Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80 Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80 Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80 Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 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 NWRITE = 1 NWRITE = 1 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 CUDA streams... creating 32 CUDA streams... creating 32 CUDA streams... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... creating 32 CUFFT plans with grid size 70 x 70 x 70... 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 0.393047287325E+04 0.39305E+04 -0.29033E+05 896 0.111E+03 DAV: 2 -0.105967831660E+04 -0.49902E+04 -0.48056E+04 1136 0.298E+02 DAV: 3 -0.152792440045E+04 -0.46825E+03 -0.46315E+03 1032 0.966E+01 DAV: 4 -0.153984149468E+04 -0.11917E+02 -0.11861E+02 1088 0.165E+01 DAV: 5 -0.154024430186E+04 -0.40281E+00 -0.40223E+00 1120 0.283E+00 0.630E+01 DAV: 6 -0.144849099129E+04 0.91753E+02 -0.17435E+02 1008 0.197E+01 0.343E+01 DAV: 7 -0.143022077819E+04 0.18270E+02 -0.49427E+01 1064 0.115E+01 0.160E+01 DAV: 8 -0.142844504500E+04 0.17757E+01 -0.10501E+01 1048 0.497E+00 0.587E+00 DAV: 9 -0.142839382500E+04 0.51220E-01 -0.13452E+00 1056 0.238E+00 0.199E+00 DAV: 10 -0.142839019282E+04 0.36322E-02 -0.34649E-01 992 0.114E+00 0.741E-01 DAV: 11 -0.142839671445E+04 -0.65216E-02 -0.87401E-02 1016 0.512E-01 0.407E-01 DAV: 12 -0.142839782622E+04 -0.11118E-02 -0.12636E-02 1000 0.250E-01 0.233E-01 DAV: 13 -0.142839701810E+04 0.80813E-03 -0.62608E-03 976 0.214E-01 0.111E-01 DAV: 14 -0.142839537802E+04 0.16401E-02 -0.33258E-03 1072 0.155E-01 0.680E-02 DAV: 15 -0.142839482695E+04 0.55107E-03 -0.14163E-03 1056 0.874E-02 0.420E-02 DAV: 16 -0.142839463973E+04 0.18722E-03 -0.24554E-04 1064 0.396E-02 0.255E-02 DAV: 17 -0.142839455283E+04 0.86896E-04 -0.37835E-05 1016 0.288E-02 0.130E-02 DAV: 18 -0.142839451066E+04 0.42175E-04 -0.31966E-05 968 0.282E-02 0.790E-03 DAV: 19 -0.142839449220E+04 0.18464E-04 -0.48568E-05 1104 0.242E-02 0.622E-03 DAV: 20 -0.142839448540E+04 0.67918E-05 -0.27788E-05 880 0.149E-02 1 F= -.14283945E+04 E0= -.14284105E+04 d E =-.142839E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.133E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142820846173E+04 0.18603E+00 -0.22291E+01 920 0.786E+00 0.141E+00 DAV: 2 -0.142826669397E+04 -0.58232E-01 -0.85112E-01 1080 0.132E+00 0.849E-01 DAV: 3 -0.142825642994E+04 0.10264E-01 -0.24034E-02 1040 0.300E-01 0.532E-01 DAV: 4 -0.142825363765E+04 0.27923E-02 -0.16203E-02 1024 0.234E-01 0.193E-01 DAV: 5 -0.142825360753E+04 0.30123E-04 -0.29719E-03 1056 0.107E-01 0.939E-02 DAV: 6 -0.142825358559E+04 0.21938E-04 -0.66176E-04 1032 0.489E-02 0.422E-02 DAV: 7 -0.142825355506E+04 0.30527E-04 -0.11196E-04 1024 0.216E-02 0.228E-02 DAV: 8 -0.142825354691E+04 0.81543E-05 -0.35059E-05 856 0.111E-02 2 F= -.14282535E+04 E0= -.14282698E+04 d E =0.140938E+00 trial-energy change: 0.140938 1 .order 0.136361 -0.133498 0.406221 step: 0.2381(harm= 0.2473) dis= 0.00303 next Energy= -1428.410318 (dE=-0.158E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142838516832E+04 -0.13161E+00 -0.12955E+01 912 0.599E+00 0.107E+00 DAV: 2 -0.142841759342E+04 -0.32425E-01 -0.47182E-01 1080 0.991E-01 0.635E-01 DAV: 3 -0.142841176082E+04 0.58326E-02 -0.14052E-02 1040 0.229E-01 0.383E-01 DAV: 4 -0.142841032252E+04 0.14383E-02 -0.83515E-03 1024 0.170E-01 0.138E-01 DAV: 5 -0.142841030771E+04 0.14813E-04 -0.15872E-03 1064 0.784E-02 0.677E-02 DAV: 6 -0.142841030234E+04 0.53741E-05 -0.33430E-04 1024 0.347E-02 0.307E-02 DAV: 7 -0.142841028764E+04 0.14699E-04 -0.59249E-05 1016 0.154E-02 0.163E-02 DAV: 8 -0.142841028537E+04 0.22641E-05 -0.17426E-05 672 0.828E-03 3 F= -.14284103E+04 E0= -.14284263E+04 d E =-.158000E-01 curvature: -0.12 expect dE=-0.785E-02 dE for cont linesearch -0.316E-07 trial: gam= 0.47426 g(F)= 0.635E-01 g(S)= 0.000E+00 ort = 0.185E-03 (trialstep = 0.848E+00) search vector abs. value= 0.937E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142842223777E+04 -0.11950E-01 -0.50052E+00 896 0.383E+00 0.642E-01 DAV: 2 -0.142843057795E+04 -0.83402E-02 -0.13404E-01 1040 0.576E-01 0.446E-01 DAV: 3 -0.142842855074E+04 0.20272E-02 -0.59884E-03 1040 0.167E-01 0.279E-01 DAV: 4 -0.142842825031E+04 0.30042E-03 -0.50677E-03 1016 0.121E-01 0.102E-01 DAV: 5 -0.142842820215E+04 0.48162E-04 -0.52238E-04 1136 0.516E-02 0.482E-02 DAV: 6 -0.142842819323E+04 0.89204E-05 -0.17731E-04 1040 0.257E-02 0.237E-02 DAV: 7 -0.142842818625E+04 0.69836E-05 -0.31430E-05 824 0.133E-02 4 F= -.14284282E+04 E0= -.14284447E+04 d E =-.179009E-01 trial-energy change: -0.017901 1 .order -0.018067 -0.053897 0.017763 step: 0.6353(harm= 0.6375) dis= 0.00656 next Energy= -1428.430414 (dE=-0.201E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843000606E+04 -0.18128E-02 -0.31338E-01 912 0.960E-01 0.159E-01 DAV: 2 -0.142843055100E+04 -0.54494E-03 -0.83312E-03 1040 0.144E-01 0.111E-01 DAV: 3 -0.142843042864E+04 0.12236E-03 -0.36377E-04 1040 0.413E-02 0.699E-02 DAV: 4 -0.142843041502E+04 0.13617E-04 -0.32276E-04 1008 0.305E-02 0.252E-02 DAV: 5 -0.142843041337E+04 0.16558E-05 -0.30737E-05 752 0.129E-02 5 F= -.14284304E+04 E0= -.14284469E+04 d E =-.201280E-01 curvature: -0.47 expect dE=-0.224E-01 dE for cont linesearch -0.426E-06 trial: gam= 0.75026 g(F)= 0.476E-01 g(S)= 0.000E+00 ort = 0.292E-03 (trialstep = 0.748E+00) search vector abs. value= 0.101E+00 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142840510499E+04 0.25310E-01 -0.58499E+00 896 0.411E+00 0.648E-01 DAV: 2 -0.142841557994E+04 -0.10475E-01 -0.16732E-01 1064 0.607E-01 0.386E-01 DAV: 3 -0.142841368841E+04 0.18915E-02 -0.58058E-03 1056 0.153E-01 0.235E-01 DAV: 4 -0.142841339981E+04 0.28860E-03 -0.33103E-03 1032 0.106E-01 0.902E-02 DAV: 5 -0.142841341343E+04 -0.13615E-04 -0.58365E-04 1072 0.500E-02 0.380E-02 DAV: 6 -0.142841340235E+04 0.11082E-04 -0.82895E-05 1016 0.185E-02 0.178E-02 DAV: 7 -0.142841339315E+04 0.91961E-05 -0.17512E-05 704 0.115E-02 6 F= -.14284134E+04 E0= -.14284290E+04 d E =0.170202E-01 trial-energy change: 0.017020 1 .order 0.016721 -0.035816 0.069259 step: 0.2522(harm= 0.2550) dis= 0.00240 next Energy= -1428.436438 (dE=-0.602E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843271365E+04 -0.19311E-01 -0.25711E+00 896 0.273E+00 0.426E-01 DAV: 2 -0.142843733160E+04 -0.46180E-02 -0.72121E-02 1072 0.400E-01 0.254E-01 DAV: 3 -0.142843653585E+04 0.79575E-03 -0.25041E-03 1048 0.995E-02 0.153E-01 DAV: 4 -0.142843643166E+04 0.10419E-03 -0.14207E-03 1048 0.681E-02 0.578E-02 DAV: 5 -0.142843643891E+04 -0.72525E-05 -0.22361E-04 1040 0.302E-02 0.242E-02 DAV: 6 -0.142843643799E+04 0.91675E-06 -0.30226E-05 784 0.107E-02 7 F= -.14284364E+04 E0= -.14284524E+04 d E =-.602463E-02 curvature: -0.27 expect dE=-0.232E-02 dE for cont linesearch -0.173E-06 trial: gam= 0.18149 g(F)= 0.863E-02 g(S)= 0.000E+00 ort = 0.255E-03 (trialstep = 0.649E+00) search vector abs. value= 0.120E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843691271E+04 -0.47380E-03 -0.56641E-01 896 0.130E+00 0.178E-01 DAV: 2 -0.142843812129E+04 -0.12086E-02 -0.15824E-02 1072 0.191E-01 0.115E-01 DAV: 3 -0.142843799860E+04 0.12269E-03 -0.58916E-04 1064 0.451E-02 0.695E-02 DAV: 4 -0.142843796021E+04 0.38391E-04 -0.23445E-04 1024 0.308E-02 0.240E-02 DAV: 5 -0.142843795751E+04 0.26904E-05 -0.44320E-05 880 0.144E-02 8 F= -.14284380E+04 E0= -.14284541E+04 d E =-.151952E-02 trial-energy change: -0.001520 1 .order -0.001514 -0.005630 0.002602 step: 0.4439(harm= 0.4439) dis= 0.00162 next Energy= -1428.438364 (dE=-0.193E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843826751E+04 -0.30730E-03 -0.56507E-02 912 0.409E-01 0.558E-02 DAV: 2 -0.142843838021E+04 -0.11270E-03 -0.15532E-03 1072 0.604E-02 0.366E-02 DAV: 3 -0.142843836746E+04 0.12747E-04 -0.63286E-05 1040 0.144E-02 0.219E-02 DAV: 4 -0.142843836354E+04 0.39188E-05 -0.20970E-05 648 0.954E-03 9 F= -.14284384E+04 E0= -.14284545E+04 d E =-.192555E-02 curvature: -0.31 expect dE=-0.191E-02 dE for cont linesearch -0.621E-07 trial: gam= 0.71837 g(F)= 0.620E-02 g(S)= 0.000E+00 ort = 0.493E-04 (trialstep = 0.586E+00) search vector abs. value= 0.125E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843881478E+04 -0.44732E-03 -0.49456E-01 896 0.121E+00 0.160E-01 DAV: 2 -0.142843974360E+04 -0.92882E-03 -0.12043E-02 1056 0.164E-01 0.105E-01 DAV: 3 -0.142843966349E+04 0.80116E-04 -0.42477E-04 1064 0.394E-02 0.650E-02 DAV: 4 -0.142843964024E+04 0.23243E-04 -0.16809E-04 1016 0.263E-02 0.234E-02 DAV: 5 -0.142843963963E+04 0.61459E-06 -0.35879E-05 808 0.128E-02 10 F= -.14284396E+04 E0= -.14284558E+04 d E =-.127608E-02 trial-energy change: -0.001276 1 .order -0.001289 -0.003658 0.001080 step: 0.4526(harm= 0.4526) dis= 0.00161 next Energy= -1428.439776 (dE=-0.141E-02) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843972348E+04 -0.83237E-04 -0.25715E-02 896 0.275E-01 0.360E-02 DAV: 2 -0.142843976784E+04 -0.44357E-04 -0.61432E-04 1056 0.374E-02 0.244E-02 DAV: 3 -0.142843976295E+04 0.48909E-05 -0.21999E-05 648 0.925E-03 11 F= -.14284398E+04 E0= -.14284559E+04 d E =-.139940E-02 curvature: -0.45 expect dE=-0.227E-02 dE for cont linesearch -0.116E-06 trial: gam= 0.81686 g(F)= 0.501E-02 g(S)= 0.000E+00 ort =-0.565E-04 (trialstep = 0.527E+00) search vector abs. value= 0.133E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843960911E+04 0.15872E-03 -0.48627E-01 896 0.118E+00 0.159E-01 DAV: 2 -0.142844064865E+04 -0.10395E-02 -0.12730E-02 1032 0.167E-01 0.933E-02 DAV: 3 -0.142844059138E+04 0.57272E-04 -0.39853E-04 1064 0.370E-02 0.568E-02 DAV: 4 -0.142844058232E+04 0.90662E-05 -0.12912E-04 1024 0.236E-02 0.209E-02 DAV: 5 -0.142844058335E+04 -0.10338E-05 -0.30951E-05 816 0.119E-02 12 F= -.14284406E+04 E0= -.14284568E+04 d E =-.820404E-03 trial-energy change: -0.000820 1 .order -0.000828 -0.002619 0.000964 step: 0.3853(harm= 0.3853) dis= 0.00153 next Energy= -1428.440720 (dE=-0.957E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844064318E+04 -0.60860E-04 -0.35176E-02 896 0.319E-01 0.420E-02 DAV: 2 -0.142844071499E+04 -0.71813E-04 -0.91309E-04 1032 0.450E-02 0.259E-02 DAV: 3 -0.142844071014E+04 0.48499E-05 -0.29289E-05 768 0.102E-02 13 F= -.14284407E+04 E0= -.14284570E+04 d E =-.947193E-03 curvature: -0.51 expect dE=-0.143E-02 dE for cont linesearch -0.177E-08 trial: gam= 0.55229 g(F)= 0.278E-02 g(S)= 0.000E+00 ort =-0.675E-05 (trialstep = 0.499E+00) search vector abs. value= 0.682E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844098140E+04 -0.26641E-03 -0.22633E-01 896 0.797E-01 0.103E-01 DAV: 2 -0.142844143793E+04 -0.45653E-03 -0.55669E-03 1056 0.111E-01 0.617E-02 DAV: 3 -0.142844140977E+04 0.28160E-04 -0.15300E-04 1072 0.235E-02 0.375E-02 DAV: 4 -0.142844140476E+04 0.50085E-05 -0.65785E-05 1000 0.162E-02 14 F= -.14284414E+04 E0= -.14284577E+04 d E =-.694624E-03 trial-energy change: -0.000695 1 .order -0.000666 -0.001385 0.000053 step: 0.4804(harm= 0.4804) dis= 0.00105 next Energy= -1428.441377 (dE=-0.667E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844140314E+04 0.66273E-05 -0.30874E-04 944 0.302E-02 0.520E-03 DAV: 2 -0.142844140363E+04 -0.48620E-06 -0.10160E-05 560 0.548E-03 15 F= -.14284414E+04 E0= -.14284577E+04 d E =-.693491E-03 curvature: -0.59 expect dE=-0.113E-02 dE for cont linesearch -0.143E-05 trial: gam= 0.64432 g(F)= 0.192E-02 g(S)= 0.000E+00 ort = 0.128E-03 (trialstep = 0.495E+00) search vector abs. value= 0.491E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844167013E+04 -0.26699E-03 -0.16372E-01 896 0.673E-01 0.867E-02 DAV: 2 -0.142844198961E+04 -0.31948E-03 -0.39082E-03 1032 0.911E-02 0.523E-02 DAV: 3 -0.142844197301E+04 0.16604E-04 -0.10460E-04 1072 0.187E-02 0.311E-02 DAV: 4 -0.142844197126E+04 0.17468E-05 -0.36539E-05 848 0.130E-02 16 F= -.14284420E+04 E0= -.14284583E+04 d E =-.567630E-03 trial-energy change: -0.000568 1 .order -0.000545 -0.000990 -0.000100 step: 0.5505(harm= 0.5505) dis= 0.00104 next Energy= -1428.441954 (dE=-0.550E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844197903E+04 -0.60274E-05 -0.20763E-03 912 0.755E-02 0.127E-02 DAV: 2 -0.142844198248E+04 -0.34505E-05 -0.47996E-05 792 0.107E-02 17 F= -.14284420E+04 E0= -.14284583E+04 d E =-.578854E-03 curvature: -0.68 expect dE=-0.170E-02 dE for cont linesearch -0.972E-06 trial: gam= 1.33735 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.840E-04 (trialstep = 0.216E+00) search vector abs. value= 0.115E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844230721E+04 -0.32817E-03 -0.70998E-02 896 0.444E-01 0.581E-02 DAV: 2 -0.142844244386E+04 -0.13665E-03 -0.16725E-03 1024 0.594E-02 0.352E-02 DAV: 3 -0.142844243781E+04 0.60543E-05 -0.41295E-05 904 0.120E-02 18 F= -.14284424E+04 E0= -.14284588E+04 d E =-.455321E-03 trial-energy change: -0.000455 1 .order -0.000447 -0.000566 -0.000328 step: 0.5128(harm= 0.5128) dis= 0.00145 next Energy= -1428.442655 (dE=-0.672E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844244240E+04 0.14596E-05 -0.13336E-01 896 0.607E-01 0.803E-02 DAV: 2 -0.142844268753E+04 -0.24513E-03 -0.30466E-03 1024 0.805E-02 0.482E-02 DAV: 3 -0.142844267737E+04 0.10162E-04 -0.84700E-05 1080 0.167E-02 0.283E-02 DAV: 4 -0.142844267793E+04 -0.55545E-06 -0.28789E-05 768 0.123E-02 19 F= -.14284427E+04 E0= -.14284590E+04 d E =-.695443E-03 curvature: -1.13 expect dE=-0.243E-02 dE for cont linesearch -0.803E-06 trial: gam= 0.92356 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.906E-04 (trialstep = 0.268E+00) search vector abs. value= 0.118E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844289760E+04 -0.22023E-03 -0.11086E-01 896 0.554E-01 0.725E-02 DAV: 2 -0.142844310768E+04 -0.21008E-03 -0.26022E-03 1008 0.751E-02 0.438E-02 DAV: 3 -0.142844309738E+04 0.10299E-04 -0.69713E-05 1040 0.158E-02 0.261E-02 DAV: 4 -0.142844309814E+04 -0.76174E-06 -0.26190E-05 712 0.109E-02 20 F= -.14284431E+04 E0= -.14284594E+04 d E =-.420215E-03 trial-energy change: -0.000420 1 .order -0.000386 -0.000556 -0.000217 step: 0.4398(harm= 0.4398) dis= 0.00140 next Energy= -1428.443133 (dE=-0.455E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844310635E+04 -0.89640E-05 -0.45253E-02 896 0.354E-01 0.473E-02 DAV: 2 -0.142844319133E+04 -0.84988E-04 -0.10595E-03 1024 0.480E-02 0.283E-02 DAV: 3 -0.142844318722E+04 0.41132E-05 -0.26363E-05 760 0.102E-02 21 F= -.14284432E+04 E0= -.14284594E+04 d E =-.509292E-03 curvature: -1.25 expect dE=-0.205E-02 dE for cont linesearch -0.148E-05 trial: gam= 0.67697 g(F)= 0.164E-02 g(S)= 0.000E+00 ort = 0.118E-03 (trialstep = 0.303E+00) search vector abs. value= 0.721E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844343561E+04 -0.24427E-03 -0.80355E-02 896 0.474E-01 0.617E-02 DAV: 2 -0.142844357905E+04 -0.14345E-03 -0.17844E-03 1024 0.626E-02 0.393E-02 DAV: 3 -0.142844357072E+04 0.83288E-05 -0.49245E-05 992 0.134E-02 22 F= -.14284436E+04 E0= -.14284598E+04 d E =-.383505E-03 trial-energy change: -0.000384 1 .order -0.000379 -0.000520 -0.000238 step: 0.5596(harm= 0.5596) dis= 0.00124 next Energy= -1428.443667 (dE=-0.480E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844358468E+04 -0.56235E-05 -0.57575E-02 896 0.401E-01 0.540E-02 DAV: 2 -0.142844368262E+04 -0.97946E-04 -0.12432E-03 1024 0.524E-02 0.342E-02 DAV: 3 -0.142844367719E+04 0.54306E-05 -0.36301E-05 888 0.115E-02 23 F= -.14284437E+04 E0= -.14284600E+04 d E =-.489973E-03 curvature: -1.18 expect dE=-0.186E-02 dE for cont linesearch -0.111E-06 trial: gam= 1.00770 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.261E-04 (trialstep = 0.285E+00) search vector abs. value= 0.895E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844388600E+04 -0.20338E-03 -0.86271E-02 896 0.490E-01 0.638E-02 DAV: 2 -0.142844403557E+04 -0.14957E-03 -0.18880E-03 1048 0.639E-02 0.405E-02 DAV: 3 -0.142844402625E+04 0.93255E-05 -0.45236E-05 1000 0.129E-02 24 F= -.14284440E+04 E0= -.14284603E+04 d E =-.349055E-03 trial-energy change: -0.000349 1 .order -0.000345 -0.000458 -0.000231 step: 0.5760(harm= 0.5760) dis= 0.00153 next Energy= -1428.444140 (dE=-0.462E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844400175E+04 0.33821E-04 -0.89412E-02 896 0.499E-01 0.659E-02 DAV: 2 -0.142844415238E+04 -0.15062E-03 -0.19226E-03 1048 0.647E-02 0.415E-02 DAV: 3 -0.142844414302E+04 0.93549E-05 -0.48283E-05 1016 0.132E-02 25 F= -.14284441E+04 E0= -.14284605E+04 d E =-.465829E-03 curvature: -1.61 expect dE=-0.255E-02 dE for cont linesearch -0.569E-07 trial: gam= 1.00496 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.178E-04 (trialstep = 0.290E+00) search vector abs. value= 0.106E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844431474E+04 -0.16237E-03 -0.10385E-01 896 0.536E-01 0.698E-02 DAV: 2 -0.142844449244E+04 -0.17770E-03 -0.22643E-03 1008 0.706E-02 0.457E-02 DAV: 3 -0.142844448029E+04 0.12151E-04 -0.60572E-05 1056 0.150E-02 0.269E-02 DAV: 4 -0.142844448027E+04 0.20336E-07 -0.29405E-05 792 0.111E-02 26 F= -.14284445E+04 E0= -.14284608E+04 d E =-.337250E-03 trial-energy change: -0.000337 1 .order -0.000313 -0.000455 -0.000171 step: 0.4644(harm= 0.4644) dis= 0.00157 next Energy= -1428.444508 (dE=-0.365E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844449556E+04 -0.15263E-04 -0.37995E-02 896 0.324E-01 0.416E-02 DAV: 2 -0.142844456552E+04 -0.69964E-04 -0.86420E-04 1008 0.435E-02 0.272E-02 DAV: 3 -0.142844456053E+04 0.49930E-05 -0.18350E-05 744 0.913E-03 27 F= -.14284446E+04 E0= -.14284609E+04 d E =-.417505E-03 curvature: -1.57 expect dE=-0.205E-02 dE for cont linesearch -0.761E-05 trial: gam= 0.65709 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.325E+00) search vector abs. value= 0.618E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844477051E+04 -0.20499E-03 -0.75451E-02 896 0.459E-01 0.593E-02 DAV: 2 -0.142844490520E+04 -0.13469E-03 -0.16969E-03 1056 0.610E-02 0.390E-02 DAV: 3 -0.142844489496E+04 0.10245E-04 -0.42543E-05 968 0.128E-02 0.230E-02 DAV: 4 -0.142844489447E+04 0.48582E-06 -0.20818E-05 656 0.961E-03 28 F= -.14284449E+04 E0= -.14284612E+04 d E =-.333946E-03 trial-energy change: -0.000334 1 .order -0.000323 -0.000474 -0.000173 step: 0.5115(harm= 0.5115) dis= 0.00134 next Energy= -1428.444933 (dE=-0.373E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844491799E+04 -0.23032E-04 -0.25163E-02 896 0.264E-01 0.341E-02 DAV: 2 -0.142844496567E+04 -0.47680E-04 -0.58527E-04 1056 0.357E-02 0.222E-02 DAV: 3 -0.142844496195E+04 0.37248E-05 -0.11650E-05 608 0.754E-03 29 F= -.14284450E+04 E0= -.14284612E+04 d E =-.401419E-03 curvature: -1.08 expect dE=-0.124E-02 dE for cont linesearch -0.417E-05 trial: gam= 0.92964 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.331E+00) search vector abs. value= 0.677E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844511531E+04 -0.14964E-03 -0.86524E-02 896 0.490E-01 0.623E-02 DAV: 2 -0.142844527126E+04 -0.15594E-03 -0.19433E-03 1024 0.643E-02 0.414E-02 DAV: 3 -0.142844526001E+04 0.11248E-04 -0.46913E-05 992 0.136E-02 0.246E-02 DAV: 4 -0.142844525987E+04 0.14028E-06 -0.24386E-05 744 0.101E-02 30 F= -.14284453E+04 E0= -.14284615E+04 d E =-.297924E-03 trial-energy change: -0.000298 1 .order -0.000284 -0.000425 -0.000143 step: 0.4991(harm= 0.4991) dis= 0.00154 next Energy= -1428.445283 (dE=-0.321E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844527498E+04 -0.14970E-04 -0.22673E-02 896 0.250E-01 0.324E-02 DAV: 2 -0.142844531781E+04 -0.42833E-04 -0.52320E-04 1024 0.334E-02 0.211E-02 DAV: 3 -0.142844531474E+04 0.30769E-05 -0.10367E-05 600 0.717E-03 31 F= -.14284453E+04 E0= -.14284616E+04 d E =-.352791E-03 curvature: -1.31 expect dE=-0.150E-02 dE for cont linesearch -0.547E-05 trial: gam= 0.97338 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.168E-03 (trialstep = 0.313E+00) search vector abs. value= 0.788E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844543862E+04 -0.12081E-03 -0.93100E-02 896 0.507E-01 0.646E-02 DAV: 2 -0.142844560521E+04 -0.16658E-03 -0.20896E-03 1024 0.671E-02 0.432E-02 DAV: 3 -0.142844559250E+04 0.12710E-04 -0.49670E-05 1008 0.141E-02 0.259E-02 DAV: 4 -0.142844559240E+04 0.96567E-07 -0.29757E-05 792 0.110E-02 32 F= -.14284456E+04 E0= -.14284619E+04 d E =-.277666E-03 trial-energy change: -0.000278 1 .order -0.000261 -0.000408 -0.000114 step: 0.4347(harm= 0.4347) dis= 0.00127 next Energy= -1428.445598 (dE=-0.283E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844560786E+04 -0.15360E-04 -0.14290E-02 896 0.198E-01 0.263E-02 DAV: 2 -0.142844563481E+04 -0.26949E-04 -0.33301E-04 1024 0.269E-02 0.172E-02 DAV: 3 -0.142844563278E+04 0.20293E-05 -0.66866E-06 544 0.589E-03 33 F= -.14284456E+04 E0= -.14284619E+04 d E =-.318043E-03 curvature: -1.31 expect dE=-0.116E-02 dE for cont linesearch -0.637E-05 ZBRENT: increasing intervall opt : 0.6782 next Energy= -1428.445639 (dE=-0.324E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844550584E+04 0.12897E-03 -0.56187E-02 896 0.394E-01 0.504E-02 DAV: 2 -0.142844560557E+04 -0.99727E-04 -0.12563E-03 1024 0.520E-02 0.337E-02 DAV: 3 -0.142844559781E+04 0.77594E-05 -0.27775E-05 808 0.109E-02 34 F= -.14284456E+04 E0= -.14284619E+04 d E =-.283073E-03 curvature: -1.30 expect dE=-0.320E-02 dE for cont linesearch -0.297E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5115 next Energy= -1428.445640 (dE=-0.326E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844558734E+04 0.18232E-04 -0.27148E-02 896 0.274E-01 0.317E-02 DAV: 2 -0.142844564363E+04 -0.56289E-04 -0.67014E-04 1000 0.380E-02 0.224E-02 DAV: 3 -0.142844563895E+04 0.46762E-05 -0.12241E-05 608 0.772E-03 35 F= -.14284456E+04 E0= -.14284619E+04 d E =-.324213E-03 curvature: -0.33 expect dE=-0.438E-03 dE for cont linesearch -0.111E-06 trial: gam= 1.35791 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.516E-04 (trialstep = 0.177E+00) search vector abs. value= 0.157E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844572255E+04 -0.78923E-04 -0.59448E-02 896 0.404E-01 0.479E-02 DAV: 2 -0.142844583772E+04 -0.11517E-03 -0.13732E-03 984 0.541E-02 0.321E-02 DAV: 3 -0.142844582988E+04 0.78366E-05 -0.25592E-05 800 0.107E-02 36 F= -.14284458E+04 E0= -.14284621E+04 d E =-.190929E-03 trial-energy change: -0.000191 1 .order -0.000192 -0.000223 -0.000162 step: 0.6395(harm= 0.6395) dis= 0.00269 next Energy= -1428.446043 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844532961E+04 0.50811E-03 -0.40139E-01 896 0.105E+00 0.132E-01 DAV: 2 -0.142844604647E+04 -0.71687E-03 -0.87853E-03 1008 0.137E-01 0.868E-02 DAV: 3 -0.142844600053E+04 0.45945E-04 -0.18936E-04 1088 0.273E-02 0.514E-02 DAV: 4 -0.142844600394E+04 -0.34111E-05 -0.10977E-04 992 0.215E-02 0.139E-02 DAV: 5 -0.142844600443E+04 -0.48811E-06 -0.20854E-05 712 0.989E-03 37 F= -.14284460E+04 E0= -.14284623E+04 d E =-.365480E-03 curvature: -3.98 expect dE=-0.781E-02 dE for cont linesearch -0.104E-04 trial: gam= 1.18631 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.203E-03 (trialstep = 0.179E+00) search vector abs. value= 0.236E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844611484E+04 -0.11090E-03 -0.88975E-02 896 0.494E-01 0.620E-02 DAV: 2 -0.142844628260E+04 -0.16776E-03 -0.20117E-03 976 0.652E-02 0.410E-02 DAV: 3 -0.142844627254E+04 0.10067E-04 -0.40462E-05 936 0.133E-02 0.247E-02 DAV: 4 -0.142844627328E+04 -0.74758E-06 -0.27350E-05 784 0.105E-02 38 F= -.14284463E+04 E0= -.14284625E+04 d E =-.268856E-03 trial-energy change: -0.000269 1 .order -0.000241 -0.000309 -0.000174 step: 0.4098(harm= 0.4098) dis= 0.00226 next Energy= -1428.446357 (dE=-0.353E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844619294E+04 0.79594E-04 -0.14691E-01 896 0.635E-01 0.799E-02 DAV: 2 -0.142844646618E+04 -0.27324E-03 -0.33125E-03 976 0.840E-02 0.531E-02 DAV: 3 -0.142844644889E+04 0.17294E-04 -0.70669E-05 1064 0.172E-02 0.321E-02 DAV: 4 -0.142844644969E+04 -0.80388E-06 -0.45202E-05 904 0.135E-02 39 F= -.14284464E+04 E0= -.14284627E+04 d E =-.445265E-03 curvature: -2.81 expect dE=-0.389E-02 dE for cont linesearch -0.456E-06 trial: gam= 0.44165 g(F)= 0.139E-02 g(S)= 0.000E+00 ort = 0.619E-04 (trialstep = 0.225E+00) search vector abs. value= 0.605E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844665775E+04 -0.20886E-03 -0.35253E-02 896 0.315E-01 0.416E-02 DAV: 2 -0.142844672598E+04 -0.68222E-04 -0.84184E-04 1048 0.432E-02 0.273E-02 DAV: 3 -0.142844672044E+04 0.55318E-05 -0.19256E-05 720 0.951E-03 40 F= -.14284467E+04 E0= -.14284630E+04 d E =-.270751E-03 trial-energy change: -0.000271 1 .order -0.000260 -0.000319 -0.000201 step: 0.6124(harm= 0.6124) dis= 0.00163 next Energy= -1428.446882 (dE=-0.433E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844666146E+04 0.64516E-04 -0.10222E-01 896 0.537E-01 0.710E-02 DAV: 2 -0.142844684708E+04 -0.18562E-03 -0.23461E-03 1048 0.722E-02 0.469E-02 DAV: 3 -0.142844683240E+04 0.14681E-04 -0.65295E-05 1064 0.158E-02 0.279E-02 DAV: 4 -0.142844683183E+04 0.57460E-06 -0.32108E-05 824 0.119E-02 41 F= -.14284468E+04 E0= -.14284630E+04 d E =-.382135E-03 curvature: -1.31 expect dE=-0.364E-02 dE for cont linesearch -0.314E-04 ZBRENT: interpolating opt : 0.4968 next Energy= -1428.446854 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844682992E+04 0.24840E-05 -0.91269E-03 896 0.161E-01 0.194E-02 DAV: 2 -0.142844684661E+04 -0.16694E-04 -0.21460E-04 1040 0.218E-02 0.137E-02 DAV: 3 -0.142844684479E+04 0.18194E-05 -0.51933E-06 496 0.466E-03 42 F= -.14284468E+04 E0= -.14284630E+04 d E =-.395101E-03 curvature: -0.92 expect dE=-0.159E-02 dE for cont linesearch -0.381E-06 trial: gam= 1.41618 g(F)= 0.173E-02 g(S)= 0.000E+00 ort = 0.501E-04 (trialstep = 0.121E+00) search vector abs. value= 0.140E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844699542E+04 -0.14880E-03 -0.22405E-02 896 0.250E-01 0.312E-02 DAV: 2 -0.142844703717E+04 -0.41749E-04 -0.51668E-04 1016 0.338E-02 0.207E-02 DAV: 3 -0.142844703392E+04 0.32510E-05 -0.10991E-05 576 0.717E-03 43 F= -.14284470E+04 E0= -.14284632E+04 d E =-.189121E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000189 1 .order -0.000191 -0.000217 -0.000164 step: 0.4834(harm= 0.4948) dis= 0.00210 next Energy= -1428.447290 (dE=-0.445E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844694480E+04 0.92367E-04 -0.19924E-01 896 0.747E-01 0.974E-02 DAV: 2 -0.142844729317E+04 -0.34837E-03 -0.44027E-03 1032 0.986E-02 0.633E-02 DAV: 3 -0.142844726839E+04 0.24778E-04 -0.11935E-04 1088 0.216E-02 0.376E-02 DAV: 4 -0.142844726890E+04 -0.51020E-06 -0.58781E-05 968 0.157E-02 44 F= -.14284473E+04 E0= -.14284634E+04 d E =-.424104E-03 curvature: -1.92 expect dE=-0.310E-02 dE for cont linesearch -0.106E-04 trial: gam= 0.89450 g(F)= 0.161E-02 g(S)= 0.000E+00 ort =-0.277E-03 (trialstep = 0.193E+00) search vector abs. value= 0.123E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844743712E+04 -0.16874E-03 -0.48923E-02 896 0.369E-01 0.488E-02 DAV: 2 -0.142844752224E+04 -0.85113E-04 -0.10806E-03 1008 0.491E-02 0.319E-02 DAV: 3 -0.142844751599E+04 0.62469E-05 -0.26668E-05 808 0.112E-02 45 F= -.14284475E+04 E0= -.14284637E+04 d E =-.247093E-03 trial-energy change: -0.000247 1 .order -0.000230 -0.000264 -0.000197 step: 0.7647(harm= 0.7647) dis= 0.00314 next Energy= -1428.447790 (dE=-0.522E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844698168E+04 0.54055E-03 -0.42299E-01 896 0.109E+00 0.142E-01 DAV: 2 -0.142844768076E+04 -0.69908E-03 -0.90683E-03 1008 0.142E-01 0.936E-02 DAV: 3 -0.142844762671E+04 0.54057E-04 -0.25100E-04 1080 0.319E-02 0.554E-02 DAV: 4 -0.142844762862E+04 -0.19169E-05 -0.13555E-04 1000 0.229E-02 0.160E-02 DAV: 5 -0.142844762878E+04 -0.15987E-06 -0.21384E-05 712 0.107E-02 46 F= -.14284476E+04 E0= -.14284637E+04 d E =-.359885E-03 curvature: -3.45 expect dE=-0.127E-01 dE for cont linesearch -0.132E-03 ZBRENT: interpolating opt : 0.5348 next Energy= -1428.447708 (dE=-0.439E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844759540E+04 0.33223E-04 -0.68642E-02 896 0.437E-01 0.555E-02 DAV: 2 -0.142844770705E+04 -0.11165E-03 -0.14777E-03 1008 0.575E-02 0.373E-02 DAV: 3 -0.142844769680E+04 0.10253E-04 -0.40421E-05 912 0.129E-02 0.221E-02 DAV: 4 -0.142844769569E+04 0.11053E-05 -0.22761E-05 664 0.945E-03 47 F= -.14284477E+04 E0= -.14284638E+04 d E =-.426796E-03 curvature: -2.06 expect dE=-0.366E-02 dE for cont linesearch -0.322E-05 trial: gam= 0.97300 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.139E-03 (trialstep = 0.235E+00) search vector abs. value= 0.137E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844788660E+04 -0.18980E-03 -0.86264E-02 896 0.491E-01 0.615E-02 DAV: 2 -0.142844803652E+04 -0.14991E-03 -0.19103E-03 1008 0.653E-02 0.405E-02 DAV: 3 -0.142844802466E+04 0.11860E-04 -0.48700E-05 992 0.137E-02 0.240E-02 DAV: 4 -0.142844802395E+04 0.70304E-06 -0.24496E-05 704 0.105E-02 48 F= -.14284480E+04 E0= -.14284641E+04 d E =-.328260E-03 trial-energy change: -0.000328 1 .order -0.000326 -0.000449 -0.000203 step: 0.4288(harm= 0.4288) dis= 0.00186 next Energy= -1428.448105 (dE=-0.410E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844805598E+04 -0.31320E-04 -0.58903E-02 896 0.405E-01 0.534E-02 DAV: 2 -0.142844816009E+04 -0.10411E-03 -0.13215E-03 1032 0.545E-02 0.341E-02 DAV: 3 -0.142844815249E+04 0.76014E-05 -0.32047E-05 856 0.118E-02 49 F= -.14284482E+04 E0= -.14284643E+04 d E =-.456796E-03 curvature: -1.54 expect dE=-0.211E-02 dE for cont linesearch -0.146E-04 ZBRENT: increasing intervall opt : 0.8163 next Energy= -1428.448098 (dE=-0.402E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844765709E+04 0.50300E-03 -0.23328E-01 896 0.807E-01 0.106E-01 DAV: 2 -0.142844805043E+04 -0.39334E-03 -0.50794E-03 1032 0.107E-01 0.684E-02 DAV: 3 -0.142844802100E+04 0.29426E-04 -0.13636E-04 1072 0.230E-02 0.399E-02 DAV: 4 -0.142844802167E+04 -0.66167E-06 -0.68901E-05 1016 0.171E-02 50 F= -.14284480E+04 E0= -.14284642E+04 d E =-.325972E-03 curvature: 5.78 expect dE= 0.333E-01 dE for cont linesearch 0.682E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5144 next Energy= -1428.448168 (dE=-0.472E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844794555E+04 0.75454E-04 -0.14187E-01 896 0.630E-01 0.779E-02 DAV: 2 -0.142844819064E+04 -0.24509E-03 -0.31335E-03 1008 0.834E-02 0.518E-02 DAV: 3 -0.142844817073E+04 0.19912E-04 -0.81481E-05 1072 0.174E-02 0.304E-02 DAV: 4 -0.142844816849E+04 0.22472E-05 -0.38777E-05 864 0.129E-02 51 F= -.14284482E+04 E0= -.14284643E+04 d E =-.472792E-03 curvature: -0.13 expect dE=-0.257E-03 dE for cont linesearch -0.519E-06 trial: gam= 1.11427 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.233E-03 (trialstep = 0.204E+00) search vector abs. value= 0.195E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844836650E+04 -0.19576E-03 -0.91550E-02 896 0.504E-01 0.619E-02 DAV: 2 -0.142844851932E+04 -0.15282E-03 -0.19594E-03 992 0.655E-02 0.420E-02 DAV: 3 -0.142844850647E+04 0.12852E-04 -0.47180E-05 1000 0.140E-02 0.250E-02 DAV: 4 -0.142844850557E+04 0.90020E-06 -0.28358E-05 792 0.107E-02 52 F= -.14284485E+04 E0= -.14284647E+04 d E =-.337081E-03 trial-energy change: -0.000337 1 .order -0.000343 -0.000455 -0.000230 step: 0.4142(harm= 0.4142) dis= 0.00225 next Energy= -1428.448629 (dE=-0.461E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844855005E+04 -0.43579E-04 -0.96990E-02 896 0.518E-01 0.667E-02 DAV: 2 -0.142844871631E+04 -0.16627E-03 -0.21073E-03 1000 0.682E-02 0.441E-02 DAV: 3 -0.142844870384E+04 0.12477E-04 -0.51248E-05 1000 0.151E-02 0.265E-02 DAV: 4 -0.142844870417E+04 -0.33181E-06 -0.32969E-05 840 0.114E-02 53 F= -.14284487E+04 E0= -.14284649E+04 d E =-.535681E-03 curvature: -1.82 expect dE=-0.241E-02 dE for cont linesearch -0.156E-04 ZBRENT: increasing intervall opt : 0.8337 next Energy= -1428.448575 (dE=-0.407E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844804070E+04 0.66313E-03 -0.38734E-01 896 0.104E+00 0.132E-01 DAV: 2 -0.142844870189E+04 -0.66118E-03 -0.83876E-03 1000 0.136E-01 0.877E-02 DAV: 3 -0.142844865139E+04 0.50492E-04 -0.20697E-04 1088 0.298E-02 0.526E-02 DAV: 4 -0.142844865116E+04 0.23525E-06 -0.12751E-04 1016 0.225E-02 0.153E-02 DAV: 5 -0.142844865167E+04 -0.50665E-06 -0.20074E-05 664 0.981E-03 54 F= -.14284487E+04 E0= -.14284648E+04 d E =-.483180E-03 curvature: 14.94 expect dE= 0.783E-01 dE for cont linesearch 0.660E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5427 next Energy= -1428.448731 (dE=-0.562E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844847192E+04 0.17924E-03 -0.18574E-01 896 0.718E-01 0.901E-02 DAV: 2 -0.142844877845E+04 -0.30653E-03 -0.39690E-03 1000 0.936E-02 0.606E-02 DAV: 3 -0.142844875283E+04 0.25614E-04 -0.10192E-04 1080 0.205E-02 0.360E-02 DAV: 4 -0.142844875099E+04 0.18444E-05 -0.58095E-05 960 0.152E-02 55 F= -.14284488E+04 E0= -.14284649E+04 d E =-.582505E-03 curvature: -0.60 expect dE=-0.121E-02 dE for cont linesearch -0.543E-05 ZBRENT: bisectioning opt : 0.6882 next Energy= -1428.448813 (dE=-0.645E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844866881E+04 0.84025E-04 -0.46213E-02 896 0.358E-01 0.435E-02 DAV: 2 -0.142844874462E+04 -0.75811E-04 -0.98577E-04 992 0.465E-02 0.298E-02 DAV: 3 -0.142844873767E+04 0.69509E-05 -0.22133E-05 752 0.989E-03 56 F= -.14284487E+04 E0= -.14284649E+04 d E =-.569185E-03 curvature: -6.84 expect dE=-0.223E-01 dE for cont linesearch -0.350E-04 trial: gam= 1.84311 g(F)= 0.326E-02 g(S)= 0.000E+00 ort =-0.316E-03 (trialstep = 0.860E-01) search vector abs. value= 0.683E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844886077E+04 -0.11615E-03 -0.55943E-02 896 0.392E-01 0.514E-02 DAV: 2 -0.142844894782E+04 -0.87054E-04 -0.11288E-03 1008 0.498E-02 0.335E-02 DAV: 3 -0.142844894161E+04 0.62119E-05 -0.26786E-05 808 0.108E-02 57 F= -.14284489E+04 E0= -.14284651E+04 d E =-.203939E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000204 1 .order -0.000206 -0.000230 -0.000182 step: 0.3438(harm= 0.4140) dis= 0.00350 next Energy= -1428.449292 (dE=-0.555E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844848396E+04 0.46386E-03 -0.50690E-01 896 0.118E+00 0.150E-01 DAV: 2 -0.142844931027E+04 -0.82631E-03 -0.10501E-02 1008 0.151E-01 0.989E-02 DAV: 3 -0.142844925004E+04 0.60227E-04 -0.24910E-04 1072 0.321E-02 0.579E-02 DAV: 4 -0.142844925245E+04 -0.24091E-05 -0.14255E-04 1016 0.244E-02 0.162E-02 DAV: 5 -0.142844925241E+04 0.45002E-07 -0.25654E-05 720 0.112E-02 58 F= -.14284493E+04 E0= -.14284653E+04 d E =-.514735E-03 curvature: -5.04 expect dE=-0.127E-01 dE for cont linesearch -0.119E-05 trial: gam= 0.29118 g(F)= 0.252E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.138E+00) search vector abs. value= 0.839E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844952763E+04 -0.27518E-03 -0.17965E-02 896 0.225E-01 0.310E-02 DAV: 2 -0.142844956199E+04 -0.34356E-04 -0.42882E-04 1040 0.310E-02 0.191E-02 DAV: 3 -0.142844955913E+04 0.28555E-05 -0.10754E-05 560 0.689E-03 59 F= -.14284496E+04 E0= -.14284656E+04 d E =-.306727E-03 trial-energy change: -0.000307 1 .order -0.000306 -0.000352 -0.000259 step: 0.5227(harm= 0.5227) dis= 0.00171 next Energy= -1428.449921 (dE=-0.669E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844965406E+04 -0.92077E-04 -0.13953E-01 896 0.627E-01 0.859E-02 DAV: 2 -0.142844990243E+04 -0.24837E-03 -0.32434E-03 1040 0.857E-02 0.541E-02 DAV: 3 -0.142844987929E+04 0.23140E-04 -0.10069E-04 1064 0.190E-02 0.310E-02 DAV: 4 -0.142844987626E+04 0.30270E-05 -0.38915E-05 912 0.130E-02 60 F= -.14284499E+04 E0= -.14284659E+04 d E =-.623858E-03 curvature: -0.86 expect dE=-0.281E-02 dE for cont linesearch -0.114E-04 trial: gam= 1.47700 g(F)= 0.328E-02 g(S)= 0.000E+00 ort =-0.334E-03 (trialstep = 0.874E-01) search vector abs. value= 0.206E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845007725E+04 -0.19796E-03 -0.15918E-02 896 0.212E-01 0.294E-02 DAV: 2 -0.142845010395E+04 -0.26698E-04 -0.35144E-04 1016 0.286E-02 0.192E-02 DAV: 3 -0.142845010152E+04 0.24291E-05 -0.10276E-05 560 0.726E-03 61 F= -.14284501E+04 E0= -.14284661E+04 d E =-.225261E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000225 1 .order -0.000221 -0.000243 -0.000199 step: 0.3497(harm= 0.4772) dis= 0.00180 next Energy= -1428.450540 (dE=-0.664E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845020375E+04 -0.99800E-04 -0.14183E-01 896 0.634E-01 0.841E-02 DAV: 2 -0.142845042642E+04 -0.22267E-03 -0.30039E-03 1016 0.834E-02 0.565E-02 DAV: 3 -0.142845040646E+04 0.19969E-04 -0.10337E-04 1072 0.204E-02 0.335E-02 DAV: 4 -0.142845040427E+04 0.21812E-05 -0.49044E-05 912 0.136E-02 62 F= -.14284504E+04 E0= -.14284664E+04 d E =-.528012E-03 curvature: -1.58 expect dE=-0.300E-02 dE for cont linesearch -0.505E-06 trial: gam= 0.31976 g(F)= 0.190E-02 g(S)= 0.000E+00 ort =-0.812E-04 (trialstep = 0.140E+00) search vector abs. value= 0.396E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845061238E+04 -0.20592E-03 -0.85561E-03 896 0.157E-01 0.225E-02 DAV: 2 -0.142845062667E+04 -0.14296E-04 -0.20658E-04 1064 0.224E-02 0.144E-02 DAV: 3 -0.142845062482E+04 0.18501E-05 -0.72229E-06 544 0.574E-03 63 F= -.14284506E+04 E0= -.14284666E+04 d E =-.220548E-03 trial-energy change: -0.000221 1 .order -0.000218 -0.000262 -0.000174 step: 0.4141(harm= 0.4141) dis= 0.00072 next Energy= -1428.450793 (dE=-0.388E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845072476E+04 -0.98088E-04 -0.32480E-02 896 0.307E-01 0.430E-02 DAV: 2 -0.142845077697E+04 -0.52209E-04 -0.75347E-04 1080 0.427E-02 0.280E-02 DAV: 3 -0.142845076987E+04 0.71042E-05 -0.28126E-05 760 0.106E-02 64 F= -.14284508E+04 E0= -.14284668E+04 d E =-.365591E-03 curvature: -0.44 expect dE=-0.518E-03 dE for cont linesearch -0.179E-05 trial: gam= 0.72943 g(F)= 0.119E-02 g(S)= 0.000E+00 ort =-0.127E-03 (trialstep = 0.195E+00) search vector abs. value= 0.310E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845091650E+04 -0.13953E-03 -0.12067E-02 896 0.186E-01 0.279E-02 DAV: 2 -0.142845093578E+04 -0.19275E-04 -0.27427E-04 1064 0.253E-02 0.174E-02 DAV: 3 -0.142845093324E+04 0.25354E-05 -0.98412E-06 568 0.653E-03 65 F= -.14284509E+04 E0= -.14284670E+04 d E =-.163376E-03 trial-energy change: -0.000163 1 .order -0.000166 -0.000213 -0.000119 step: 0.4428(harm= 0.4428) dis= 0.00072 next Energy= -1428.451012 (dE=-0.242E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845097525E+04 -0.39470E-04 -0.19585E-02 896 0.238E-01 0.344E-02 DAV: 2 -0.142845100762E+04 -0.32370E-04 -0.44600E-04 1064 0.323E-02 0.213E-02 DAV: 3 -0.142845100362E+04 0.40014E-05 -0.14747E-05 648 0.802E-03 66 F= -.14284510E+04 E0= -.14284671E+04 d E =-.233750E-03 curvature: -0.63 expect dE=-0.692E-03 dE for cont linesearch -0.200E-07 trial: gam= 0.76197 g(F)= 0.110E-02 g(S)= 0.000E+00 ort =-0.994E-05 (trialstep = 0.244E+00) search vector abs. value= 0.289E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845117377E+04 -0.16616E-03 -0.16712E-02 896 0.219E-01 0.311E-02 DAV: 2 -0.142845119966E+04 -0.25887E-04 -0.36794E-04 1056 0.299E-02 0.204E-02 DAV: 3 -0.142845119660E+04 0.30586E-05 -0.12907E-05 584 0.756E-03 67 F= -.14284512E+04 E0= -.14284673E+04 d E =-.192987E-03 trial-energy change: -0.000193 1 .order -0.000195 -0.000267 -0.000123 step: 0.4546(harm= 0.4546) dis= 0.00072 next Energy= -1428.451252 (dE=-0.248E-03) reached required accuracy - stopping structural energy minimisation