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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 -99.134977 14.3849 BFGS: 1 14:29:16 -100.571213 14.3860 BFGS: 2 14:29:16 -102.036758 15.0600 BFGS: 3 14:29:16 -103.305074 5.3047 BFGS: 4 14:29:17 -103.260315 5.0689 BFGS: 5 14:29:17 -103.355371 1.4811 BFGS: 6 14:29:17 -103.359044 0.9902 BFGS: 7 14:29:17 -103.361360 0.1250 BFGS: 8 14:29:17 -103.361904 0.1251 BFGS: 9 14:29:17 -103.373683 0.7609 BFGS: 10 14:29:17 -103.384983 1.2009 BFGS: 11 14:29:17 -103.396383 1.5266 BFGS: 12 14:29:17 -103.407954 1.7909 BFGS: 13 14:29:17 -103.419677 2.0180 BFGS: 14 14:29:17 -103.431520 2.2201 BFGS: 15 14:29:17 -103.443451 2.4034 BFGS: 16 14:29:17 -103.455440 2.5716 BFGS: 17 14:29:17 -103.467460 2.7268 BFGS: 18 14:29:17 -103.479482 2.8703 BFGS: 19 14:29:17 -103.491472 3.0031 BFGS: 20 14:29:17 -103.503394 3.1260 BFGS: 21 14:29:17 -103.515211 3.2392 BFGS: 22 14:29:17 -103.526879 3.3432 BFGS: 23 14:29:17 -103.538353 3.4380 BFGS: 24 14:29:17 -103.549586 3.5237 BFGS: 25 14:29:17 -103.560529 3.6000 BFGS: 26 14:29:17 -103.571130 3.6666 BFGS: 27 14:29:17 -103.581337 3.7229 BFGS: 28 14:29:18 -103.591101 3.7680 BFGS: 29 14:29:18 -103.600375 3.8006 BFGS: 30 14:29:18 -103.609117 3.8189 BFGS: 31 14:29:18 -103.617300 3.8200 BFGS: 32 14:29:18 -103.624911 3.7999 BFGS: 33 14:29:18 -103.631972 3.7522 BFGS: 34 14:29:18 -103.638552 3.6665 BFGS: 35 14:29:18 -103.644808 3.5246 BFGS: 36 14:29:18 -103.651042 3.2915 BFGS: 37 14:29:18 -103.657830 2.8872 BFGS: 38 14:29:18 -103.666320 2.0495 BFGS: 39 14:29:18 -103.674059 0.8658 BFGS: 40 14:29:18 -103.679107 0.0273 BFGS: 41 14:29:18 -103.680862 0.1152 BFGS: 42 14:29:18 -103.681026 0.0173 BFGS: 43 14:29:18 -103.681028 0.0009 BFGS: 44 14:29:18 -103.681028 0.0002 BFGS: 45 14:29:18 -103.681028 0.0002 BFGS: 46 14:29:18 -103.681028 0.0000 BFGS: 47 14:29:18 -103.681028 0.0000 BFGS: 48 14:29:19 -103.681028 0.0000 BFGS: 49 14:29:19 -103.681028 0.0000 BFGS: 50 14:29:19 -103.681028 0.0006 BFGS: 51 14:29:19 -103.681028 0.0012 BFGS: 52 14:29:19 -103.681028 0.0031 BFGS: 53 14:29:19 -103.681029 0.0048 BFGS: 54 14:29:19 -103.681030 0.0052 BFGS: 55 14:29:19 -103.681031 0.0067 BFGS: 56 14:29:19 -103.681033 0.0073 BFGS: 57 14:29:19 -103.681034 0.0080 BFGS: 58 14:29:19 -103.681035 0.0085 BFGS: 59 14:29:19 -103.681036 0.0086 BFGS: 60 14:29:19 -103.681037 0.0077 BFGS: 61 14:29:19 -103.681041 0.0018 BFGS: 62 14:29:19 -103.681041 0.0022 BFGS: 63 14:29:19 -103.681045 0.0035 BFGS: 64 14:29:19 -103.681048 0.0050 BFGS: 65 14:29:19 -103.681053 0.0067 BFGS: 66 14:29:19 -103.681058 0.0084 BFGS: 67 14:29:20 -103.681063 0.0103 BFGS: 68 14:29:20 -103.681069 0.0125 BFGS: 69 14:29:20 -103.681076 0.0149 BFGS: 70 14:29:20 -103.681083 0.0175 BFGS: 71 14:29:20 -103.681090 0.0203 BFGS: 72 14:29:20 -103.681099 0.0234 BFGS: 73 14:29:20 -103.681107 0.0267 BFGS: 74 14:29:20 -103.681116 0.0302 BFGS: 75 14:29:20 -103.681126 0.0339 BFGS: 76 14:29:20 -103.681136 0.0377 BFGS: 77 14:29:20 -103.681145 0.0415 BFGS: 78 14:29:20 -103.681154 0.0451 BFGS: 79 14:29:20 -103.681163 0.0485 BFGS: 80 14:29:20 -103.681171 0.0514 BFGS: 81 14:29:20 -103.681179 0.0543 BFGS: 82 14:29:20 -103.681194 0.0591 BFGS: 83 14:29:20 -103.681212 0.0643 BFGS: 84 14:29:20 -103.681235 0.0710 BFGS: 85 14:29:21 -103.681262 0.0780 BFGS: 86 14:29:21 -103.681296 0.0852 BFGS: 87 14:29:21 -103.681339 0.0925 BFGS: 88 14:29:21 -103.681391 0.1000 BFGS: 89 14:29:21 -103.681457 0.1077 BFGS: 90 14:29:21 -103.681538 0.1156 BFGS: 91 14:29:21 -103.681637 0.1237 BFGS: 92 14:29:21 -103.681758 0.1321 BFGS: 93 14:29:21 -103.681905 0.1406 BFGS: 94 14:29:21 -103.682083 0.1495 BFGS: 95 14:29:21 -103.682295 0.1585 BFGS: 96 14:29:21 -103.682548 0.1679 BFGS: 97 14:29:21 -103.682848 0.1775 BFGS: 98 14:29:21 -103.683201 0.1873 BFGS: 99 14:29:21 -103.683615 0.1974 BFGS: 100 14:29:21 -103.684097 0.2078 BFGS: 101 14:29:21 -103.684657 0.2185 BFGS: 102 14:29:21 -103.685303 0.2294 BFGS: 103 14:29:21 -103.686047 0.2406 BFGS: 104 14:29:22 -103.686897 0.2520 BFGS: 105 14:29:22 -103.687868 0.2637 BFGS: 106 14:29:22 -103.688969 0.2757 BFGS: 107 14:29:22 -103.690215 0.2880 BFGS: 108 14:29:22 -103.691620 0.3005 BFGS: 109 14:29:22 -103.693197 0.3133 BFGS: 110 14:29:22 -103.694961 0.3263 BFGS: 111 14:29:22 -103.696927 0.3397 BFGS: 112 14:29:22 -103.699112 0.3533 BFGS: 113 14:29:22 -103.701530 0.3672 BFGS: 114 14:29:22 -103.704197 0.3814 BFGS: 115 14:29:22 -103.707129 0.3960 BFGS: 116 14:29:22 -103.710340 0.4108 BFGS: 117 14:29:22 -103.713844 0.4260 BFGS: 118 14:29:22 -103.717654 0.4416 BFGS: 119 14:29:22 -103.721780 0.4575 BFGS: 120 14:29:22 -103.726230 0.4739 BFGS: 121 14:29:22 -103.731011 0.4908 BFGS: 122 14:29:23 -103.736123 0.5082 BFGS: 123 14:29:23 -103.741564 0.5262 BFGS: 124 14:29:23 -103.747325 0.5448 BFGS: 125 14:29:23 -103.753390 0.5642 BFGS: 126 14:29:23 -103.759734 0.5845 BFGS: 127 14:29:23 -103.766321 0.6058 BFGS: 128 14:29:23 -103.773104 0.6283 BFGS: 129 14:29:23 -103.780017 0.6521 BFGS: 130 14:29:23 -103.786941 0.6773 BFGS: 131 14:29:23 -103.793803 0.7052 BFGS: 132 14:29:23 -103.800478 0.7348 BFGS: 133 14:29:23 -103.806810 0.7661 BFGS: 134 14:29:23 -103.812597 0.7989 BFGS: 135 14:29:23 -103.817585 0.8330 BFGS: 136 14:29:23 -103.821445 0.8673 BFGS: 137 14:29:24 -103.823747 0.8992 BFGS: 138 14:29:24 -103.824306 0.9018 BFGS: 139 14:29:24 -103.824741 0.8741 BFGS: 140 14:29:24 -103.828930 0.6052 BFGS: 141 14:29:24 -103.835738 0.6066 BFGS: 142 14:29:24 -103.852164 0.5805 BFGS: 143 14:29:24 -103.877314 0.8295 BFGS: 144 14:29:24 -103.909334 1.1230 BFGS: 145 14:29:24 -103.941128 1.1053 BFGS: 146 14:29:24 -103.972018 0.7722 BFGS: 147 14:29:24 -103.992733 0.1330 BFGS: 148 14:29:24 -103.993730 0.0660 BFGS: 149 14:29:24 -103.994033 0.0946 BFGS: 150 14:29:24 -103.994065 0.0379 BFGS: 151 14:29:25 -103.994070 0.0025 BFGS: 152 14:29:25 -103.994071 0.0000 BFGS: 153 14:29:25 -103.994071 0.0000 BFGS: 154 14:29:25 -103.994071 0.0000 BFGS: 155 14:29:25 -103.994071 0.0000 Minimization converged after 155 steps. Maximum force component: 1.2941295099699674e-09 eV/Angstrom Maximum stress component: 8.344257541967389e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.77425019e-30 1.16558295e-29 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.16340348e-01] [6.66666667e-01 3.33333333e-01 4.16340348e-01] [6.66666667e-01 3.33333333e-01 8.36596517e-02] [3.33333333e-01 6.66666667e-01 5.83659652e-01] [3.33333333e-01 6.66666667e-01 8.36449821e-02] [6.66666667e-01 3.33333333e-01 5.83644982e-01] [6.66666667e-01 3.33333333e-01 9.16355018e-01] [3.33333333e-01 6.66666667e-01 4.16355018e-01]] cellpar = Cell([[2.500786365777979, 8.371178619896982e-18, 7.332475292479571e-16], [-1.2503931828889896, 2.165744522201496, 1.495616685453209e-14], [7.308722068778219e-15, 2.3470844167408653e-13, 18.994133615423934]]) forces = [[ 2.95915889e-30 -5.69490395e-31 -3.16153803e-45] [-3.28795433e-31 5.69490395e-31 3.93277844e-45] [ 1.64397716e-31 -2.84745197e-31 -1.96638922e-45] [-1.47957945e-30 2.84745197e-31 1.58076901e-45] [-4.97967982e-25 -1.59914164e-23 -1.29412951e-09] [-4.97966502e-25 -1.59914189e-23 -1.29412951e-09] [ 4.97971270e-25 1.59914175e-23 1.29412951e-09] [ 4.97965187e-25 1.59914166e-23 1.29412951e-09] [-2.95187928e-25 -9.47955377e-24 -7.67146961e-10] [-2.95189079e-25 -9.47955178e-24 -7.67146961e-10] [ 2.95189243e-25 9.47955149e-24 7.67146961e-10] [ 2.95191791e-25 9.47955164e-24 7.67146961e-10]] stress = [-8.34425754e-10 -8.34425754e-10 -5.48791588e-11 1.09944534e-23 -1.74256659e-25 1.74969476e-25] energy per atom = -8.557936504941592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0