running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.510485834670E+04 0.51049E+04 -0.35512E+05 4256 0.205E+03 DAV: 2 -0.275932553901E+03 -0.53808E+04 -0.52396E+04 5184 0.408E+02 DAV: 3 -0.741798237197E+03 -0.46587E+03 -0.46388E+03 5440 0.124E+02 DAV: 4 -0.753748988003E+03 -0.11951E+02 -0.11915E+02 5824 0.187E+01 DAV: 5 -0.754232146445E+03 -0.48316E+00 -0.48292E+00 6656 0.304E+00 0.126E+02 DAV: 6 -0.677200253531E+03 0.77032E+02 -0.32374E+02 5056 0.294E+01 0.684E+01 DAV: 7 -0.677500431279E+03 -0.30018E+00 -0.20815E+01 5312 0.759E+00 0.160E+01 DAV: 8 -0.677408929195E+03 0.91502E-01 -0.11418E+00 5632 0.211E+00 0.379E+00 DAV: 9 -0.677443470959E+03 -0.34542E-01 -0.17273E-01 5312 0.926E-01 0.988E-01 DAV: 10 -0.677461520385E+03 -0.18049E-01 -0.40349E-02 5632 0.442E-01 0.489E-01 DAV: 11 -0.677464479819E+03 -0.29594E-02 -0.74723E-03 5248 0.200E-01 0.202E-01 DAV: 12 -0.677465195321E+03 -0.71550E-03 -0.28494E-03 4960 0.135E-01 0.807E-02 DAV: 13 -0.677465197251E+03 -0.19298E-05 -0.10235E-03 5248 0.772E-02 0.518E-02 DAV: 14 -0.677465175222E+03 0.22030E-04 -0.30436E-04 4512 0.414E-02 1 F= -.68978357E+03 E0= -.68978357E+03 d E =-.689784E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.684E-02 g(S)= 0.116E-02 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.800E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677476361894E+03 -0.11165E-01 -0.12296E+00 4608 0.218E+00 0.864E-01 DAV: 2 -0.677477147174E+03 -0.78528E-03 -0.34402E-02 5376 0.354E-01 0.356E-01 DAV: 3 -0.677476484983E+03 0.66219E-03 -0.22582E-03 5376 0.102E-01 0.189E-01 DAV: 4 -0.677476330658E+03 0.15433E-03 -0.64217E-04 5280 0.565E-02 0.645E-02 DAV: 5 -0.677476315568E+03 0.15090E-04 -0.93619E-05 3264 0.244E-02 2 F= -.68978549E+03 E0= -.68978549E+03 d E =-.192463E-02 trial-energy change: -0.001925 1 .order -0.001903 -0.007997 0.004192 step: 0.6561(harm= 0.6561) dis= 0.00175 next Energy= -689.786190 (dE=-0.262E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677473888713E+03 0.24419E-02 -0.14520E-01 4608 0.751E-01 0.293E-01 DAV: 2 -0.677473935331E+03 -0.46618E-04 -0.40541E-03 5376 0.123E-01 0.122E-01 DAV: 3 -0.677473849550E+03 0.85781E-04 -0.29871E-04 4608 0.375E-02 3 F= -.68978620E+03 E0= -.68978620E+03 d E =-.262946E-02 curvature: -0.33 expect dE=-0.304E-02 dE for cont linesearch -0.106E-05 trial: gam= 1.17718 g(F)= 0.923E-02 g(S)= 0.209E-04 ort =-0.161E-03 (trialstep = 0.373E+00) search vector abs. value= 0.200E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677481173022E+03 -0.72377E-02 -0.30783E-01 4608 0.109E+00 0.273E-01 DAV: 2 -0.677481267573E+03 -0.94551E-04 -0.78541E-03 5280 0.173E-01 0.121E-01 DAV: 3 -0.677481143688E+03 0.12389E-03 -0.43267E-04 5248 0.427E-02 0.595E-02 DAV: 4 -0.677481110824E+03 0.32864E-04 -0.83644E-05 3264 0.208E-02 4 F= -.68978867E+03 E0= -.68978867E+03 d E =-.247588E-02 trial-energy change: -0.002476 1 .order -0.002471 -0.003382 -0.001559 step: 0.6923(harm= 0.6923) dis= 0.00255 next Energy= -689.789334 (dE=-0.314E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677485930756E+03 -0.47871E-02 -0.22337E-01 4608 0.927E-01 0.238E-01 DAV: 2 -0.677485951091E+03 -0.20335E-04 -0.56156E-03 5376 0.148E-01 0.107E-01 DAV: 3 -0.677485859008E+03 0.92083E-04 -0.35470E-04 5216 0.385E-02 5 F= -.68978932E+03 E0= -.68978932E+03 d E =-.312873E-02 curvature: -0.76 expect dE=-0.690E-02 dE for cont linesearch -0.191E-06 trial: gam= 0.97769 g(F)= 0.895E-02 g(S)= 0.102E-03 ort =-0.707E-04 (trialstep = 0.312E+00) search vector abs. value= 0.280E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677491934901E+03 -0.59838E-02 -0.27855E-01 4608 0.104E+00 0.267E-01 DAV: 2 -0.677492043871E+03 -0.10897E-03 -0.73641E-03 5344 0.165E-01 0.150E-01 DAV: 3 -0.677491923144E+03 0.12073E-03 -0.33906E-04 5248 0.400E-02 0.805E-02 DAV: 4 -0.677491884878E+03 0.38265E-04 -0.10993E-04 3296 0.241E-02 6 F= -.68979151E+03 E0= -.68979151E+03 d E =-.218692E-02 trial-energy change: -0.002187 1 .order -0.002201 -0.002799 -0.001603 step: 0.7295(harm= 0.7295) dis= 0.00387 next Energy= -689.792601 (dE=-0.328E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677498105936E+03 -0.61828E-02 -0.50216E-01 4544 0.139E+00 0.364E-01 DAV: 2 -0.677498387802E+03 -0.28187E-03 -0.13442E-02 5344 0.223E-01 0.209E-01 DAV: 3 -0.677498187061E+03 0.20074E-03 -0.56704E-04 5536 0.518E-02 0.110E-01 DAV: 4 -0.677498127891E+03 0.59170E-04 -0.21046E-04 4224 0.322E-02 7 F= -.68979260E+03 E0= -.68979260E+03 d E =-.327649E-02 curvature: -1.14 expect dE=-0.109E-01 dE for cont linesearch -0.626E-06 trial: gam= 1.02665 g(F)= 0.947E-02 g(S)= 0.133E-03 ort =-0.124E-03 (trialstep = 0.285E+00) search vector abs. value= 0.388E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677504689901E+03 -0.65028E-02 -0.30934E-01 4608 0.108E+00 0.236E-01 DAV: 2 -0.677504879647E+03 -0.18975E-03 -0.74401E-03 5248 0.165E-01 0.106E-01 DAV: 3 -0.677504782699E+03 0.96949E-04 -0.28776E-04 4736 0.372E-02 8 F= -.68979498E+03 E0= -.68979498E+03 d E =-.238164E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002382 1 .order -0.002386 -0.002697 -0.002075 step: 1.1388(harm= 1.2330) dis= 0.00802 next Energy= -689.798443 (dE=-0.584E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677519788113E+03 -0.14908E-01 -0.27749E+00 4224 0.324E+00 0.713E-01 DAV: 2 -0.677521296310E+03 -0.15082E-02 -0.65511E-02 5248 0.491E-01 0.319E-01 DAV: 3 -0.677520384834E+03 0.91148E-03 -0.28674E-03 5408 0.114E-01 0.159E-01 DAV: 4 -0.677520198322E+03 0.18651E-03 -0.10283E-03 5760 0.672E-02 0.642E-02 DAV: 5 -0.677520175818E+03 0.22504E-04 -0.12214E-04 3456 0.301E-02 9 F= -.68979753E+03 E0= -.68979753E+03 d E =-.492571E-02 curvature: -2.50 expect dE=-0.415E-01 dE for cont linesearch -0.639E-04 trial: gam= 1.83490 g(F)= 0.155E-01 g(S)= 0.113E-02 ort =-0.996E-03 (trialstep = 0.123E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677523216806E+03 -0.30185E-02 -0.21666E-01 4544 0.894E-01 0.181E-01 DAV: 2 -0.677523528410E+03 -0.31160E-03 -0.50871E-03 5248 0.134E-01 0.865E-02 DAV: 3 -0.677523464282E+03 0.64128E-04 -0.13127E-04 3776 0.275E-02 10 F= -.68979914E+03 E0= -.68979914E+03 d E =-.160900E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001609 1 .order -0.001646 -0.001817 -0.001474 step: 0.4925(harm= 0.6526) dis= 0.00728 next Energy= -689.802343 (dE=-0.482E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677528851747E+03 -0.53233E-02 -0.19406E+00 4224 0.268E+00 0.540E-01 DAV: 2 -0.677531442018E+03 -0.25903E-02 -0.45026E-02 5280 0.401E-01 0.261E-01 DAV: 3 -0.677530881568E+03 0.56045E-03 -0.13051E-03 5504 0.805E-02 0.145E-01 DAV: 4 -0.677530721650E+03 0.15992E-03 -0.75608E-04 5344 0.592E-02 0.436E-02 DAV: 5 -0.677530704784E+03 0.16866E-04 -0.12559E-04 3552 0.305E-02 11 F= -.68980132E+03 E0= -.68980132E+03 d E =-.379313E-02 curvature: -2.89 expect dE=-0.284E-01 dE for cont linesearch -0.111E-04 trial: gam= 0.35034 g(F)= 0.852E-02 g(S)= 0.132E-02 ort = 0.743E-03 (trialstep = 0.197E+00) search vector abs. value= 0.280E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677530509400E+03 0.21225E-03 -0.11399E-01 4608 0.647E-01 0.169E-01 DAV: 2 -0.677530663503E+03 -0.15410E-03 -0.29094E-03 5344 0.104E-01 0.781E-02 DAV: 3 -0.677530623524E+03 0.39979E-04 -0.11806E-04 3392 0.252E-02 12 F= -.68980300E+03 E0= -.68980300E+03 d E =-.167756E-02 trial-energy change: -0.001678 1 .order -0.001708 -0.001989 -0.001428 step: 0.6985(harm= 0.6985) dis= 0.00507 next Energy= -689.804847 (dE=-0.353E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677527046371E+03 0.36171E-02 -0.73379E-01 4352 0.164E+00 0.437E-01 DAV: 2 -0.677528001856E+03 -0.95548E-03 -0.18224E-02 5344 0.259E-01 0.202E-01 DAV: 3 -0.677527745411E+03 0.25644E-03 -0.83240E-04 5504 0.629E-02 0.994E-02 DAV: 4 -0.677527686565E+03 0.58846E-04 -0.20961E-04 4192 0.349E-02 13 F= -.68980454E+03 E0= -.68980454E+03 d E =-.321540E-02 curvature: -0.97 expect dE=-0.122E-01 dE for cont linesearch -0.287E-04 trial: gam= 1.44239 g(F)= 0.124E-01 g(S)= 0.172E-03 ort =-0.911E-03 (trialstep = 0.122E+00) search vector abs. value= 0.682E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677526867347E+03 0.87806E-03 -0.10184E-01 4608 0.601E-01 0.128E-01 DAV: 2 -0.677526923812E+03 -0.56465E-04 -0.23329E-03 5184 0.932E-02 0.514E-02 DAV: 3 -0.677526893776E+03 0.30036E-04 -0.10578E-04 3392 0.223E-02 14 F= -.68980583E+03 E0= -.68980583E+03 d E =-.129090E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001291 1 .order -0.001305 -0.001379 -0.001232 step: 0.4879(harm= 1.1411) dis= 0.00576 next Energy= -689.810986 (dE=-0.645E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677523048590E+03 0.38752E-02 -0.91280E-01 4352 0.180E+00 0.373E-01 DAV: 2 -0.677523537050E+03 -0.48846E-03 -0.20674E-02 5184 0.275E-01 0.159E-01 DAV: 3 -0.677523243280E+03 0.29377E-03 -0.10569E-03 5440 0.664E-02 0.873E-02 DAV: 4 -0.677523160189E+03 0.83091E-04 -0.25838E-04 4576 0.369E-02 15 F= -.68980834E+03 E0= -.68980834E+03 d E =-.380150E-02 curvature: -2.03 expect dE=-0.144E-01 dE for cont linesearch -0.515E-03 ZBRENT: increasing intervall opt : 1.2198 next Energy= -689.807037 (dE=-0.250E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677509047173E+03 0.14196E-01 -0.36646E+00 4224 0.361E+00 0.747E-01 DAV: 2 -0.677511159299E+03 -0.21121E-02 -0.84258E-02 5184 0.556E-01 0.314E-01 DAV: 3 -0.677510029642E+03 0.11297E-02 -0.41183E-03 5440 0.131E-01 0.173E-01 DAV: 4 -0.677509690307E+03 0.33934E-03 -0.10848E-03 5280 0.737E-02 0.695E-02 DAV: 5 -0.677509670264E+03 0.20043E-04 -0.17480E-04 4160 0.349E-02 16 F= -.68980730E+03 E0= -.68980730E+03 d E =-.276872E-02 curvature: 5.13 expect dE= 0.115E+00 dE for cont linesearch 0.347E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7659 next Energy= -689.808915 (dE=-0.438E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677518807047E+03 -0.91167E-02 -0.14110E+00 4224 0.224E+00 0.451E-01 DAV: 2 -0.677519594457E+03 -0.78741E-03 -0.32048E-02 5184 0.344E-01 0.197E-01 DAV: 3 -0.677519152928E+03 0.44153E-03 -0.17268E-03 5472 0.848E-02 0.108E-01 DAV: 4 -0.677519014113E+03 0.13882E-03 -0.39746E-04 5184 0.454E-02 0.433E-02 DAV: 5 -0.677518993267E+03 0.20846E-04 -0.63944E-05 3136 0.218E-02 17 F= -.68980891E+03 E0= -.68980891E+03 d E =-.437110E-02 curvature: -0.85 expect dE=-0.846E-02 dE for cont linesearch -0.549E-07 trial: gam= 0.51502 g(F)= 0.950E-02 g(S)= 0.403E-03 ort =-0.662E-04 (trialstep = 0.251E+00) search vector abs. value= 0.279E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677518392041E+03 0.62207E-03 -0.19105E-01 4416 0.824E-01 0.242E-01 DAV: 2 -0.677518676949E+03 -0.28491E-03 -0.54058E-03 5344 0.137E-01 0.139E-01 DAV: 3 -0.677518602746E+03 0.74203E-04 -0.18662E-04 3840 0.322E-02 18 F= -.68981073E+03 E0= -.68981073E+03 d E =-.182623E-02 trial-energy change: -0.001826 1 .order -0.001876 -0.002474 -0.001277 step: 0.5182(harm= 0.5182) dis= 0.00355 next Energy= -689.811464 (dE=-0.256E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677516570189E+03 0.21068E-02 -0.21340E-01 4352 0.869E-01 0.266E-01 DAV: 2 -0.677516859142E+03 -0.28895E-03 -0.57933E-03 5344 0.143E-01 0.157E-01 DAV: 3 -0.677516781336E+03 0.77806E-04 -0.21657E-04 4416 0.336E-02 19 F= -.68981127E+03 E0= -.68981127E+03 d E =-.236660E-02 curvature: -0.73 expect dE=-0.488E-02 dE for cont linesearch -0.322E-05 trial: gam= 0.73014 g(F)= 0.652E-02 g(S)= 0.130E-03 ort =-0.350E-03 (trialstep = 0.304E+00) search vector abs. value= 0.210E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677515479821E+03 0.13793E-02 -0.20535E-01 4416 0.843E-01 0.202E-01 DAV: 2 -0.677515716995E+03 -0.23717E-03 -0.49100E-03 5216 0.131E-01 0.113E-01 DAV: 3 -0.677515670776E+03 0.46219E-04 -0.13874E-04 3904 0.263E-02 20 F= -.68981290E+03 E0= -.68981290E+03 d E =-.162426E-02 trial-energy change: -0.001624 1 .order -0.001685 -0.001946 -0.001425 step: 1.1356(harm= 1.1356) dis= 0.00736 next Energy= -689.814906 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677508119654E+03 0.75973E-02 -0.15376E+00 4224 0.231E+00 0.535E-01 DAV: 2 -0.677509954910E+03 -0.18353E-02 -0.37072E-02 5216 0.359E-01 0.295E-01 DAV: 3 -0.677509606226E+03 0.34868E-03 -0.11564E-03 5504 0.720E-02 0.163E-01 DAV: 4 -0.677509509767E+03 0.96459E-04 -0.65848E-04 5280 0.545E-02 21 F= -.68981419E+03 E0= -.68981419E+03 d E =-.291797E-02 curvature: -1.87 expect dE=-0.269E-01 dE for cont linesearch -0.275E-03 ZBRENT: interpolating opt : 0.9084 next Energy= -689.814392 (dE=-0.312E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677511547858E+03 -0.19416E-02 -0.11529E-01 4544 0.633E-01 0.137E-01 DAV: 2 -0.677511694854E+03 -0.14700E-03 -0.27704E-03 5216 0.975E-02 0.738E-02 DAV: 3 -0.677511665820E+03 0.29035E-04 -0.75461E-05 3456 0.193E-02 22 F= -.68981431E+03 E0= -.68981431E+03 d E =-.303905E-02 curvature: -1.36 expect dE=-0.130E-01 dE for cont linesearch -0.104E-05 trial: gam= 1.30107 g(F)= 0.932E-02 g(S)= 0.281E-03 ort = 0.127E-03 (trialstep = 0.196E+00) search vector abs. value= 0.455E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677511973380E+03 -0.27853E-03 -0.18764E-01 4288 0.806E-01 0.204E-01 DAV: 2 -0.677512344165E+03 -0.37078E-03 -0.47046E-03 5216 0.126E-01 0.968E-02 DAV: 3 -0.677512300739E+03 0.43425E-04 -0.10081E-04 3648 0.241E-02 23 F= -.68981595E+03 E0= -.68981595E+03 d E =-.163900E-02 trial-energy change: -0.001639 1 .order -0.001664 -0.001917 -0.001411 step: 0.7443(harm= 0.7443) dis= 0.00752 next Energy= -689.817945 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677508766041E+03 0.35781E-02 -0.14323E+00 4224 0.223E+00 0.565E-01 DAV: 2 -0.677511400107E+03 -0.26341E-02 -0.34344E-02 5216 0.343E-01 0.264E-01 DAV: 3 -0.677511101643E+03 0.29846E-03 -0.93749E-04 5536 0.680E-02 0.148E-01 DAV: 4 -0.677511028751E+03 0.72891E-04 -0.50947E-04 5280 0.504E-02 24 F= -.68981747E+03 E0= -.68981747E+03 d E =-.315821E-02 curvature: -1.74 expect dE=-0.183E-01 dE for cont linesearch -0.200E-03 ZBRENT: interpolating opt : 0.6118 next Energy= -689.817622 (dE=-0.331E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677511615270E+03 -0.51363E-03 -0.83274E-02 4448 0.538E-01 0.122E-01 DAV: 2 -0.677511770786E+03 -0.15552E-03 -0.20008E-03 5120 0.831E-02 0.606E-02 DAV: 3 -0.677511750270E+03 0.20516E-04 -0.44103E-05 3424 0.157E-02 25 F= -.68981752E+03 E0= -.68981752E+03 d E =-.320652E-02 curvature: -1.32 expect dE=-0.866E-02 dE for cont linesearch -0.771E-05 trial: gam= 0.71690 g(F)= 0.617E-02 g(S)= 0.406E-03 ort = 0.516E-03 (trialstep = 0.279E+00) search vector abs. value= 0.307E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677513864656E+03 -0.20939E-02 -0.22191E-01 4352 0.869E-01 0.221E-01 DAV: 2 -0.677514359941E+03 -0.49529E-03 -0.59148E-03 5088 0.141E-01 0.128E-01 DAV: 3 -0.677514305672E+03 0.54269E-04 -0.12622E-04 3808 0.270E-02 26 F= -.68981907E+03 E0= -.68981907E+03 d E =-.154639E-02 trial-energy change: -0.001546 1 .order -0.001563 -0.001942 -0.001184 step: 0.7164(harm= 0.7164) dis= 0.00541 next Energy= -689.820008 (dE=-0.249E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677515637821E+03 -0.12779E-02 -0.52868E-01 4224 0.134E+00 0.359E-01 DAV: 2 -0.677516734201E+03 -0.10964E-02 -0.13401E-02 5152 0.213E-01 0.211E-01 DAV: 3 -0.677516620199E+03 0.11400E-03 -0.34854E-04 5440 0.415E-02 0.118E-01 DAV: 4 -0.677516589628E+03 0.30571E-04 -0.19200E-04 4288 0.295E-02 27 F= -.68981976E+03 E0= -.68981976E+03 d E =-.224584E-02 curvature: -1.58 expect dE=-0.160E-01 dE for cont linesearch -0.504E-04 trial: gam= 1.77429 g(F)= 0.995E-02 g(S)= 0.159E-03 ort =-0.989E-03 (trialstep = 0.109E+00) search vector abs. value= 0.103E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677518534125E+03 -0.19139E-02 -0.99689E-02 4448 0.575E-01 0.105E-01 DAV: 2 -0.677518715777E+03 -0.18165E-03 -0.23686E-03 4992 0.886E-02 0.442E-02 DAV: 3 -0.677518700952E+03 0.14824E-04 -0.53491E-05 3296 0.169E-02 28 F= -.68982067E+03 E0= -.68982067E+03 d E =-.907412E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000907 1 .order -0.000880 -0.000911 -0.000850 step: 0.4363(harm= 1.6150) dis= 0.00586 next Energy= -689.826510 (dE=-0.674E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677522892986E+03 -0.41772E-02 -0.88740E-01 4224 0.172E+00 0.300E-01 DAV: 2 -0.677524451563E+03 -0.15586E-02 -0.20486E-02 4992 0.261E-01 0.136E-01 DAV: 3 -0.677524310460E+03 0.14110E-03 -0.54369E-04 5568 0.494E-02 0.825E-02 DAV: 4 -0.677524253397E+03 0.57063E-04 -0.27450E-04 4736 0.361E-02 29 F= -.68982261E+03 E0= -.68982261E+03 d E =-.284369E-02 curvature: -3.87 expect dE=-0.331E-01 dE for cont linesearch -0.364E-03 ZBRENT: increasing intervall opt : 1.0908 next Energy= -689.821592 (dE=-0.183E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677526020987E+03 -0.17105E-02 -0.35724E+00 4224 0.345E+00 0.602E-01 DAV: 2 -0.677532418374E+03 -0.63974E-02 -0.83495E-02 4992 0.528E-01 0.271E-01 DAV: 3 -0.677531851612E+03 0.56676E-03 -0.21687E-03 5568 0.992E-02 0.164E-01 DAV: 4 -0.677531626772E+03 0.22484E-03 -0.11210E-03 5184 0.724E-02 0.536E-02 DAV: 5 -0.677531624497E+03 0.22755E-05 -0.17457E-04 4576 0.310E-02 30 F= -.68982272E+03 E0= -.68982272E+03 d E =-.295902E-02 curvature: 10.81 expect dE= 0.228E+00 dE for cont linesearch 0.139E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7382 next Energy= -689.823079 (dE=-0.331E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677526686166E+03 0.49406E-02 -0.10360E+00 4224 0.186E+00 0.313E-01 DAV: 2 -0.677528488139E+03 -0.18020E-02 -0.24029E-02 4992 0.284E-01 0.148E-01 DAV: 3 -0.677528311542E+03 0.17660E-03 -0.64544E-04 5568 0.538E-02 0.906E-02 DAV: 4 -0.677528237835E+03 0.73707E-04 -0.32172E-04 5152 0.386E-02 31 F= -.68982325E+03 E0= -.68982325E+03 d E =-.348669E-02 curvature: -3.66 expect dE=-0.441E-01 dE for cont linesearch -0.540E-04 trial: gam= 0.65826 g(F)= 0.119E-01 g(S)= 0.171E-03 ort = 0.123E-02 (trialstep = 0.235E+00) search vector abs. value= 0.584E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677531656851E+03 -0.33453E-02 -0.33894E-01 4288 0.108E+00 0.270E-01 DAV: 2 -0.677532346118E+03 -0.68927E-03 -0.88066E-03 5312 0.174E-01 0.165E-01 DAV: 3 -0.677532267890E+03 0.78228E-04 -0.25045E-04 5056 0.347E-02 32 F= -.68982541E+03 E0= -.68982541E+03 d E =-.215480E-02 trial-energy change: -0.002155 1 .order -0.002178 -0.003018 -0.001337 step: 0.4217(harm= 0.4217) dis= 0.00386 next Energy= -689.825961 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677534025601E+03 -0.16795E-02 -0.20992E-01 4352 0.848E-01 0.226E-01 DAV: 2 -0.677534393655E+03 -0.36805E-03 -0.51025E-03 5344 0.134E-01 0.141E-01 DAV: 3 -0.677534350183E+03 0.43473E-04 -0.17280E-04 4256 0.293E-02 33 F= -.68982600E+03 E0= -.68982600E+03 d E =-.274519E-02 curvature: -0.96 expect dE=-0.338E-02 dE for cont linesearch -0.590E-05 trial: gam= 0.30418 g(F)= 0.346E-02 g(S)= 0.724E-04 ort = 0.600E-03 (trialstep = 0.272E+00) search vector abs. value= 0.930E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677535738184E+03 -0.13445E-02 -0.60074E-02 4480 0.460E-01 0.131E-01 DAV: 2 -0.677535848583E+03 -0.11040E-03 -0.15496E-03 5248 0.740E-02 0.657E-02 DAV: 3 -0.677535833768E+03 0.14815E-04 -0.46299E-05 3264 0.158E-02 34 F= -.68982682E+03 E0= -.68982682E+03 d E =-.822364E-03 trial-energy change: -0.000822 1 .order -0.000835 -0.001010 -0.000660 step: 0.7848(harm= 0.7848) dis= 0.00296 next Energy= -689.827453 (dE=-0.146E-02) reached required accuracy - stopping structural energy minimisation