element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 15:21:20 -99.135098 14.384912 BFGS: 1 15:21:20 -100.571331 14.385989 BFGS: 2 15:21:20 -102.036874 15.059993 BFGS: 3 15:21:20 -103.305188 5.304729 BFGS: 4 15:21:20 -103.260431 5.068863 BFGS: 5 15:21:20 -103.355487 1.481165 BFGS: 6 15:21:20 -103.359160 0.990285 BFGS: 7 15:21:20 -103.361476 0.124995 BFGS: 8 15:21:21 -103.362020 0.125106 BFGS: 9 15:21:21 -103.373801 0.760650 BFGS: 10 15:21:21 -103.385103 1.200649 BFGS: 11 15:21:21 -103.396506 1.526264 BFGS: 12 15:21:21 -103.408079 1.790622 BFGS: 13 15:21:21 -103.419805 2.017773 BFGS: 14 15:21:21 -103.431650 2.219835 BFGS: 15 15:21:21 -103.443582 2.403207 BFGS: 16 15:21:21 -103.455573 2.571435 BFGS: 17 15:21:21 -103.467595 2.726645 BFGS: 18 15:21:21 -103.479617 2.870219 BFGS: 19 15:21:21 -103.491608 3.003104 BFGS: 20 15:21:21 -103.503531 3.125967 BFGS: 21 15:21:21 -103.515348 3.239264 BFGS: 22 15:21:21 -103.527017 3.343284 BFGS: 23 15:21:21 -103.538491 3.438161 BFGS: 24 15:21:21 -103.549724 3.523877 BFGS: 25 15:21:21 -103.560666 3.600255 BFGS: 26 15:21:21 -103.571266 3.666931 BFGS: 27 15:21:22 -103.581472 3.723313 BFGS: 28 15:21:22 -103.591234 3.768511 BFGS: 29 15:21:22 -103.600505 3.801232 BFGS: 30 15:21:22 -103.609245 3.819600 BFGS: 31 15:21:22 -103.617424 3.820873 BFGS: 32 15:21:22 -103.625031 3.800942 BFGS: 33 15:21:22 -103.632087 3.753432 BFGS: 34 15:21:22 -103.638662 3.667949 BFGS: 35 15:21:22 -103.644912 3.526340 BFGS: 36 15:21:22 -103.651141 3.293567 BFGS: 37 15:21:22 -103.657925 2.889809 BFGS: 38 15:21:22 -103.666415 2.053102 BFGS: 39 15:21:22 -103.674168 0.867745 BFGS: 40 15:21:22 -103.679219 0.027379 BFGS: 41 15:21:22 -103.680976 0.114750 BFGS: 42 15:21:22 -103.681142 0.017113 BFGS: 43 15:21:22 -103.681144 0.000798 BFGS: 44 15:21:22 -103.681144 0.000067 BFGS: 45 15:21:23 -103.681144 0.000095 BFGS: 46 15:21:23 -103.681144 0.000040 BFGS: 47 15:21:23 -103.681144 0.000007 BFGS: 48 15:21:23 -103.681144 0.000007 BFGS: 49 15:21:23 -103.681144 0.000007 BFGS: 50 15:21:23 -103.681144 0.000458 BFGS: 51 15:21:23 -103.681144 0.000877 BFGS: 52 15:21:23 -103.681144 0.001786 BFGS: 53 15:21:23 -103.681144 0.003286 BFGS: 54 15:21:23 -103.681144 0.006810 BFGS: 55 15:21:23 -103.681144 0.010520 BFGS: 56 15:21:23 -103.681142 0.009853 BFGS: 57 15:21:23 -103.681145 0.005946 BFGS: 58 15:21:23 -103.681147 0.002453 BFGS: 59 15:21:23 -103.681149 0.000889 BFGS: 60 15:21:23 -103.681151 0.004218 BFGS: 61 15:21:23 -103.681151 0.007568 BFGS: 62 15:21:23 -103.681152 0.007486 BFGS: 63 15:21:24 -103.681157 0.006537 BFGS: 64 15:21:24 -103.681163 0.005576 BFGS: 65 15:21:24 -103.681170 0.003081 BFGS: 66 15:21:24 -103.681178 0.002524 BFGS: 67 15:21:24 -103.681187 0.004284 BFGS: 68 15:21:24 -103.681199 0.008213 BFGS: 69 15:21:24 -103.681212 0.011962 BFGS: 70 15:21:24 -103.681229 0.015446 BFGS: 71 15:21:24 -103.681249 0.018651 BFGS: 72 15:21:24 -103.681272 0.021600 BFGS: 73 15:21:24 -103.681300 0.024325 BFGS: 74 15:21:24 -103.681332 0.026862 BFGS: 75 15:21:24 -103.681370 0.029245 BFGS: 76 15:21:24 -103.681413 0.031502 BFGS: 77 15:21:24 -103.681462 0.033659 BFGS: 78 15:21:24 -103.681517 0.035736 BFGS: 79 15:21:24 -103.681581 0.037750 BFGS: 80 15:21:25 -103.681652 0.039717 BFGS: 81 15:21:25 -103.681732 0.041647 BFGS: 82 15:21:25 -103.681823 0.043550 BFGS: 83 15:21:25 -103.681924 0.045435 BFGS: 84 15:21:25 -103.682039 0.047308 BFGS: 85 15:21:25 -103.682168 0.049175 BFGS: 86 15:21:25 -103.682313 0.051041 BFGS: 87 15:21:25 -103.682477 0.052912 BFGS: 88 15:21:25 -103.682662 0.054791 BFGS: 89 15:21:25 -103.682871 0.056685 BFGS: 90 15:21:25 -103.683107 0.058599 BFGS: 91 15:21:25 -103.683375 0.060541 BFGS: 92 15:21:25 -103.683678 0.062518 BFGS: 93 15:21:25 -103.684021 0.064537 BFGS: 94 15:21:25 -103.684410 0.066609 BFGS: 95 15:21:25 -103.684852 0.070156 BFGS: 96 15:21:25 -103.685352 0.075619 BFGS: 97 15:21:25 -103.685919 0.081219 BFGS: 98 15:21:26 -103.686561 0.086948 BFGS: 99 15:21:26 -103.687287 0.092800 BFGS: 100 15:21:26 -103.688108 0.098767 BFGS: 101 15:21:26 -103.689034 0.104844 BFGS: 102 15:21:26 -103.690078 0.111023 BFGS: 103 15:21:26 -103.691253 0.117299 BFGS: 104 15:21:26 -103.692573 0.123668 BFGS: 105 15:21:26 -103.694053 0.130124 BFGS: 106 15:21:26 -103.695709 0.136663 BFGS: 107 15:21:26 -103.697558 0.143280 BFGS: 108 15:21:26 -103.699618 0.149974 BFGS: 109 15:21:26 -103.701909 0.156740 BFGS: 110 15:21:26 -103.704450 0.163575 BFGS: 111 15:21:26 -103.707261 0.170478 BFGS: 112 15:21:26 -103.710364 0.177446 BFGS: 113 15:21:26 -103.713781 0.184477 BFGS: 114 15:21:27 -103.717532 0.191572 BFGS: 115 15:21:27 -103.721641 0.198728 BFGS: 116 15:21:27 -103.726127 0.205945 BFGS: 117 15:21:27 -103.731012 0.213225 BFGS: 118 15:21:27 -103.736314 0.220567 BFGS: 119 15:21:27 -103.742050 0.227974 BFGS: 120 15:21:27 -103.748236 0.235448 BFGS: 121 15:21:27 -103.754882 0.242991 BFGS: 122 15:21:27 -103.761996 0.250609 BFGS: 123 15:21:27 -103.769579 0.258306 BFGS: 124 15:21:27 -103.777626 0.266090 BFGS: 125 15:21:27 -103.786123 0.273968 BFGS: 126 15:21:27 -103.795046 0.281951 BFGS: 127 15:21:27 -103.804360 0.290051 BFGS: 128 15:21:27 -103.814011 0.298285 BFGS: 129 15:21:27 -103.823929 0.306671 BFGS: 130 15:21:28 -103.834020 0.315237 BFGS: 131 15:21:28 -103.844165 0.324047 BFGS: 132 15:21:28 -103.854251 0.333062 BFGS: 133 15:21:28 -103.864160 0.346562 BFGS: 134 15:21:28 -103.873751 0.375443 BFGS: 135 15:21:28 -103.882853 0.405691 BFGS: 136 15:21:28 -103.891267 0.436302 BFGS: 137 15:21:28 -103.898760 0.465464 BFGS: 138 15:21:28 -103.905074 0.489689 BFGS: 139 15:21:28 -103.909786 0.499971 BFGS: 140 15:21:28 -103.912840 0.487759 BFGS: 141 15:21:28 -103.917773 0.428165 BFGS: 142 15:21:28 -103.921105 0.435114 BFGS: 143 15:21:28 -103.922768 0.432610 BFGS: 144 15:21:29 -103.923598 0.427970 BFGS: 145 15:21:29 -103.924094 0.647624 BFGS: 146 15:21:29 -103.924204 0.654273 BFGS: 147 15:21:29 -103.924841 0.729826 BFGS: 148 15:21:29 -103.925638 0.766582 BFGS: 149 15:21:29 -103.928246 0.827321 BFGS: 150 15:21:29 -103.933622 0.854515 BFGS: 151 15:21:29 -103.942994 0.790418 BFGS: 152 15:21:29 -103.960496 0.504737 BFGS: 153 15:21:29 -103.974971 0.357532 BFGS: 154 15:21:29 -103.985449 0.306403 BFGS: 155 15:21:29 -103.992174 0.220663 BFGS: 156 15:21:29 -103.994136 0.049792 BFGS: 157 15:21:29 -103.994182 0.008526 BFGS: 158 15:21:30 -103.994186 0.000517 BFGS: 159 15:21:30 -103.994186 0.000057 BFGS: 160 15:21:30 -103.994186 0.000001 BFGS: 161 15:21:30 -103.994186 0.000002 BFGS: 162 15:21:30 -103.994186 0.000000 BFGS: 163 15:21:30 -103.994186 0.000000 BFGS: 164 15:21:30 -103.994186 0.000000 Minimization converged after 164 steps. Maximum force component: 7.091285761682878e-10 eV/Angstrom Maximum stress component: 4.01345419074037e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.91634081] [0.66666667 0.33333333 0.41634081] [0.66666667 0.33333333 0.08365919] [0.33333333 0.66666667 0.58365919] [0.33333333 0.66666667 0.08364542] [0.66666667 0.33333333 0.58364542] [0.66666667 0.33333333 0.91635458] [0.33333333 0.66666667 0.41635458]] cellpar = Cell([[2.5007864073221713, 5.597002208576616e-18, 1.2415350579415396e-15], [-1.2503932036610856, 2.165744558179822, 1.4361264888532516e-14], [1.1197179322089565e-14, 2.347469868778051e-13, 18.99413599405544]]) forces = [[ 4.89083214e-30 -3.91524653e-30 -2.46565197e-44] [-3.28795438e-30 1.70847121e-30 1.56080535e-31] [-1.43848004e-30 2.13558902e-31 7.63197739e-46] [-3.28795438e-31 -7.35876038e-49 -1.63233078e-46] [-4.18028488e-25 -8.76406486e-24 -7.09128576e-10] [-4.18042297e-25 -8.76405233e-24 -7.09128576e-10] [ 4.18030461e-25 8.76406144e-24 7.09128576e-10] [ 4.18046571e-25 8.76405404e-24 7.09128576e-10] [-1.48560417e-25 -3.11440409e-24 -2.51996666e-10] [-1.48545292e-25 -3.11440751e-24 -2.51996666e-10] [ 1.48561732e-25 3.11440181e-24 2.51996666e-10] [ 1.48550553e-25 3.11440751e-24 2.51996666e-10]] stress = [-4.01345419e-10 -4.01345419e-10 -1.27457241e-11 5.17620473e-24 2.15021838e-26 -7.59091809e-27] energy per atom = -8.557946146356874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0