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 0.395164357506E+04 0.39516E+04 -0.29058E+05 890 0.112E+03 DAV: 2 -0.105681571698E+04 -0.50085E+04 -0.48254E+04 1151 0.299E+02 DAV: 3 -0.152792889157E+04 -0.47111E+03 -0.46639E+03 1020 0.977E+01 DAV: 4 -0.153985590562E+04 -0.11927E+02 -0.11879E+02 1076 0.167E+01 DAV: 5 -0.154024586978E+04 -0.38996E+00 -0.38943E+00 1116 0.282E+00 0.630E+01 DAV: 6 -0.144849006422E+04 0.91756E+02 -0.17545E+02 996 0.198E+01 0.343E+01 DAV: 7 -0.143021893414E+04 0.18271E+02 -0.49626E+01 1052 0.115E+01 0.160E+01 DAV: 8 -0.142844461029E+04 0.17743E+01 -0.10533E+01 1036 0.501E+00 0.586E+00 DAV: 9 -0.142839379094E+04 0.50819E-01 -0.13520E+00 1044 0.239E+00 0.199E+00 DAV: 10 -0.142839016800E+04 0.36229E-02 -0.34736E-01 988 0.115E+00 0.741E-01 DAV: 11 -0.142839672609E+04 -0.65581E-02 -0.87698E-02 1004 0.515E-01 0.407E-01 DAV: 12 -0.142839782923E+04 -0.11031E-02 -0.12700E-02 988 0.252E-01 0.233E-01 DAV: 13 -0.142839701963E+04 0.80960E-03 -0.63146E-03 972 0.216E-01 0.112E-01 DAV: 14 -0.142839538065E+04 0.16390E-02 -0.33682E-03 1068 0.156E-01 0.684E-02 DAV: 15 -0.142839482947E+04 0.55118E-03 -0.14251E-03 1036 0.880E-02 0.421E-02 DAV: 16 -0.142839464031E+04 0.18916E-03 -0.24563E-04 1060 0.399E-02 0.255E-02 DAV: 17 -0.142839455277E+04 0.87542E-04 -0.38702E-05 1004 0.292E-02 0.130E-02 DAV: 18 -0.142839451061E+04 0.42159E-04 -0.33108E-05 964 0.284E-02 0.791E-03 DAV: 19 -0.142839449223E+04 0.18378E-04 -0.49162E-05 1108 0.243E-02 0.626E-03 DAV: 20 -0.142839448544E+04 0.67899E-05 -0.27533E-05 860 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 -0.142820832404E+04 0.18617E+00 -0.22306E+01 908 0.791E+00 0.141E+00 DAV: 2 -0.142826672302E+04 -0.58399E-01 -0.85256E-01 1068 0.133E+00 0.850E-01 DAV: 3 -0.142825645405E+04 0.10269E-01 -0.24186E-02 1036 0.303E-01 0.533E-01 DAV: 4 -0.142825364741E+04 0.28066E-02 -0.16326E-02 1004 0.236E-01 0.192E-01 DAV: 5 -0.142825361841E+04 0.29003E-04 -0.29937E-03 1044 0.108E-01 0.940E-02 DAV: 6 -0.142825359644E+04 0.21974E-04 -0.67131E-04 1020 0.494E-02 0.423E-02 DAV: 7 -0.142825356571E+04 0.30726E-04 -0.11305E-04 1020 0.218E-02 0.229E-02 DAV: 8 -0.142825355756E+04 0.81466E-05 -0.35974E-05 860 0.113E-02 2 F= -.14282536E+04 E0= -.14282698E+04 d E =0.140928E+00 trial-energy change: 0.140928 1 .order 0.136350 -0.133491 0.406192 step: 0.2381(harm= 0.2474) dis= 0.00303 next Energy= -1428.410317 (dE=-0.158E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142838506940E+04 -0.13150E+00 -0.12963E+01 890 0.603E+00 0.107E+00 DAV: 2 -0.142841760564E+04 -0.32536E-01 -0.47276E-01 1068 0.998E-01 0.635E-01 DAV: 3 -0.142841176937E+04 0.58363E-02 -0.14141E-02 1028 0.230E-01 0.384E-01 DAV: 4 -0.142841032165E+04 0.14477E-02 -0.84269E-03 1012 0.171E-01 0.138E-01 DAV: 5 -0.142841030792E+04 0.13737E-04 -0.15999E-03 1052 0.789E-02 0.678E-02 DAV: 6 -0.142841030241E+04 0.55064E-05 -0.33881E-04 1012 0.351E-02 0.308E-02 DAV: 7 -0.142841028763E+04 0.14779E-04 -0.59883E-05 996 0.155E-02 0.163E-02 DAV: 8 -0.142841028536E+04 0.22700E-05 -0.17767E-05 668 0.839E-03 3 F= -.14284103E+04 E0= -.14284263E+04 d E =-.157999E-01 curvature: -0.12 expect dE=-0.785E-02 dE for cont linesearch -0.322E-07 trial: gam= 0.47425 g(F)= 0.635E-01 g(S)= 0.000E+00 ort = 0.186E-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 -0.142842222417E+04 -0.11937E-01 -0.50111E+00 890 0.386E+00 0.642E-01 DAV: 2 -0.142843058916E+04 -0.83650E-02 -0.13425E-01 1028 0.580E-01 0.446E-01 DAV: 3 -0.142842855605E+04 0.20331E-02 -0.60188E-03 1028 0.168E-01 0.280E-01 DAV: 4 -0.142842825258E+04 0.30347E-03 -0.51343E-03 1004 0.123E-01 0.102E-01 DAV: 5 -0.142842820369E+04 0.48887E-04 -0.53076E-04 1124 0.522E-02 0.483E-02 DAV: 6 -0.142842819471E+04 0.89803E-05 -0.18021E-04 1020 0.260E-02 0.237E-02 DAV: 7 -0.142842818776E+04 0.69506E-05 -0.31919E-05 820 0.135E-02 4 F= -.14284282E+04 E0= -.14284447E+04 d E =-.179024E-01 trial-energy change: -0.017902 1 .order -0.018071 -0.053895 0.017754 step: 0.6354(harm= 0.6376) dis= 0.00656 next Energy= -1428.430413 (dE=-0.201E-01) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142843000609E+04 -0.18114E-02 -0.31364E-01 900 0.966E-01 0.159E-01 DAV: 2 -0.142843055218E+04 -0.54609E-03 -0.83401E-03 1028 0.145E-01 0.112E-01 DAV: 3 -0.142843042948E+04 0.12271E-03 -0.36570E-04 1028 0.416E-02 0.699E-02 DAV: 4 -0.142843041568E+04 0.13794E-04 -0.32682E-04 1004 0.308E-02 0.252E-02 DAV: 5 -0.142843041397E+04 0.17135E-05 -0.31213E-05 748 0.130E-02 5 F= -.14284304E+04 E0= -.14284469E+04 d E =-.201286E-01 curvature: -0.47 expect dE=-0.224E-01 dE for cont linesearch -0.431E-06 trial: gam= 0.75020 g(F)= 0.476E-01 g(S)= 0.000E+00 ort = 0.293E-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 -0.142840506349E+04 0.25352E-01 -0.58552E+00 890 0.414E+00 0.648E-01 DAV: 2 -0.142841558087E+04 -0.10517E-01 -0.16782E-01 1052 0.611E-01 0.386E-01 DAV: 3 -0.142841368803E+04 0.18928E-02 -0.58484E-03 1044 0.154E-01 0.235E-01 DAV: 4 -0.142841339575E+04 0.29228E-03 -0.33395E-03 1028 0.107E-01 0.903E-02 DAV: 5 -0.142841340929E+04 -0.13545E-04 -0.59021E-04 1060 0.505E-02 0.381E-02 DAV: 6 -0.142841339823E+04 0.11058E-04 -0.83918E-05 1004 0.187E-02 0.179E-02 DAV: 7 -0.142841338901E+04 0.92252E-05 -0.17737E-05 700 0.116E-02 6 F= -.14284134E+04 E0= -.14284290E+04 d E =0.170250E-01 trial-energy change: 0.017025 1 .order 0.016727 -0.035817 0.069271 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 -0.142843269716E+04 -0.19299E-01 -0.25736E+00 890 0.274E+00 0.426E-01 DAV: 2 -0.142843733414E+04 -0.46370E-02 -0.72347E-02 1060 0.403E-01 0.254E-01 DAV: 3 -0.142843653776E+04 0.79637E-03 -0.25226E-03 1044 0.100E-01 0.153E-01 DAV: 4 -0.142843643197E+04 0.10579E-03 -0.14331E-03 1036 0.688E-02 0.579E-02 DAV: 5 -0.142843643919E+04 -0.72176E-05 -0.22619E-04 1036 0.305E-02 0.243E-02 DAV: 6 -0.142843643830E+04 0.89331E-06 -0.30709E-05 788 0.108E-02 7 F= -.14284364E+04 E0= -.14284524E+04 d E =-.602433E-02 curvature: -0.27 expect dE=-0.232E-02 dE for cont linesearch -0.174E-06 trial: gam= 0.18148 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 -0.142843690807E+04 -0.46888E-03 -0.56709E-01 908 0.130E+00 0.178E-01 DAV: 2 -0.142843812100E+04 -0.12129E-02 -0.15865E-02 1060 0.193E-01 0.115E-01 DAV: 3 -0.142843799808E+04 0.12292E-03 -0.59385E-04 1052 0.455E-02 0.697E-02 DAV: 4 -0.142843795941E+04 0.38669E-04 -0.23734E-04 1020 0.312E-02 0.241E-02 DAV: 5 -0.142843795670E+04 0.27087E-05 -0.44901E-05 860 0.145E-02 8 F= -.14284380E+04 E0= -.14284541E+04 d E =-.151841E-02 trial-energy change: -0.001518 1 .order -0.001513 -0.005631 0.002604 step: 0.4438(harm= 0.4438) 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 -0.142843826695E+04 -0.30754E-03 -0.56643E-02 900 0.412E-01 0.558E-02 DAV: 2 -0.142843838016E+04 -0.11321E-03 -0.15587E-03 1060 0.609E-02 0.367E-02 DAV: 3 -0.142843836738E+04 0.12780E-04 -0.63857E-05 1028 0.145E-02 0.220E-02 DAV: 4 -0.142843836342E+04 0.39540E-05 -0.21172E-05 636 0.965E-03 9 F= -.14284384E+04 E0= -.14284545E+04 d E =-.192513E-02 curvature: -0.31 expect dE=-0.191E-02 dE for cont linesearch -0.628E-07 trial: gam= 0.71832 g(F)= 0.620E-02 g(S)= 0.000E+00 ort = 0.495E-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 -0.142843881164E+04 -0.44426E-03 -0.49507E-01 890 0.122E+00 0.160E-01 DAV: 2 -0.142843974392E+04 -0.93228E-03 -0.12074E-02 1044 0.165E-01 0.105E-01 DAV: 3 -0.142843966373E+04 0.80194E-04 -0.42955E-04 1068 0.398E-02 0.652E-02 DAV: 4 -0.142843964014E+04 0.23588E-04 -0.17028E-04 1012 0.266E-02 0.234E-02 DAV: 5 -0.142843963958E+04 0.55663E-06 -0.36384E-05 804 0.129E-02 10 F= -.14284396E+04 E0= -.14284558E+04 d E =-.127616E-02 trial-energy change: -0.001276 1 .order -0.001289 -0.003658 0.001080 step: 0.4527(harm= 0.4527) 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 -0.142843972332E+04 -0.83182E-04 -0.25732E-02 900 0.277E-01 0.360E-02 DAV: 2 -0.142843976780E+04 -0.44481E-04 -0.61546E-04 1052 0.376E-02 0.244E-02 DAV: 3 -0.142843976290E+04 0.49037E-05 -0.22207E-05 628 0.933E-03 11 F= -.14284398E+04 E0= -.14284559E+04 d E =-.139947E-02 curvature: -0.45 expect dE=-0.227E-02 dE for cont linesearch -0.117E-06 trial: gam= 0.81704 g(F)= 0.502E-02 g(S)= 0.000E+00 ort =-0.569E-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 -0.142843960682E+04 0.16098E-03 -0.48647E-01 900 0.119E+00 0.159E-01 DAV: 2 -0.142844064868E+04 -0.10419E-02 -0.12751E-02 1020 0.168E-01 0.933E-02 DAV: 3 -0.142844059163E+04 0.57050E-04 -0.40234E-04 1052 0.373E-02 0.568E-02 DAV: 4 -0.142844058242E+04 0.92039E-05 -0.13000E-04 1012 0.238E-02 0.209E-02 DAV: 5 -0.142844058346E+04 -0.10360E-05 -0.31158E-05 812 0.120E-02 12 F= -.14284406E+04 E0= -.14284568E+04 d E =-.820560E-03 trial-energy change: -0.000821 1 .order -0.000828 -0.002619 0.000964 step: 0.3852(harm= 0.3852) 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 -0.142844064303E+04 -0.60606E-04 -0.35170E-02 900 0.321E-01 0.419E-02 DAV: 2 -0.142844071496E+04 -0.71932E-04 -0.91400E-04 1020 0.453E-02 0.259E-02 DAV: 3 -0.142844071013E+04 0.48328E-05 -0.29527E-05 756 0.103E-02 13 F= -.14284407E+04 E0= -.14284570E+04 d E =-.947229E-03 curvature: -0.51 expect dE=-0.143E-02 dE for cont linesearch -0.140E-08 trial: gam= 0.55188 g(F)= 0.278E-02 g(S)= 0.000E+00 ort =-0.600E-05 (trialstep = 0.499E+00) search vector abs. value= 0.681E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844098065E+04 -0.26569E-03 -0.22623E-01 900 0.802E-01 0.103E-01 DAV: 2 -0.142844143796E+04 -0.45731E-03 -0.55713E-03 1044 0.112E-01 0.617E-02 DAV: 3 -0.142844140975E+04 0.28213E-04 -0.15399E-04 1060 0.237E-02 0.376E-02 DAV: 4 -0.142844140469E+04 0.50657E-05 -0.66438E-05 988 0.163E-02 14 F= -.14284414E+04 E0= -.14284577E+04 d E =-.694558E-03 trial-energy change: -0.000695 1 .order -0.000666 -0.001385 0.000053 step: 0.4802(harm= 0.4802) 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 -0.142844140304E+04 0.67119E-05 -0.31140E-04 932 0.305E-02 0.523E-03 DAV: 2 -0.142844140353E+04 -0.48999E-06 -0.10238E-05 548 0.554E-03 15 F= -.14284414E+04 E0= -.14284577E+04 d E =-.693402E-03 curvature: -0.59 expect dE=-0.113E-02 dE for cont linesearch -0.145E-05 trial: gam= 0.64363 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.129E-03 (trialstep = 0.495E+00) search vector abs. value= 0.490E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844166958E+04 -0.26655E-03 -0.16345E-01 890 0.677E-01 0.866E-02 DAV: 2 -0.142844198930E+04 -0.31972E-03 -0.39080E-03 1028 0.917E-02 0.523E-02 DAV: 3 -0.142844197272E+04 0.16576E-04 -0.10537E-04 1060 0.189E-02 0.311E-02 DAV: 4 -0.142844197094E+04 0.17880E-05 -0.36869E-05 836 0.132E-02 16 F= -.14284420E+04 E0= -.14284583E+04 d E =-.567408E-03 trial-energy change: -0.000567 1 .order -0.000544 -0.000989 -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 -0.142844197877E+04 -0.60469E-05 -0.20834E-03 916 0.762E-02 0.127E-02 DAV: 2 -0.142844198224E+04 -0.34703E-05 -0.48296E-05 780 0.108E-02 17 F= -.14284420E+04 E0= -.14284583E+04 d E =-.578713E-03 curvature: -0.68 expect dE=-0.169E-02 dE for cont linesearch -0.976E-06 trial: gam= 1.33774 g(F)= 0.251E-02 g(S)= 0.000E+00 ort = 0.842E-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 -0.142844230651E+04 -0.32774E-03 -0.70832E-02 900 0.446E-01 0.580E-02 DAV: 2 -0.142844244314E+04 -0.13663E-03 -0.16707E-03 1020 0.598E-02 0.352E-02 DAV: 3 -0.142844243712E+04 0.60233E-05 -0.41667E-05 892 0.121E-02 18 F= -.14284424E+04 E0= -.14284588E+04 d E =-.454877E-03 trial-energy change: -0.000455 1 .order -0.000446 -0.000565 -0.000327 step: 0.5122(harm= 0.5122) dis= 0.00145 next Energy= -1428.442653 (dE=-0.671E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844244227E+04 0.86780E-06 -0.13297E-01 890 0.610E-01 0.802E-02 DAV: 2 -0.142844268713E+04 -0.24486E-03 -0.30415E-03 1012 0.809E-02 0.481E-02 DAV: 3 -0.142844267701E+04 0.10122E-04 -0.85195E-05 1068 0.169E-02 0.283E-02 DAV: 4 -0.142844267753E+04 -0.51750E-06 -0.28897E-05 756 0.124E-02 19 F= -.14284427E+04 E0= -.14284590E+04 d E =-.695283E-03 curvature: -1.12 expect dE=-0.242E-02 dE for cont linesearch -0.742E-06 trial: gam= 0.92077 g(F)= 0.215E-02 g(S)= 0.000E+00 ort =-0.871E-04 (trialstep = 0.269E+00) search vector abs. value= 0.117E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844289695E+04 -0.21994E-03 -0.11111E-01 890 0.558E-01 0.726E-02 DAV: 2 -0.142844310800E+04 -0.21105E-03 -0.26123E-03 1004 0.757E-02 0.438E-02 DAV: 3 -0.142844309767E+04 0.10332E-04 -0.70533E-05 1036 0.160E-02 0.261E-02 DAV: 4 -0.142844309838E+04 -0.71778E-06 -0.26357E-05 708 0.110E-02 20 F= -.14284431E+04 E0= -.14284594E+04 d E =-.420859E-03 trial-energy change: -0.000421 1 .order -0.000387 -0.000557 -0.000216 step: 0.4401(harm= 0.4401) 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 -0.142844310695E+04 -0.92813E-05 -0.44653E-02 900 0.354E-01 0.470E-02 DAV: 2 -0.142844319095E+04 -0.84005E-04 -0.10470E-03 1012 0.480E-02 0.281E-02 DAV: 3 -0.142844318687E+04 0.40874E-05 -0.25997E-05 748 0.102E-02 21 F= -.14284432E+04 E0= -.14284594E+04 d E =-.509340E-03 curvature: -1.25 expect dE=-0.204E-02 dE for cont linesearch -0.157E-05 trial: gam= 0.67954 g(F)= 0.163E-02 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.304E+00) search vector abs. value= 0.722E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844343440E+04 -0.24345E-03 -0.81030E-02 890 0.479E-01 0.618E-02 DAV: 2 -0.142844357946E+04 -0.14506E-03 -0.18019E-03 1012 0.632E-02 0.395E-02 DAV: 3 -0.142844357107E+04 0.83886E-05 -0.49932E-05 980 0.136E-02 22 F= -.14284436E+04 E0= -.14284598E+04 d E =-.384209E-03 trial-energy change: -0.000384 1 .order -0.000380 -0.000521 -0.000239 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 -0.142844358474E+04 -0.52819E-05 -0.57361E-02 890 0.403E-01 0.539E-02 DAV: 2 -0.142844368246E+04 -0.97712E-04 -0.12395E-03 1020 0.527E-02 0.341E-02 DAV: 3 -0.142844367707E+04 0.53843E-05 -0.36472E-05 876 0.116E-02 23 F= -.14284437E+04 E0= -.14284600E+04 d E =-.490207E-03 curvature: -1.18 expect dE=-0.186E-02 dE for cont linesearch -0.122E-06 trial: gam= 1.00652 g(F)= 0.158E-02 g(S)= 0.000E+00 ort = 0.274E-04 (trialstep = 0.286E+00) search vector abs. value= 0.895E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844388515E+04 -0.20269E-03 -0.87027E-02 890 0.496E-01 0.640E-02 DAV: 2 -0.142844403638E+04 -0.15123E-03 -0.19069E-03 1036 0.646E-02 0.407E-02 DAV: 3 -0.142844402697E+04 0.94065E-05 -0.45860E-05 996 0.130E-02 24 F= -.14284440E+04 E0= -.14284603E+04 d E =-.349901E-03 trial-energy change: -0.000350 1 .order -0.000345 -0.000459 -0.000231 step: 0.5767(harm= 0.5767) dis= 0.00153 next Energy= -1428.444140 (dE=-0.463E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844400216E+04 0.34216E-04 -0.89133E-02 890 0.502E-01 0.658E-02 DAV: 2 -0.142844415255E+04 -0.15038E-03 -0.19181E-03 1036 0.650E-02 0.415E-02 DAV: 3 -0.142844414324E+04 0.93089E-05 -0.48338E-05 1004 0.133E-02 25 F= -.14284441E+04 E0= -.14284605E+04 d E =-.466165E-03 curvature: -1.61 expect dE=-0.255E-02 dE for cont linesearch -0.490E-07 trial: gam= 1.00618 g(F)= 0.159E-02 g(S)= 0.000E+00 ort =-0.165E-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 -0.142844431387E+04 -0.16132E-03 -0.10434E-01 890 0.541E-01 0.699E-02 DAV: 2 -0.142844449290E+04 -0.17903E-03 -0.22781E-03 1004 0.712E-02 0.458E-02 DAV: 3 -0.142844448070E+04 0.12191E-04 -0.61192E-05 1044 0.151E-02 0.270E-02 DAV: 4 -0.142844448066E+04 0.44813E-07 -0.29779E-05 780 0.112E-02 26 F= -.14284445E+04 E0= -.14284608E+04 d E =-.337423E-03 trial-energy change: -0.000337 1 .order -0.000313 -0.000456 -0.000171 step: 0.4643(harm= 0.4643) dis= 0.00158 next Energy= -1428.444508 (dE=-0.364E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844449593E+04 -0.15223E-04 -0.37912E-02 890 0.326E-01 0.416E-02 DAV: 2 -0.142844456591E+04 -0.69982E-04 -0.86362E-04 1012 0.437E-02 0.271E-02 DAV: 3 -0.142844456094E+04 0.49675E-05 -0.18552E-05 708 0.919E-03 27 F= -.14284446E+04 E0= -.14284609E+04 d E =-.417704E-03 curvature: -1.57 expect dE=-0.205E-02 dE for cont linesearch -0.778E-05 trial: gam= 0.65478 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.229E-03 (trialstep = 0.325E+00) search vector abs. value= 0.616E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844477057E+04 -0.20467E-03 -0.75334E-02 890 0.461E-01 0.592E-02 DAV: 2 -0.142844490547E+04 -0.13489E-03 -0.16976E-03 1052 0.613E-02 0.390E-02 DAV: 3 -0.142844489510E+04 0.10365E-04 -0.41816E-05 956 0.128E-02 0.230E-02 DAV: 4 -0.142844489461E+04 0.49582E-06 -0.20925E-05 644 0.967E-03 28 F= -.14284449E+04 E0= -.14284612E+04 d E =-.333665E-03 trial-energy change: -0.000334 1 .order -0.000323 -0.000473 -0.000172 step: 0.5116(harm= 0.5116) dis= 0.00135 next Energy= -1428.444933 (dE=-0.372E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844491804E+04 -0.22942E-04 -0.25058E-02 890 0.265E-01 0.340E-02 DAV: 2 -0.142844496563E+04 -0.47582E-04 -0.58345E-04 1044 0.358E-02 0.221E-02 DAV: 3 -0.142844496192E+04 0.37071E-05 -0.11677E-05 612 0.758E-03 29 F= -.14284450E+04 E0= -.14284612E+04 d E =-.400977E-03 curvature: -1.08 expect dE=-0.123E-02 dE for cont linesearch -0.418E-05 trial: gam= 0.93287 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.329E+00) search vector abs. value= 0.679E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844511548E+04 -0.14985E-03 -0.85725E-02 890 0.490E-01 0.620E-02 DAV: 2 -0.142844527018E+04 -0.15470E-03 -0.19266E-03 1020 0.644E-02 0.412E-02 DAV: 3 -0.142844525904E+04 0.11139E-04 -0.46800E-05 980 0.136E-02 0.245E-02 DAV: 4 -0.142844525889E+04 0.15490E-06 -0.24398E-05 732 0.101E-02 30 F= -.14284453E+04 E0= -.14284615E+04 d E =-.296967E-03 trial-energy change: -0.000297 1 .order -0.000283 -0.000423 -0.000144 step: 0.4986(harm= 0.4986) dis= 0.00153 next Energy= -1428.445282 (dE=-0.320E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844527397E+04 -0.14927E-04 -0.23142E-02 890 0.254E-01 0.327E-02 DAV: 2 -0.142844531781E+04 -0.43841E-04 -0.53511E-04 1028 0.340E-02 0.214E-02 DAV: 3 -0.142844531460E+04 0.32127E-05 -0.10412E-05 588 0.728E-03 31 F= -.14284453E+04 E0= -.14284616E+04 d E =-.352676E-03 curvature: -1.32 expect dE=-0.150E-02 dE for cont linesearch -0.556E-05 trial: gam= 0.96935 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.169E-03 (trialstep = 0.314E+00) search vector abs. value= 0.784E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844543850E+04 -0.12069E-03 -0.93215E-02 890 0.511E-01 0.646E-02 DAV: 2 -0.142844560541E+04 -0.16691E-03 -0.20937E-03 1012 0.676E-02 0.432E-02 DAV: 3 -0.142844559270E+04 0.12709E-04 -0.50234E-05 996 0.142E-02 0.260E-02 DAV: 4 -0.142844559259E+04 0.10952E-06 -0.29949E-05 780 0.111E-02 32 F= -.14284456E+04 E0= -.14284619E+04 d E =-.277993E-03 trial-energy change: -0.000278 1 .order -0.000261 -0.000409 -0.000114 step: 0.4351(harm= 0.4351) 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 -0.142844560802E+04 -0.15320E-04 -0.14110E-02 890 0.198E-01 0.261E-02 DAV: 2 -0.142844563468E+04 -0.26659E-04 -0.32923E-04 1012 0.269E-02 0.171E-02 DAV: 3 -0.142844563267E+04 0.20031E-05 -0.66506E-06 532 0.590E-03 33 F= -.14284456E+04 E0= -.14284619E+04 d E =-.318078E-03 curvature: -1.31 expect dE=-0.116E-02 dE for cont linesearch -0.639E-05 ZBRENT: increasing intervall opt : 0.6776 next Energy= -1428.445640 (dE=-0.325E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844550758E+04 0.12709E-03 -0.55470E-02 890 0.394E-01 0.501E-02 DAV: 2 -0.142844560618E+04 -0.98596E-04 -0.12413E-03 1020 0.520E-02 0.335E-02 DAV: 3 -0.142844559852E+04 0.76617E-05 -0.27569E-05 796 0.109E-02 34 F= -.14284456E+04 E0= -.14284619E+04 d E =-.283922E-03 curvature: -1.42 expect dE=-0.347E-02 dE for cont linesearch -0.319E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5122 next Energy= -1428.445640 (dE=-0.326E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844558823E+04 0.17947E-04 -0.26611E-02 890 0.273E-01 0.314E-02 DAV: 2 -0.142844564348E+04 -0.55246E-04 -0.65758E-04 988 0.378E-02 0.222E-02 DAV: 3 -0.142844563888E+04 0.45949E-05 -0.12101E-05 604 0.771E-03 35 F= -.14284456E+04 E0= -.14284619E+04 d E =-.324288E-03 curvature: -0.34 expect dE=-0.448E-03 dE for cont linesearch -0.110E-06 trial: gam= 1.36106 g(F)= 0.133E-02 g(S)= 0.000E+00 ort =-0.507E-04 (trialstep = 0.176E+00) search vector abs. value= 0.157E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844572251E+04 -0.79035E-04 -0.59163E-02 890 0.406E-01 0.478E-02 DAV: 2 -0.142844583726E+04 -0.11475E-03 -0.13675E-03 972 0.543E-02 0.321E-02 DAV: 3 -0.142844582946E+04 0.78010E-05 -0.25664E-05 788 0.107E-02 36 F= -.14284458E+04 E0= -.14284621E+04 d E =-.190579E-03 trial-energy change: -0.000191 1 .order -0.000192 -0.000223 -0.000161 step: 0.6387(harm= 0.6387) dis= 0.00269 next Energy= -1428.446042 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844533026E+04 0.50700E-03 -0.40059E-01 890 0.106E+00 0.131E-01 DAV: 2 -0.142844604692E+04 -0.71665E-03 -0.87759E-03 996 0.137E-01 0.867E-02 DAV: 3 -0.142844600110E+04 0.45819E-04 -0.19060E-04 1076 0.275E-02 0.514E-02 DAV: 4 -0.142844600442E+04 -0.33226E-05 -0.11049E-04 980 0.217E-02 0.139E-02 DAV: 5 -0.142844600489E+04 -0.46438E-06 -0.21016E-05 700 0.999E-03 37 F= -.14284460E+04 E0= -.14284623E+04 d E =-.366003E-03 curvature: -3.97 expect dE=-0.778E-02 dE for cont linesearch -0.101E-04 trial: gam= 1.18166 g(F)= 0.196E-02 g(S)= 0.000E+00 ort =-0.200E-03 (trialstep = 0.180E+00) search vector abs. value= 0.234E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844611542E+04 -0.11100E-03 -0.89294E-02 890 0.498E-01 0.621E-02 DAV: 2 -0.142844628409E+04 -0.16867E-03 -0.20214E-03 964 0.658E-02 0.410E-02 DAV: 3 -0.142844627400E+04 0.10093E-04 -0.41146E-05 932 0.134E-02 0.247E-02 DAV: 4 -0.142844627470E+04 -0.70085E-06 -0.27335E-05 764 0.106E-02 38 F= -.14284463E+04 E0= -.14284625E+04 d E =-.269814E-03 trial-energy change: -0.000270 1 .order -0.000242 -0.000311 -0.000174 step: 0.4104(harm= 0.4104) dis= 0.00225 next Energy= -1428.446358 (dE=-0.353E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844619556E+04 0.78443E-04 -0.14548E-01 890 0.636E-01 0.794E-02 DAV: 2 -0.142844646660E+04 -0.27104E-03 -0.32843E-03 964 0.841E-02 0.528E-02 DAV: 3 -0.142844644947E+04 0.17129E-04 -0.70475E-05 1036 0.173E-02 0.320E-02 DAV: 4 -0.142844645026E+04 -0.79240E-06 -0.45453E-05 900 0.136E-02 39 F= -.14284465E+04 E0= -.14284627E+04 d E =-.445375E-03 curvature: -2.79 expect dE=-0.386E-02 dE for cont linesearch -0.429E-06 trial: gam= 0.44513 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.600E-04 (trialstep = 0.226E+00) search vector abs. value= 0.608E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844665776E+04 -0.20830E-03 -0.35741E-02 890 0.319E-01 0.418E-02 DAV: 2 -0.142844672706E+04 -0.69292E-04 -0.85426E-04 1044 0.438E-02 0.275E-02 DAV: 3 -0.142844672145E+04 0.56070E-05 -0.19632E-05 700 0.965E-03 40 F= -.14284467E+04 E0= -.14284630E+04 d E =-.271189E-03 trial-energy change: -0.000271 1 .order -0.000260 -0.000319 -0.000201 step: 0.6124(harm= 0.6124) dis= 0.00164 next Energy= -1428.446882 (dE=-0.432E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844666143E+04 0.65630E-04 -0.10227E-01 890 0.541E-01 0.710E-02 DAV: 2 -0.142844684732E+04 -0.18589E-03 -0.23476E-03 1036 0.727E-02 0.469E-02 DAV: 3 -0.142844683268E+04 0.14633E-04 -0.65671E-05 1052 0.159E-02 0.279E-02 DAV: 4 -0.142844683211E+04 0.57683E-06 -0.32398E-05 812 0.120E-02 41 F= -.14284468E+04 E0= -.14284630E+04 d E =-.381846E-03 curvature: -1.32 expect dE=-0.367E-02 dE for cont linesearch -0.314E-04 ZBRENT: interpolating opt : 0.4967 next Energy= -1428.446854 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844682999E+04 0.26972E-05 -0.91802E-03 890 0.162E-01 0.194E-02 DAV: 2 -0.142844684679E+04 -0.16800E-04 -0.21579E-04 1028 0.220E-02 0.137E-02 DAV: 3 -0.142844684496E+04 0.18283E-05 -0.52442E-06 484 0.471E-03 42 F= -.14284468E+04 E0= -.14284630E+04 d E =-.394698E-03 curvature: -0.92 expect dE=-0.160E-02 dE for cont linesearch -0.391E-06 trial: gam= 1.41648 g(F)= 0.172E-02 g(S)= 0.000E+00 ort = 0.507E-04 (trialstep = 0.121E+00) search vector abs. value= 0.141E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844699535E+04 -0.14856E-03 -0.22683E-02 890 0.254E-01 0.313E-02 DAV: 2 -0.142844703770E+04 -0.42350E-04 -0.52356E-04 1004 0.342E-02 0.208E-02 DAV: 3 -0.142844703440E+04 0.32925E-05 -0.11162E-05 564 0.726E-03 43 F= -.14284470E+04 E0= -.14284632E+04 d E =-.189446E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000189 1 .order -0.000191 -0.000218 -0.000164 step: 0.4848(harm= 0.4955) dis= 0.00212 next Energy= -1428.447290 (dE=-0.445E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844694050E+04 0.97200E-04 -0.20169E-01 890 0.756E-01 0.979E-02 DAV: 2 -0.142844729398E+04 -0.35348E-03 -0.44619E-03 1020 0.998E-02 0.637E-02 DAV: 3 -0.142844726892E+04 0.25062E-04 -0.12135E-04 1076 0.219E-02 0.379E-02 DAV: 4 -0.142844726941E+04 -0.48637E-06 -0.60053E-05 964 0.160E-02 44 F= -.14284473E+04 E0= -.14284634E+04 d E =-.424447E-03 curvature: -1.94 expect dE=-0.315E-02 dE for cont linesearch -0.111E-04 trial: gam= 0.90471 g(F)= 0.162E-02 g(S)= 0.000E+00 ort =-0.284E-03 (trialstep = 0.194E+00) search vector abs. value= 0.126E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844743660E+04 -0.16768E-03 -0.50479E-02 890 0.377E-01 0.496E-02 DAV: 2 -0.142844752465E+04 -0.88050E-04 -0.11165E-03 1004 0.502E-02 0.324E-02 DAV: 3 -0.142844751822E+04 0.64286E-05 -0.27783E-05 796 0.115E-02 45 F= -.14284475E+04 E0= -.14284637E+04 d E =-.248819E-03 trial-energy change: -0.000249 1 .order -0.000232 -0.000265 -0.000198 step: 0.7697(harm= 0.7697) dis= 0.00319 next Energy= -1428.447795 (dE=-0.526E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844694937E+04 0.57528E-03 -0.44049E-01 890 0.111E+00 0.145E-01 DAV: 2 -0.142844767923E+04 -0.72986E-03 -0.94534E-03 996 0.146E-01 0.955E-02 DAV: 3 -0.142844762310E+04 0.56135E-04 -0.26291E-04 1076 0.328E-02 0.566E-02 DAV: 4 -0.142844762498E+04 -0.18847E-05 -0.14274E-04 996 0.237E-02 0.164E-02 DAV: 5 -0.142844762510E+04 -0.12112E-06 -0.22565E-05 708 0.110E-02 46 F= -.14284476E+04 E0= -.14284637E+04 d E =-.355696E-03 curvature: -3.56 expect dE=-0.133E-01 dE for cont linesearch -0.144E-03 ZBRENT: interpolating opt : 0.5327 next Energy= -1428.447710 (dE=-0.440E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844758730E+04 0.37681E-04 -0.74750E-02 890 0.459E-01 0.578E-02 DAV: 2 -0.142844770923E+04 -0.12193E-03 -0.16107E-03 996 0.604E-02 0.389E-02 DAV: 3 -0.142844769819E+04 0.11047E-04 -0.44769E-05 956 0.135E-02 0.231E-02 DAV: 4 -0.142844769693E+04 0.12590E-05 -0.23940E-05 644 0.984E-03 47 F= -.14284477E+04 E0= -.14284638E+04 d E =-.427522E-03 curvature: -2.09 expect dE=-0.373E-02 dE for cont linesearch -0.341E-05 trial: gam= 0.96579 g(F)= 0.178E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.239E+00) search vector abs. value= 0.138E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844788695E+04 -0.18876E-03 -0.89915E-02 890 0.505E-01 0.627E-02 DAV: 2 -0.142844804375E+04 -0.15680E-03 -0.19939E-03 996 0.670E-02 0.414E-02 DAV: 3 -0.142844803139E+04 0.12357E-04 -0.50993E-05 980 0.141E-02 0.245E-02 DAV: 4 -0.142844803064E+04 0.75875E-06 -0.25800E-05 700 0.109E-02 48 F= -.14284480E+04 E0= -.14284641E+04 d E =-.333709E-03 trial-energy change: -0.000334 1 .order -0.000331 -0.000459 -0.000203 step: 0.4281(harm= 0.4281) dis= 0.00187 next Energy= -1428.448108 (dE=-0.411E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844806309E+04 -0.31693E-04 -0.56857E-02 890 0.401E-01 0.525E-02 DAV: 2 -0.142844816387E+04 -0.10079E-03 -0.12775E-03 1020 0.539E-02 0.335E-02 DAV: 3 -0.142844815654E+04 0.73332E-05 -0.30864E-05 836 0.117E-02 49 F= -.14284482E+04 E0= -.14284643E+04 d E =-.459613E-03 curvature: -1.54 expect dE=-0.211E-02 dE for cont linesearch -0.156E-04 ZBRENT: increasing intervall opt : 0.8068 next Energy= -1428.448118 (dE=-0.421E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844768549E+04 0.47838E-03 -0.22508E-01 890 0.798E-01 0.104E-01 DAV: 2 -0.142844806611E+04 -0.38062E-03 -0.49054E-03 1020 0.105E-01 0.671E-02 DAV: 3 -0.142844803787E+04 0.28245E-04 -0.13216E-04 1060 0.227E-02 0.392E-02 DAV: 4 -0.142844803851E+04 -0.64249E-06 -0.66956E-05 996 0.170E-02 50 F= -.14284480E+04 E0= -.14284642E+04 d E =-.341581E-03 curvature: 3.78 expect dE= 0.211E-01 dE for cont linesearch 0.412E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5165 next Energy= -1428.448173 (dE=-0.476E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844796460E+04 0.73263E-04 -0.13254E-01 890 0.613E-01 0.751E-02 DAV: 2 -0.142844819401E+04 -0.22941E-03 -0.29292E-03 996 0.811E-02 0.501E-02 DAV: 3 -0.142844817542E+04 0.18592E-04 -0.76560E-05 1060 0.169E-02 0.294E-02 DAV: 4 -0.142844817325E+04 0.21709E-05 -0.36233E-05 828 0.125E-02 51 F= -.14284482E+04 E0= -.14284643E+04 d E =-.476319E-03 curvature: -0.15 expect dE=-0.300E-03 dE for cont linesearch -0.548E-06 trial: gam= 1.12068 g(F)= 0.198E-02 g(S)= 0.000E+00 ort = 0.224E-03 (trialstep = 0.205E+00) search vector abs. value= 0.199E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844837043E+04 -0.19501E-03 -0.93805E-02 890 0.514E-01 0.627E-02 DAV: 2 -0.142844852754E+04 -0.15710E-03 -0.20113E-03 988 0.668E-02 0.426E-02 DAV: 3 -0.142844851438E+04 0.13153E-04 -0.48760E-05 988 0.143E-02 0.253E-02 DAV: 4 -0.142844851345E+04 0.93161E-06 -0.29526E-05 796 0.109E-02 52 F= -.14284485E+04 E0= -.14284647E+04 d E =-.340204E-03 trial-energy change: -0.000340 1 .order -0.000344 -0.000457 -0.000230 step: 0.4131(harm= 0.4131) dis= 0.00226 next Energy= -1428.448634 (dE=-0.461E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844855608E+04 -0.41702E-04 -0.97221E-02 890 0.522E-01 0.668E-02 DAV: 2 -0.142844872327E+04 -0.16718E-03 -0.21169E-03 988 0.687E-02 0.442E-02 DAV: 3 -0.142844871073E+04 0.12532E-04 -0.51606E-05 980 0.152E-02 0.266E-02 DAV: 4 -0.142844871107E+04 -0.33588E-06 -0.33855E-05 836 0.116E-02 53 F= -.14284487E+04 E0= -.14284649E+04 d E =-.537823E-03 curvature: -1.84 expect dE=-0.246E-02 dE for cont linesearch -0.149E-04 ZBRENT: increasing intervall opt : 0.8292 next Energy= -1428.448577 (dE=-0.404E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844804285E+04 0.66789E-03 -0.38826E-01 890 0.104E+00 0.132E-01 DAV: 2 -0.142844870760E+04 -0.66475E-03 -0.84243E-03 988 0.137E-01 0.878E-02 DAV: 3 -0.142844865689E+04 0.50712E-04 -0.20884E-04 1084 0.301E-02 0.528E-02 DAV: 4 -0.142844865656E+04 0.33092E-06 -0.12961E-04 996 0.228E-02 0.154E-02 DAV: 5 -0.142844865703E+04 -0.47280E-06 -0.20404E-05 668 0.996E-03 54 F= -.14284487E+04 E0= -.14284648E+04 d E =-.483782E-03 curvature: 16.61 expect dE= 0.876E-01 dE for cont linesearch 0.741E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5373 next Energy= -1428.448736 (dE=-0.563E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844846961E+04 0.18694E-03 -0.19043E-01 890 0.731E-01 0.912E-02 DAV: 2 -0.142844878477E+04 -0.31516E-03 -0.40762E-03 988 0.955E-02 0.614E-02 DAV: 3 -0.142844875849E+04 0.26284E-04 -0.10512E-04 1076 0.209E-02 0.365E-02 DAV: 4 -0.142844875657E+04 0.19212E-05 -0.60344E-05 948 0.156E-02 55 F= -.14284488E+04 E0= -.14284649E+04 d E =-.583320E-03 curvature: -0.56 expect dE=-0.113E-02 dE for cont linesearch -0.538E-05 ZBRENT: bisectioning opt : 0.6833 next Energy= -1428.448824 (dE=-0.650E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844867332E+04 0.85166E-04 -0.47375E-02 890 0.365E-01 0.440E-02 DAV: 2 -0.142844875126E+04 -0.77940E-04 -0.10120E-03 988 0.474E-02 0.302E-02 DAV: 3 -0.142844874413E+04 0.71373E-05 -0.22800E-05 732 0.101E-02 56 F= -.14284487E+04 E0= -.14284649E+04 d E =-.570878E-03 curvature: -6.95 expect dE=-0.227E-01 dE for cont linesearch -0.353E-04 trial: gam= 1.83271 g(F)= 0.327E-02 g(S)= 0.000E+00 ort =-0.318E-03 (trialstep = 0.868E-01) search vector abs. value= 0.688E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844886697E+04 -0.11571E-03 -0.57451E-02 890 0.400E-01 0.520E-02 DAV: 2 -0.142844895658E+04 -0.89609E-04 -0.11606E-03 1004 0.508E-02 0.339E-02 DAV: 3 -0.142844895021E+04 0.63668E-05 -0.27714E-05 788 0.111E-02 57 F= -.14284490E+04 E0= -.14284651E+04 d E =-.206088E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000206 1 .order -0.000209 -0.000233 -0.000184 step: 0.3472(harm= 0.4160) dis= 0.00354 next Energy= -1428.449302 (dE=-0.558E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844847104E+04 0.48554E-03 -0.52059E-01 890 0.120E+00 0.152E-01 DAV: 2 -0.142844932160E+04 -0.85056E-03 -0.10796E-02 996 0.154E-01 0.100E-01 DAV: 3 -0.142844925988E+04 0.61718E-04 -0.25811E-04 1068 0.328E-02 0.587E-02 DAV: 4 -0.142844926221E+04 -0.23332E-05 -0.14780E-04 1020 0.250E-02 0.164E-02 DAV: 5 -0.142844926214E+04 0.73705E-07 -0.26649E-05 708 0.115E-02 58 F= -.14284493E+04 E0= -.14284653E+04 d E =-.518012E-03 curvature: -5.10 expect dE=-0.130E-01 dE for cont linesearch -0.953E-06 trial: gam= 0.30081 g(F)= 0.255E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.139E+00) search vector abs. value= 0.884E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844954042E+04 -0.27821E-03 -0.19288E-02 890 0.234E-01 0.319E-02 DAV: 2 -0.142844957728E+04 -0.36861E-04 -0.45871E-04 1036 0.323E-02 0.198E-02 DAV: 3 -0.142844957428E+04 0.30007E-05 -0.11478E-05 572 0.712E-03 59 F= -.14284496E+04 E0= -.14284656E+04 d E =-.312142E-03 trial-energy change: -0.000312 1 .order -0.000311 -0.000358 -0.000264 step: 0.5261(harm= 0.5261) dis= 0.00179 next Energy= -1428.449941 (dE=-0.679E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142844965783E+04 -0.80555E-04 -0.14850E-01 890 0.650E-01 0.882E-02 DAV: 2 -0.142844992199E+04 -0.26416E-03 -0.34380E-03 1028 0.887E-02 0.556E-02 DAV: 3 -0.142844989782E+04 0.24178E-04 -0.10600E-04 1060 0.196E-02 0.319E-02 DAV: 4 -0.142844989474E+04 0.30729E-05 -0.41306E-05 916 0.135E-02 60 F= -.14284499E+04 E0= -.14284659E+04 d E =-.632606E-03 curvature: -0.90 expect dE=-0.302E-02 dE for cont linesearch -0.125E-04 trial: gam= 1.49721 g(F)= 0.335E-02 g(S)= 0.000E+00 ort =-0.350E-03 (trialstep = 0.864E-01) search vector abs. value= 0.221E-01 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845009809E+04 -0.20028E-03 -0.16723E-02 890 0.219E-01 0.300E-02 DAV: 2 -0.142845012617E+04 -0.28079E-04 -0.36798E-04 1012 0.294E-02 0.197E-02 DAV: 3 -0.142845012364E+04 0.25289E-05 -0.10633E-05 572 0.744E-03 61 F= -.14284501E+04 E0= -.14284661E+04 d E =-.228899E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000229 1 .order -0.000223 -0.000244 -0.000201 step: 0.3458(harm= 0.4886) dis= 0.00186 next Energy= -1428.450586 (dE=-0.691E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845022382E+04 -0.97651E-04 -0.14893E-01 890 0.653E-01 0.858E-02 DAV: 2 -0.142845045790E+04 -0.23408E-03 -0.31467E-03 1004 0.858E-02 0.578E-02 DAV: 3 -0.142845043713E+04 0.20775E-04 -0.10726E-04 1060 0.209E-02 0.343E-02 DAV: 4 -0.142845043496E+04 0.21648E-05 -0.51752E-05 916 0.141E-02 62 F= -.14284504E+04 E0= -.14284664E+04 d E =-.540220E-03 curvature: -1.67 expect dE=-0.322E-02 dE for cont linesearch -0.387E-06 trial: gam= 0.30516 g(F)= 0.193E-02 g(S)= 0.000E+00 ort =-0.716E-04 (trialstep = 0.138E+00) search vector abs. value= 0.395E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845064474E+04 -0.20762E-03 -0.83799E-03 890 0.157E-01 0.223E-02 DAV: 2 -0.142845065889E+04 -0.14148E-04 -0.20447E-04 1052 0.225E-02 0.143E-02 DAV: 3 -0.142845065703E+04 0.18593E-05 -0.72114E-06 540 0.578E-03 63 F= -.14284507E+04 E0= -.14284667E+04 d E =-.222068E-03 trial-energy change: -0.000222 1 .order -0.000220 -0.000264 -0.000175 step: 0.4119(harm= 0.4119) dis= 0.00072 next Energy= -1428.450828 (dE=-0.393E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845075874E+04 -0.99855E-04 -0.32372E-02 890 0.308E-01 0.430E-02 DAV: 2 -0.142845081129E+04 -0.52545E-04 -0.75780E-04 1068 0.430E-02 0.281E-02 DAV: 3 -0.142845080406E+04 0.72292E-05 -0.28680E-05 756 0.107E-02 64 F= -.14284508E+04 E0= -.14284668E+04 d E =-.369098E-03 curvature: -0.43 expect dE=-0.511E-03 dE for cont linesearch -0.204E-05 trial: gam= 0.73685 g(F)= 0.120E-02 g(S)= 0.000E+00 ort =-0.137E-03 (trialstep = 0.193E+00) search vector abs. value= 0.314E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845094970E+04 -0.13841E-03 -0.12017E-02 890 0.187E-01 0.279E-02 DAV: 2 -0.142845096899E+04 -0.19287E-04 -0.27438E-04 1060 0.255E-02 0.173E-02 DAV: 3 -0.142845096644E+04 0.25516E-05 -0.99306E-06 556 0.660E-03 65 F= -.14284510E+04 E0= -.14284670E+04 d E =-.162379E-03 trial-energy change: -0.000162 1 .order -0.000165 -0.000212 -0.000118 step: 0.4337(harm= 0.4337) dis= 0.00071 next Energy= -1428.451042 (dE=-0.238E-03) ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845100718E+04 -0.38192E-04 -0.18664E-02 890 0.234E-01 0.336E-02 DAV: 2 -0.142845103815E+04 -0.30967E-04 -0.42654E-04 1060 0.318E-02 0.209E-02 DAV: 3 -0.142845103430E+04 0.38552E-05 -0.14123E-05 628 0.792E-03 66 F= -.14284510E+04 E0= -.14284671E+04 d E =-.230235E-03 curvature: -0.62 expect dE=-0.676E-03 dE for cont linesearch -0.505E-08 trial: gam= 0.72347 g(F)= 0.109E-02 g(S)= 0.000E+00 ort =-0.506E-05 (trialstep = 0.241E+00) search vector abs. value= 0.273E-02 ###################################################################### bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.142845120374E+04 -0.16559E-03 -0.15467E-02 890 0.213E-01 0.300E-02 DAV: 2 -0.142845122789E+04 -0.24156E-04 -0.34411E-04 1052 0.292E-02 0.196E-02 DAV: 3 -0.142845122499E+04 0.28987E-05 -0.11942E-05 540 0.738E-03 67 F= -.14284512E+04 E0= -.14284673E+04 d E =-.190699E-03 trial-energy change: -0.000191 1 .order -0.000193 -0.000262 -0.000124 step: 0.4563(harm= 0.4563) dis= 0.00070 next Energy= -1428.451282 (dE=-0.248E-03) reached required accuracy - stopping structural energy minimisation