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 14:29:16 -99.135098 14.3849 BFGS: 1 14:29:16 -100.571331 14.3860 BFGS: 2 14:29:16 -102.036874 15.0600 BFGS: 3 14:29:16 -103.305188 5.3047 BFGS: 4 14:29:16 -103.260431 5.0689 BFGS: 5 14:29:16 -103.355487 1.4812 BFGS: 6 14:29:16 -103.359160 0.9903 BFGS: 7 14:29:16 -103.361476 0.1250 BFGS: 8 14:29:16 -103.362020 0.1251 BFGS: 9 14:29:16 -103.373801 0.7607 BFGS: 10 14:29:16 -103.385103 1.2006 BFGS: 11 14:29:16 -103.396506 1.5263 BFGS: 12 14:29:16 -103.408079 1.7906 BFGS: 13 14:29:16 -103.419805 2.0178 BFGS: 14 14:29:16 -103.431650 2.2198 BFGS: 15 14:29:16 -103.443582 2.4032 BFGS: 16 14:29:16 -103.455573 2.5714 BFGS: 17 14:29:16 -103.467595 2.7266 BFGS: 18 14:29:16 -103.479617 2.8702 BFGS: 19 14:29:16 -103.491608 3.0031 BFGS: 20 14:29:16 -103.503531 3.1260 BFGS: 21 14:29:16 -103.515348 3.2393 BFGS: 22 14:29:17 -103.527017 3.3433 BFGS: 23 14:29:17 -103.538491 3.4382 BFGS: 24 14:29:17 -103.549724 3.5239 BFGS: 25 14:29:17 -103.560666 3.6003 BFGS: 26 14:29:17 -103.571266 3.6669 BFGS: 27 14:29:17 -103.581472 3.7233 BFGS: 28 14:29:17 -103.591234 3.7685 BFGS: 29 14:29:17 -103.600505 3.8012 BFGS: 30 14:29:17 -103.609245 3.8196 BFGS: 31 14:29:17 -103.617424 3.8209 BFGS: 32 14:29:17 -103.625031 3.8009 BFGS: 33 14:29:17 -103.632087 3.7534 BFGS: 34 14:29:17 -103.638662 3.6679 BFGS: 35 14:29:17 -103.644912 3.5263 BFGS: 36 14:29:17 -103.651141 3.2936 BFGS: 37 14:29:17 -103.657925 2.8898 BFGS: 38 14:29:17 -103.666415 2.0531 BFGS: 39 14:29:17 -103.674168 0.8677 BFGS: 40 14:29:18 -103.679219 0.0274 BFGS: 41 14:29:18 -103.680976 0.1148 BFGS: 42 14:29:18 -103.681142 0.0171 BFGS: 43 14:29:18 -103.681144 0.0008 BFGS: 44 14:29:18 -103.681144 0.0001 BFGS: 45 14:29:18 -103.681144 0.0001 BFGS: 46 14:29:18 -103.681144 0.0000 BFGS: 47 14:29:18 -103.681144 0.0000 BFGS: 48 14:29:18 -103.681144 0.0000 BFGS: 49 14:29:18 -103.681144 0.0000 BFGS: 50 14:29:18 -103.681144 0.0005 BFGS: 51 14:29:18 -103.681144 0.0009 BFGS: 52 14:29:18 -103.681144 0.0018 BFGS: 53 14:29:18 -103.681144 0.0033 BFGS: 54 14:29:18 -103.681144 0.0068 BFGS: 55 14:29:18 -103.681144 0.0105 BFGS: 56 14:29:18 -103.681142 0.0099 BFGS: 57 14:29:19 -103.681145 0.0059 BFGS: 58 14:29:19 -103.681147 0.0025 BFGS: 59 14:29:19 -103.681149 0.0009 BFGS: 60 14:29:19 -103.681151 0.0042 BFGS: 61 14:29:19 -103.681151 0.0076 BFGS: 62 14:29:19 -103.681152 0.0075 BFGS: 63 14:29:19 -103.681157 0.0065 BFGS: 64 14:29:19 -103.681163 0.0056 BFGS: 65 14:29:19 -103.681170 0.0031 BFGS: 66 14:29:19 -103.681178 0.0025 BFGS: 67 14:29:19 -103.681187 0.0043 BFGS: 68 14:29:19 -103.681199 0.0082 BFGS: 69 14:29:19 -103.681212 0.0120 BFGS: 70 14:29:19 -103.681229 0.0154 BFGS: 71 14:29:19 -103.681249 0.0187 BFGS: 72 14:29:19 -103.681272 0.0216 BFGS: 73 14:29:19 -103.681300 0.0243 BFGS: 74 14:29:20 -103.681332 0.0269 BFGS: 75 14:29:20 -103.681370 0.0292 BFGS: 76 14:29:20 -103.681413 0.0315 BFGS: 77 14:29:20 -103.681462 0.0337 BFGS: 78 14:29:20 -103.681517 0.0357 BFGS: 79 14:29:20 -103.681581 0.0378 BFGS: 80 14:29:20 -103.681652 0.0397 BFGS: 81 14:29:20 -103.681732 0.0416 BFGS: 82 14:29:20 -103.681823 0.0436 BFGS: 83 14:29:20 -103.681924 0.0454 BFGS: 84 14:29:20 -103.682039 0.0473 BFGS: 85 14:29:20 -103.682168 0.0492 BFGS: 86 14:29:20 -103.682313 0.0510 BFGS: 87 14:29:20 -103.682477 0.0529 BFGS: 88 14:29:20 -103.682662 0.0548 BFGS: 89 14:29:20 -103.682871 0.0567 BFGS: 90 14:29:20 -103.683107 0.0586 BFGS: 91 14:29:21 -103.683375 0.0605 BFGS: 92 14:29:21 -103.683678 0.0625 BFGS: 93 14:29:21 -103.684021 0.0645 BFGS: 94 14:29:21 -103.684410 0.0666 BFGS: 95 14:29:21 -103.684852 0.0702 BFGS: 96 14:29:21 -103.685352 0.0756 BFGS: 97 14:29:21 -103.685919 0.0812 BFGS: 98 14:29:21 -103.686561 0.0869 BFGS: 99 14:29:21 -103.687287 0.0928 BFGS: 100 14:29:21 -103.688108 0.0988 BFGS: 101 14:29:21 -103.689034 0.1048 BFGS: 102 14:29:21 -103.690078 0.1110 BFGS: 103 14:29:21 -103.691253 0.1173 BFGS: 104 14:29:21 -103.692573 0.1237 BFGS: 105 14:29:21 -103.694053 0.1301 BFGS: 106 14:29:21 -103.695709 0.1367 BFGS: 107 14:29:21 -103.697558 0.1433 BFGS: 108 14:29:22 -103.699618 0.1500 BFGS: 109 14:29:22 -103.701909 0.1567 BFGS: 110 14:29:22 -103.704450 0.1636 BFGS: 111 14:29:22 -103.707261 0.1705 BFGS: 112 14:29:22 -103.710364 0.1774 BFGS: 113 14:29:22 -103.713781 0.1845 BFGS: 114 14:29:22 -103.717532 0.1916 BFGS: 115 14:29:22 -103.721641 0.1987 BFGS: 116 14:29:22 -103.726127 0.2059 BFGS: 117 14:29:22 -103.731012 0.2132 BFGS: 118 14:29:22 -103.736314 0.2206 BFGS: 119 14:29:22 -103.742050 0.2280 BFGS: 120 14:29:22 -103.748236 0.2354 BFGS: 121 14:29:22 -103.754882 0.2430 BFGS: 122 14:29:22 -103.761996 0.2506 BFGS: 123 14:29:22 -103.769579 0.2583 BFGS: 124 14:29:23 -103.777626 0.2661 BFGS: 125 14:29:23 -103.786123 0.2740 BFGS: 126 14:29:23 -103.795046 0.2820 BFGS: 127 14:29:23 -103.804360 0.2901 BFGS: 128 14:29:23 -103.814011 0.2983 BFGS: 129 14:29:23 -103.823929 0.3067 BFGS: 130 14:29:23 -103.834020 0.3152 BFGS: 131 14:29:23 -103.844165 0.3240 BFGS: 132 14:29:23 -103.854251 0.3331 BFGS: 133 14:29:23 -103.864160 0.3466 BFGS: 134 14:29:23 -103.873751 0.3754 BFGS: 135 14:29:23 -103.882853 0.4057 BFGS: 136 14:29:23 -103.891267 0.4363 BFGS: 137 14:29:23 -103.898760 0.4655 BFGS: 138 14:29:24 -103.905074 0.4897 BFGS: 139 14:29:24 -103.909786 0.5000 BFGS: 140 14:29:24 -103.912840 0.4878 BFGS: 141 14:29:24 -103.917773 0.4282 BFGS: 142 14:29:24 -103.921105 0.4351 BFGS: 143 14:29:24 -103.922768 0.4326 BFGS: 144 14:29:24 -103.923598 0.4280 BFGS: 145 14:29:24 -103.924094 0.6476 BFGS: 146 14:29:24 -103.924204 0.6543 BFGS: 147 14:29:24 -103.924841 0.7298 BFGS: 148 14:29:24 -103.925638 0.7666 BFGS: 149 14:29:24 -103.928246 0.8273 BFGS: 150 14:29:24 -103.933622 0.8545 BFGS: 151 14:29:25 -103.942994 0.7904 BFGS: 152 14:29:25 -103.960496 0.5047 BFGS: 153 14:29:25 -103.974971 0.3575 BFGS: 154 14:29:25 -103.985449 0.3064 BFGS: 155 14:29:25 -103.992174 0.2207 BFGS: 156 14:29:25 -103.994136 0.0498 BFGS: 157 14:29:25 -103.994182 0.0085 BFGS: 158 14:29:25 -103.994186 0.0005 BFGS: 159 14:29:25 -103.994186 0.0001 BFGS: 160 14:29:25 -103.994186 0.0000 BFGS: 161 14:29:25 -103.994186 0.0000 BFGS: 162 14:29:25 -103.994186 0.0000 BFGS: 163 14:29:25 -103.994186 0.0000 BFGS: 164 14:29:25 -103.994186 0.0000 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