================================================================================ == == Density Functional based Tight Binding with a lot of extensions (DFTB+) == == Unofficial release (r3130) == == (ParserVersion = 3) == ================================================================================ ******************************************************************************** ** Parsing and initializing ******************************************************************************** Interpreting input file 'dftb_in.hsd' -------------------------------------------------------------------------------- Processed input in HSD format written to 'dftb_pin.hsd' Starting initialization... -------------------------------------------------------------------------------- Mode: MD with re-selection of velocities according to temperature (a.k.a. NVT ensemble using Andersen thermostating) Self consistent charges: Yes SCC-tolerance: 0.100000E-04 Max. scc iterations: 100 Spin polarisation: No Nr. of up electrons: 532.000000 Nr. of down electrons: 532.000000 Periodic boundaries: Yes Diagonalizer: Divide and Conquer Mixer: Broyden mixer Mixing parameter: 0.200000 Maximal SCC-cycles: 100 Nr. of chrg. vec. in memory: 100 Electronic temperature: 0.100000E-07 Time step: 0.310060E+02 Random seed: 1182610687 Initial charges: Set automatically (system chrg: 0.000E+00) Included shells: O: S, P H: S C: S, P K-points and weights: 1: 0.000000 0.000000 0.000000 0.250000 2: 0.000000 0.000000 0.250000 0.500000 3: 0.000000 0.000000 0.500000 0.250000 Extra options: -------------------------------------------------------------------------------- ******************************************************************************** ** Geometry step: 0 ******************************************************************************** iSCC Total electronic Diff electronic SCC error 1 -0.52383566E+03 0.00000000E+00 0.11949321E+01 2 -0.52409419E+03 -0.25853020E+00 0.91381778E+00 3 -0.52308923E+03 0.10049665E+01 0.29718239E+00 4 -0.52442908E+03 -0.13398525E+01 0.15537890E+00 5 -0.52439210E+03 0.36980511E-01 0.98756013E-01 6 -0.52443852E+03 -0.46420299E-01 0.64357036E-01 7 -0.52443361E+03 0.49144352E-02 0.49524507E-01 8 -0.52443845E+03 -0.48435741E-02 0.43587140E-01 9 -0.52445180E+03 -0.13354251E-01 0.29981351E-01 10 -0.52445294E+03 -0.11352437E-02 0.27159801E-01 11 -0.52445957E+03 -0.66280971E-02 0.74155681E-02 12 -0.52445971E+03 -0.14242590E-03 0.63139856E-02 13 -0.52445963E+03 0.78431686E-04 0.77113812E-02 14 -0.52445976E+03 -0.12849338E-03 0.56059778E-02 15 -0.52445811E+03 0.16474834E-02 0.17099239E-01 16 -0.52445959E+03 -0.14801478E-02 0.61760400E-02 17 -0.52445987E+03 -0.27977205E-03 0.11306863E-02 18 -0.52445987E+03 -0.11787132E-05 0.95734663E-03 19 -0.52445986E+03 0.87455483E-05 0.13529851E-02 20 -0.52445988E+03 -0.11379453E-04 0.33363862E-03 21 -0.52445988E+03 0.75740445E-08 0.26174108E-03 22 -0.52445988E+03 -0.35607582E-06 0.16236991E-03 23 -0.52445988E+03 -0.60269826E-07 0.92782342E-04 24 -0.52445988E+03 -0.17860771E-07 0.51433991E-04 25 -0.52445988E+03 -0.11374368E-07 0.13916144E-04 26 -0.52445988E+03 -0.14925945E-08 0.52023596E-05 Total Energy: -511.003103 Total Mermin free energy: -511.003103 >> Charges saved for restart in charges.bin MD Temperature: 0.000957 MD Kinetic Energy: 0.502685 Total MD Energy: -510.500419 ******************************************************************************** ** Geometry step: 1 ******************************************************************************** iSCC Total electronic Diff electronic SCC error 1 -0.52370437E+03 0.00000000E+00 0.53297386E+00 2 -0.52422467E+03 -0.52029745E+00 0.14603300E+00 3 -0.52423319E+03 -0.85164360E-02 0.10727718E+00 4 -0.52423429E+03 -0.11066279E-02 0.83543486E-01 5 -0.52423504E+03 -0.74707971E-03 0.55953411E-01 6 -0.52423589E+03 -0.85058569E-03 0.51017161E-01 7 -0.52423641E+03 -0.52100303E-03 0.44860834E-01 8 -0.52423660E+03 -0.18380064E-03 0.34446400E-01 9 -0.52411483E+03 0.12176420E+00 0.25403541E+00 10 -0.52423661E+03 -0.12177565E+00 0.20582157E-01 11 -0.52423679E+03 -0.18354006E-03 0.18495577E-01 12 -0.52423679E+03 0.37601767E-05 0.19236215E-01 13 -0.52423680E+03 -0.13039994E-04 0.18290500E-01 14 -0.52423682E+03 -0.19427813E-04 0.16917813E-01 15 -0.52423688E+03 -0.61700139E-04 0.14944003E-01 16 -0.52422859E+03 0.82923166E-02 0.64384274E-01 17 -0.52423681E+03 -0.82242482E-02 0.17470083E-01 18 -0.52423689E+03 -0.73987089E-04 0.14846967E-01 19 -0.52411581E+03 0.12107998E+00 0.24846957E+00 20 -0.52423673E+03 -0.12091853E+00 0.23607469E-01 21 -0.52423675E+03 -0.23762150E-04 0.22004604E-01 22 -0.52423678E+03 -0.25671846E-04 0.20226385E-01 23 -0.52423679E+03 -0.11360046E-04 0.19375572E-01 24 -0.52423681E+03 -0.28137329E-04 0.17231418E-01 25 -0.52412891E+03 0.10790468E+00 0.23410155E+00 26 -0.52423569E+03 -0.10677877E+00 0.60128850E-01 27 -0.52423650E+03 -0.80964517E-03 0.35160120E-01 28 -0.52423664E+03 -0.14008565E-03 0.28584003E-01 29 -0.52423674E+03 -0.99435048E-04 0.22817394E-01 30 -0.52423681E+03 -0.74276983E-04 0.17415616E-01 31 -0.52411566E+03 0.12115103E+00 0.24931087E+00 32 -0.52423395E+03 -0.11829280E+00 0.94070560E-01 33 -0.52423613E+03 -0.21767277E-02 0.48406716E-01 34 -0.52423652E+03 -0.39178249E-03 0.34194027E-01 35 -0.52423671E+03 -0.18425211E-03 0.24846517E-01 36 -0.52423681E+03 -0.10210858E-03 0.17720586E-01 37 -0.52411562E+03 0.12119002E+00 0.24951889E+00 38 -0.52423241E+03 -0.11678740E+00 0.11626333E+00 39 -0.52423591E+03 -0.35049759E-02 0.54872332E-01 40 -0.52423653E+03 -0.62227643E-03 0.33763046E-01 41 -0.52423675E+03 -0.21507092E-03 0.22203720E-01 42 -0.52421017E+03 0.26582021E-01 0.11470500E+00 43 -0.52370561E+03 0.50455481E+00 0.54137450E+00 44 -0.52369978E+03 0.58303228E-02 0.56020047E+00 45 -0.52369571E+03 0.40690467E-02 0.57360529E+00 46 -0.52370025E+03 -0.45341059E-02 0.55774306E+00 47 -0.52411430E+03 -0.41404856E+00 0.25101859E+00 48 -0.52422914E+03 -0.11484312E+00 0.15517143E+00 49 -0.52423479E+03 -0.56497535E-02 0.82087524E-01 50 -0.52423590E+03 -0.11073724E-02 0.57155332E-01 51 -0.52423638E+03 -0.48148795E-03 0.41682595E-01 52 -0.52423662E+03 -0.24197679E-03 0.30929691E-01 53 -0.52423675E+03 -0.12667731E-03 0.23286545E-01 54 -0.52423681E+03 -0.61978067E-04 0.18460817E-01 55 -0.52420986E+03 0.26952021E-01 0.11514798E+00 56 -0.52370560E+03 0.50425175E+00 0.54119347E+00 57 -0.52422821E+03 -0.52260903E+00 0.16794958E+00 58 -0.52423543E+03 -0.72217699E-02 0.70062411E-01 59 -0.52423640E+03 -0.96123906E-03 0.41268072E-01 60 -0.52423662E+03 -0.22014319E-03 0.31107853E-01 61 -0.52423672E+03 -0.10806218E-03 0.24688063E-01 62 -0.52423681E+03 -0.81475198E-04 0.18572869E-01 63 -0.52411577E+03 0.12103362E+00 0.24803931E+00 64 -0.52423006E+03 -0.11428672E+00 0.14382864E+00 65 -0.52423560E+03 -0.55382635E-02 0.64262921E-01 66 -0.52423664E+03 -0.10403925E-02 0.29402383E-01 67 -0.52423681E+03 -0.17716470E-03 0.17646016E-01 68 -0.52411557E+03 0.12124647E+00 0.24934740E+00 69 -0.52422997E+03 -0.11439812E+00 0.14486169E+00 70 -0.52423573E+03 -0.57607340E-02 0.60883117E-01 71 -0.52423666E+03 -0.93328059E-03 0.28083513E-01 72 -0.52423682E+03 -0.16207204E-03 0.17057584E-01 73 -0.52411549E+03 0.12133423E+00 0.24984982E+00 74 -0.52422984E+03 -0.11435167E+00 0.14628379E+00 75 -0.52423577E+03 -0.59259401E-02 0.59829081E-01 76 -0.52423667E+03 -0.90835804E-03 0.27288246E-01 77 -0.52423684E+03 -0.16150781E-03 0.16352960E-01 78 -0.52411540E+03 0.12143089E+00 0.25035677E+00 79 -0.52422972E+03 -0.11431568E+00 0.14761981E+00 80 -0.52423578E+03 -0.60607071E-02 0.59404384E-01 81 -0.52423668E+03 -0.90365291E-03 0.26677454E-01 82 -0.52423688E+03 -0.19658451E-03 0.15182182E-01 83 -0.52411531E+03 0.12156826E+00 0.25091598E+00 84 -0.52422962E+03 -0.11430413E+00 0.14877591E+00 85 -0.52423579E+03 -0.61735352E-02 0.59145514E-01 86 -0.52423669E+03 -0.90193357E-03 0.26223567E-01 87 -0.52423722E+03 -0.52503098E-03 0.51288200E-02 88 -0.52411431E+03 0.12290251E+00 0.25743684E+00 89 -0.52422967E+03 -0.11535818E+00 0.14839997E+00 90 -0.52423583E+03 -0.61582294E-02 0.58041975E-01 91 -0.52423669E+03 -0.86208863E-03 0.26141544E-01 92 -0.52423714E+03 -0.44602138E-03 0.94619314E-02 93 -0.52411506E+03 0.12207688E+00 0.25252860E+00 94 -0.52422960E+03 -0.11453473E+00 0.14914541E+00 95 -0.52423582E+03 -0.62263811E-02 0.58254791E-01 96 -0.52423669E+03 -0.86723976E-03 0.26315078E-01 97 -0.52423695E+03 -0.25659665E-03 0.13905358E-01 98 -0.52411528E+03 0.12167060E+00 0.25107553E+00 99 -0.52422951E+03 -0.11423003E+00 0.15010739E+00 100 -0.52423581E+03 -0.63067766E-02 0.58538576E-01 Total Energy: -511.028692 Total Mermin free energy: -511.028692 WARNING! -> SCC is NOT converged, maximal iterations exceeded >> Charges saved for restart in charges.bin MD Temperature: 0.001003 MD Kinetic Energy: 0.526453 Total MD Energy: -510.502239 ******************************************************************************** ** Geometry step: 2 ******************************************************************************** iSCC Total electronic Diff electronic SCC error 1 -0.52387634E+03 0.00000000E+00 0.65751539E-01 2 -0.52378781E+03 0.88524826E-01 0.18618965E+00 3 -0.52387649E+03 -0.88678425E-01 0.58354563E-01 4 -0.52387225E+03 0.42389345E-02 0.41161658E-01 5 -0.52379197E+03 0.80284134E-01 0.18473254E+00 6 -0.52387624E+03 -0.84271468E-01 0.46602737E-01 7 -0.52387638E+03 -0.13429349E-03 0.42793119E-01 8 -0.52387645E+03 -0.68989361E-04 0.42140326E-01 9 -0.52387659E+03 -0.14372394E-03 0.40919069E-01 10 -0.52379100E+03 0.85585765E-01 0.18797376E+00 11 -0.52387650E+03 -0.85494759E-01 0.41854422E-01 12 -0.52387651E+03 -0.11563649E-04 0.41732076E-01 13 -0.52387655E+03 -0.45346796E-04 0.41302898E-01 14 -0.52387661E+03 -0.56835433E-04 0.40847486E-01 15 -0.52387543E+03 0.11804176E-02 0.42125436E-01 16 -0.52386965E+03 0.57770272E-02 0.62524834E-01 17 -0.52386639E+03 0.32664284E-02 0.71742567E-01 18 -0.52386954E+03 -0.31519603E-02 0.62852054E-01 19 -0.52387726E+03 -0.77159298E-02 0.37241266E-01 20 -0.52386613E+03 0.11129009E-01 0.72434766E-01 21 -0.52387279E+03 -0.66624987E-02 0.52286360E-01 22 -0.52388047E+03 -0.76771638E-02 0.42803474E-02 23 -0.52386653E+03 0.13940680E-01 0.71255972E-01 24 -0.52387003E+03 -0.34996765E-02 0.61232532E-01 25 -0.52387780E+03 -0.77766754E-02 0.29711749E-01 26 -0.52386840E+03 0.93988031E-02 0.65932567E-01 27 -0.52387117E+03 -0.27683494E-02 0.57492645E-01 28 -0.52387102E+03 0.14867777E-03 0.57895059E-01 29 -0.52388048E+03 -0.94595956E-02 0.86614507E-02 30 -0.52379096E+03 0.89523090E-01 0.18752748E+00 31 -0.52387557E+03 -0.84609380E-01 0.42170539E-01 32 -0.52387596E+03 -0.38648511E-03 0.43074153E-01 33 -0.52387634E+03 -0.38752952E-03 0.43335327E-01 34 -0.52387648E+03 -0.13290399E-03 0.41943763E-01 35 -0.52387651E+03 -0.33160717E-04 0.41345844E-01 36 -0.52386661E+03 0.99012274E-02 0.72269950E-01 37 -0.52379025E+03 0.76353628E-01 0.18865721E+00 38 -0.52387078E+03 -0.80525264E-01 0.45083034E-01 39 -0.52387058E+03 0.19566626E-03 0.47049490E-01 40 -0.52387055E+03 0.37930939E-04 0.48087030E-01 41 -0.52387549E+03 -0.49439065E-02 0.49915081E-01 42 -0.52387641E+03 -0.92067134E-03 0.43445391E-01 43 -0.52387641E+03 -0.12662373E-05 0.43315739E-01 44 -0.52387644E+03 -0.25973257E-04 0.42467587E-01 45 -0.52387651E+03 -0.75769083E-04 0.41266900E-01 46 -0.52387684E+03 -0.33153854E-03 0.39247195E-01 47 -0.52386628E+03 0.10562608E-01 0.73178298E-01 48 -0.52387641E+03 -0.10127109E-01 0.40794667E-01 49 -0.52379142E+03 0.84984959E-01 0.18703905E+00 50 -0.52387039E+03 -0.78970192E-01 0.49719885E-01 51 -0.52387639E+03 -0.59974741E-02 0.44152246E-01 52 -0.52387646E+03 -0.72776359E-04 0.42195422E-01 53 -0.52387654E+03 -0.75682648E-04 0.41030341E-01 54 -0.52387668E+03 -0.13796172E-03 0.40100808E-01 55 -0.52387594E+03 0.73836616E-03 0.41536135E-01 56 -0.52387643E+03 -0.48629878E-03 0.41013827E-01 57 -0.52387681E+03 -0.38805126E-03 0.39168071E-01 58 -0.52386659E+03 0.10229072E-01 0.72655463E-01 59 -0.52386254E+03 0.40439480E-02 0.41815946E-01 60 -0.52387000E+03 -0.74611770E-02 0.48621431E-01 61 -0.52387644E+03 -0.64385194E-02 0.42997700E-01 62 -0.52387649E+03 -0.53292606E-04 0.41591528E-01 63 -0.52386448E+03 0.12012492E-01 0.78430616E-01 64 -0.52387636E+03 -0.11881481E-01 0.42924685E-01 65 -0.52387699E+03 -0.62783887E-03 0.38242423E-01 66 -0.52386807E+03 0.89243329E-02 0.68593307E-01 67 -0.52387635E+03 -0.82821599E-02 0.42283232E-01 68 -0.52387782E+03 -0.14699314E-02 0.33625336E-01 69 -0.52387082E+03 0.69984036E-02 0.60624879E-01 70 -0.52387635E+03 -0.55260136E-02 0.42105253E-01 71 -0.52388071E+03 -0.43645970E-02 0.30508565E-02 72 -0.52387649E+03 0.42221886E-02 0.40788251E-01 73 -0.52379222E+03 0.84271130E-01 0.18600944E+00 74 -0.52387571E+03 -0.83496374E-01 0.50841023E-01 75 -0.52387657E+03 -0.85174310E-03 0.40963354E-01 76 -0.52386360E+03 0.12968702E-01 0.80695494E-01 77 -0.52387643E+03 -0.12834163E-01 0.41834512E-01 78 -0.52387884E+03 -0.24099216E-02 0.27352087E-01 79 -0.52387723E+03 0.16121506E-02 0.35432581E-01 80 -0.52387653E+03 0.70249298E-03 0.40690675E-01 81 -0.52386738E+03 0.91505592E-02 0.70548206E-01 82 -0.52387639E+03 -0.90111961E-02 0.41326038E-01 83 -0.52388008E+03 -0.36931564E-02 0.16105041E-01 84 -0.52387741E+03 0.26722752E-02 0.35955660E-01 85 -0.52379312E+03 0.84290641E-01 0.18503278E+00 86 -0.52387573E+03 -0.82612111E-01 0.49461084E-01 87 -0.52387662E+03 -0.88882530E-03 0.40566105E-01 88 -0.52386617E+03 0.10444317E-01 0.73516175E-01 89 -0.52387857E+03 -0.12393536E-01 0.28956867E-01 90 -0.52387676E+03 0.18028018E-02 0.39547257E-01 91 -0.52386878E+03 0.79862913E-02 0.66427302E-01 92 -0.52387661E+03 -0.78315968E-02 0.39917312E-01 93 -0.52388041E+03 -0.38039064E-02 0.11345269E-01 94 -0.52387801E+03 0.24002743E-02 0.32606164E-01 95 -0.52386771E+03 0.10305032E-01 0.69594900E-01 96 -0.52387649E+03 -0.87819228E-02 0.40373322E-01 97 -0.52387693E+03 -0.44384467E-03 0.37308098E-01 98 -0.52387649E+03 0.44812670E-03 0.40648782E-01 99 -0.52387284E+03 0.36443535E-02 0.54110600E-01 100 -0.52387642E+03 -0.35796816E-02 0.40883369E-01 Total Energy: -511.055349 Total Mermin free energy: -511.055349 WARNING! -> SCC is NOT converged, maximal iterations exceeded >> Charges saved for restart in charges.bin MD Temperature: 0.001046 MD Kinetic Energy: 0.548951 Total MD Energy: -510.506398 ******************************************************************************** ** Geometry step: 3 ******************************************************************************** iSCC Total electronic Diff electronic SCC error 1 -0.52304655E+03 0.00000000E+00 0.69219051E+00 2 -0.52345008E+03 -0.40352608E+00 0.16125306E+00 3 -0.52345997E+03 -0.98862676E-02 0.13574136E+00 4 -0.52346142E+03 -0.14577129E-02 0.11814953E+00 5 -0.52346087E+03 0.55105275E-03 0.98625038E-01 6 -0.52340163E+03 0.59242872E-01 0.25302322E+00 7 -0.52345794E+03 -0.56313581E-01 0.97486158E-01 8 -0.52346352E+03 -0.55747343E-02 0.96105935E-01 9 -0.52346420E+03 -0.68324766E-03 0.92412497E-01 10 -0.52346451E+03 -0.31154391E-03 0.89723571E-01 11 -0.52340141E+03 0.63099345E-01 0.25513589E+00 12 -0.52346457E+03 -0.63157934E-01 0.87885189E-01 13 -0.52340137E+03 0.63201264E-01 0.25462230E+00 14 -0.52340196E+03 -0.59142028E-03 0.24897623E+00 15 -0.52346533E+03 -0.63367882E-01 0.84395985E-01 16 -0.52340209E+03 0.63240283E-01 0.24812970E+00 17 -0.52346489E+03 -0.62804208E-01 0.86836419E-01 18 -0.52340233E+03 0.62559588E-01 0.24726278E+00 19 -0.52346464E+03 -0.62309541E-01 0.88407432E-01 20 -0.52346536E+03 -0.71483236E-03 0.76397441E-01 21 -0.52346471E+03 0.64845302E-03 0.88180672E-01 22 -0.52346602E+03 -0.13064082E-02 0.72993271E-01 23 -0.52346814E+03 -0.21242553E-02 0.68720662E-01 24 -0.52346524E+03 0.28963767E-02 0.77493492E-01 25 -0.52346581E+03 -0.56236062E-03 0.74577069E-01 26 -0.52346581E+03 -0.31299370E-05 0.75061538E-01 27 -0.52346611E+03 -0.29503200E-03 0.73265106E-01 28 -0.52346602E+03 0.89097771E-04 0.73810047E-01 29 -0.52346463E+03 0.13860838E-02 0.82605095E-01 30 -0.52346559E+03 -0.96359160E-03 0.78216193E-01 31 -0.52340812E+03 0.57471849E-01 0.23510105E+00 32 -0.52346444E+03 -0.56318936E-01 0.89308737E-01 33 -0.52345247E+03 0.11969806E-01 0.89509239E-01 34 -0.52345905E+03 -0.65779360E-02 0.89664951E-01 35 -0.52345897E+03 0.80466569E-04 0.90010926E-01 36 -0.52345883E+03 0.13376445E-03 0.90970720E-01 37 -0.52345860E+03 0.23972786E-03 0.91615784E-01 38 -0.52345846E+03 0.13999798E-03 0.91783452E-01 39 -0.52345849E+03 -0.30061174E-04 0.92778806E-01 40 -0.52345847E+03 0.15398246E-04 0.93821727E-01 41 -0.52345842E+03 0.52328556E-04 0.94584420E-01 42 -0.52346335E+03 -0.49298338E-02 0.96338474E-01 43 -0.52346397E+03 -0.62625488E-03 0.94566126E-01 44 -0.52346411E+03 -0.14041304E-03 0.93713756E-01 45 -0.52346444E+03 -0.33076648E-03 0.89973210E-01 46 -0.52345632E+03 0.81245406E-02 0.10702599E+00 47 -0.52346385E+03 -0.75274496E-02 0.91839132E-01 48 -0.52346454E+03 -0.68976708E-03 0.89322386E-01 49 -0.52340327E+03 0.61268348E-01 0.24463231E+00 50 -0.52345911E+03 -0.55840868E-01 0.91929094E-01 51 -0.52346395E+03 -0.48354019E-02 0.94948790E-01 52 -0.52346454E+03 -0.59251635E-03 0.89296730E-01 53 -0.52346523E+03 -0.69292352E-03 0.84807979E-01 54 -0.52340380E+03 0.61434985E-01 0.24333152E+00 55 -0.52346417E+03 -0.60371846E-01 0.91964221E-01 56 -0.52346453E+03 -0.35870932E-03 0.88923526E-01 57 -0.52346456E+03 -0.30018425E-04 0.88432550E-01 58 -0.52346470E+03 -0.14577541E-03 0.87946878E-01 59 -0.52346595E+03 -0.12439828E-02 0.81444175E-01 60 -0.52340353E+03 0.62412497E-01 0.24404673E+00 61 -0.52346416E+03 -0.60624911E-01 0.92181327E-01 62 -0.52346467E+03 -0.51185128E-03 0.88529133E-01 63 -0.52346629E+03 -0.16220953E-02 0.79662625E-01 64 -0.52340313E+03 0.63165092E-01 0.24489652E+00 65 -0.52346415E+03 -0.61025979E-01 0.92167978E-01 66 -0.52346481E+03 -0.65523739E-03 0.87644129E-01 67 -0.52346907E+03 -0.42655354E-02 0.56263307E-01 68 -0.52340139E+03 0.67679768E-01 0.24904237E+00 69 -0.52346428E+03 -0.62881199E-01 0.93148937E-01 70 -0.52346459E+03 -0.31843249E-03 0.89326743E-01 71 -0.52346501E+03 -0.41900788E-03 0.86517431E-01 72 -0.52346719E+03 -0.21735648E-02 0.68434559E-01 73 -0.52340116E+03 0.66024204E-01 0.25040393E+00 74 -0.52346434E+03 -0.63174146E-01 0.92787329E-01 75 -0.52346473E+03 -0.39815085E-03 0.88211936E-01 76 -0.52346899E+03 -0.42548131E-02 0.63512211E-01 77 -0.52346117E+03 0.78150216E-02 0.10118793E+00 78 -0.52340159E+03 0.59586320E-01 0.24804413E+00 79 -0.52346432E+03 -0.62730660E-01 0.93046672E-01 80 -0.52346465E+03 -0.33098195E-03 0.88833702E-01 81 -0.52346504E+03 -0.39124035E-03 0.86407793E-01 82 -0.52346815E+03 -0.31114182E-02 0.68938881E-01 83 -0.52346762E+03 0.53131175E-03 0.66116245E-01 84 -0.52340126E+03 0.66364336E-01 0.24991041E+00 85 -0.52346437E+03 -0.63109898E-01 0.92498482E-01 86 -0.52346475E+03 -0.38459905E-03 0.88116245E-01 87 -0.52346564E+03 -0.88561584E-03 0.83297794E-01 88 -0.52347022E+03 -0.45792044E-02 0.54448939E-01 89 -0.52346536E+03 0.48523708E-02 0.79826037E-01 90 -0.52340131E+03 0.64051515E-01 0.24930563E+00 91 -0.52346436E+03 -0.63043297E-01 0.92782735E-01 92 -0.52346468E+03 -0.32930320E-03 0.88569453E-01 93 -0.52346531E+03 -0.62486552E-03 0.84994862E-01 94 -0.52346991E+03 -0.45976163E-02 0.56869520E-01 95 -0.52346626E+03 0.36446872E-02 0.74583024E-01 96 -0.52340131E+03 0.64950457E-01 0.24938958E+00 97 -0.52346437E+03 -0.63056872E-01 0.92668025E-01 98 -0.52346470E+03 -0.32654261E-03 0.88477826E-01 99 -0.52346540E+03 -0.70789625E-03 0.84496566E-01 100 -0.52347215E+03 -0.67499803E-02 0.35397960E-01 Total Energy: -511.096498 Total Mermin free energy: -511.096498 WARNING! -> SCC is NOT converged, maximal iterations exceeded >> Charges saved for restart in charges.bin MD Temperature: 0.000968 MD Kinetic Energy: 0.508322 Total MD Energy: -510.588175 ******************************************************************************** ** Geometry step: 4 ******************************************************************************** iSCC Total electronic Diff electronic SCC error 1 -0.52342024E+03 0.00000000E+00 0.20162352E+00 2 -0.52346322E+03 -0.42974164E-01 0.12519557E+00 3 -0.52345202E+03 0.11201583E-01 0.10915807E+00 4 -0.52346676E+03 -0.14747390E-01 0.10501286E+00 5 -0.52342016E+03 0.46605741E-01 0.21603319E+00 6 -0.52347312E+03 -0.52965489E-01 0.93922462E-01 7 -0.52347310E+03 0.26333695E-04 0.92462340E-01