= 0.67256 g(F)= 0.176E-02 g(S)= 0.000E+00 ort = 0.592E-04 (trialstep = 0.250E+00) search vector abs. value= 0.136E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142861702619E+04 -0.24241E-03 -0.92625E-02 890 0.506E-01 0.671E-02 DAV: 2 -0.142861718763E+04 -0.16144E-03 -0.20346E-03 996 0.670E-02 0.433E-02 DAV: 3 -0.142861717594E+04 0.11690E-04 -0.53480E-05 972 0.148E-02 0.256E-02 DAV: 4 -0.142861717594E+04 -0.30559E-08 -0.29435E-05 756 0.112E-02 50 F= -.14286172E+04 E0= -.14286334E+04 d E =-.391364E-03 trial-energy change: -0.000391 1 .order -0.000348 -0.000450 -0.000245 step: 0.3563(harm= 0.5493) dis= 0.00134 next Energy= -1428.617231 (dE=-0.447E-03) reached required accuracy - stopping structural energy minimisation