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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 10:52:56 -99.134977 14.384938 BFGS: 1 10:52:57 -100.571213 14.386013 BFGS: 2 10:52:57 -102.036758 15.060021 BFGS: 3 10:52:57 -103.305074 5.304681 BFGS: 4 10:52:58 -103.260315 5.068930 BFGS: 5 10:52:58 -103.355371 1.481109 BFGS: 6 10:52:58 -103.359044 0.990185 BFGS: 7 10:52:59 -103.361360 0.124995 BFGS: 8 10:52:59 -103.361904 0.125106 BFGS: 9 10:53:00 -103.373683 0.760872 BFGS: 10 10:53:00 -103.384983 1.200935 BFGS: 11 10:53:00 -103.396383 1.526563 BFGS: 12 10:53:01 -103.407954 1.790912 BFGS: 13 10:53:01 -103.419677 2.018041 BFGS: 14 10:53:01 -103.431520 2.220072 BFGS: 15 10:53:01 -103.443451 2.403408 BFGS: 16 10:53:02 -103.455440 2.571598 BFGS: 17 10:53:02 -103.467460 2.726769 BFGS: 18 10:53:03 -103.479482 2.870302 BFGS: 19 10:53:03 -103.491472 3.003145 BFGS: 20 10:53:03 -103.503394 3.125965 BFGS: 21 10:53:04 -103.515211 3.239217 BFGS: 22 10:53:04 -103.526879 3.343189 BFGS: 23 10:53:04 -103.538353 3.438014 BFGS: 24 10:53:05 -103.549586 3.523674 BFGS: 25 10:53:05 -103.560529 3.599991 BFGS: 26 10:53:05 -103.571130 3.666599 BFGS: 27 10:53:06 -103.581337 3.722905 BFGS: 28 10:53:06 -103.591101 3.768017 BFGS: 29 10:53:07 -103.600375 3.800640 BFGS: 30 10:53:07 -103.609117 3.818894 BFGS: 31 10:53:07 -103.617300 3.820034 BFGS: 32 10:53:08 -103.624911 3.799944 BFGS: 33 10:53:08 -103.631972 3.752242 BFGS: 34 10:53:08 -103.638552 3.666523 BFGS: 35 10:53:09 -103.644808 3.524617 BFGS: 36 10:53:09 -103.651042 3.291462 BFGS: 37 10:53:10 -103.657830 2.887176 BFGS: 38 10:53:10 -103.666320 2.049474 BFGS: 39 10:53:10 -103.674059 0.865798 BFGS: 40 10:53:11 -103.679107 0.027328 BFGS: 41 10:53:11 -103.680862 0.115204 BFGS: 42 10:53:11 -103.681026 0.017254 BFGS: 43 10:53:12 -103.681028 0.000851 BFGS: 44 10:53:12 -103.681028 0.000187 BFGS: 45 10:53:12 -103.681028 0.000214 BFGS: 46 10:53:12 -103.681028 0.000050 BFGS: 47 10:53:13 -103.681028 0.000007 BFGS: 48 10:53:13 -103.681028 0.000007 BFGS: 49 10:53:13 -103.681028 0.000007 BFGS: 50 10:53:14 -103.681028 0.000596 BFGS: 51 10:53:14 -103.681028 0.001232 BFGS: 52 10:53:15 -103.681028 0.003105 BFGS: 53 10:53:15 -103.681029 0.004766 BFGS: 54 10:53:15 -103.681030 0.005155 BFGS: 55 10:53:16 -103.681031 0.006660 BFGS: 56 10:53:16 -103.681033 0.007323 BFGS: 57 10:53:16 -103.681034 0.007977 BFGS: 58 10:53:17 -103.681035 0.008520 BFGS: 59 10:53:17 -103.681036 0.008554 BFGS: 60 10:53:18 -103.681037 0.007712 BFGS: 61 10:53:18 -103.681041 0.001837 BFGS: 62 10:53:18 -103.681041 0.002162 BFGS: 63 10:53:19 -103.681045 0.003503 BFGS: 64 10:53:19 -103.681048 0.005024 BFGS: 65 10:53:19 -103.681053 0.006660 BFGS: 66 10:53:20 -103.681058 0.008412 BFGS: 67 10:53:20 -103.681063 0.010349 BFGS: 68 10:53:20 -103.681069 0.012491 BFGS: 69 10:53:21 -103.681076 0.014861 BFGS: 70 10:53:21 -103.681083 0.017465 BFGS: 71 10:53:21 -103.681090 0.020306 BFGS: 72 10:53:22 -103.681099 0.023384 BFGS: 73 10:53:22 -103.681107 0.026693 BFGS: 74 10:53:22 -103.681116 0.030223 BFGS: 75 10:53:23 -103.681126 0.033947 BFGS: 76 10:53:23 -103.681136 0.037720 BFGS: 77 10:53:23 -103.681145 0.041450 BFGS: 78 10:53:24 -103.681154 0.045097 BFGS: 79 10:53:24 -103.681163 0.048480 BFGS: 80 10:53:24 -103.681171 0.051423 BFGS: 81 10:53:25 -103.681179 0.054316 BFGS: 82 10:53:25 -103.681194 0.059061 BFGS: 83 10:53:25 -103.681212 0.064269 BFGS: 84 10:53:26 -103.681235 0.071005 BFGS: 85 10:53:26 -103.681262 0.077986 BFGS: 86 10:53:26 -103.681296 0.085153 BFGS: 87 10:53:27 -103.681339 0.092491 BFGS: 88 10:53:27 -103.681391 0.100005 BFGS: 89 10:53:27 -103.681457 0.107704 BFGS: 90 10:53:28 -103.681538 0.115603 BFGS: 91 10:53:28 -103.681637 0.123717 BFGS: 92 10:53:28 -103.681758 0.132057 BFGS: 93 10:53:29 -103.681905 0.140634 BFGS: 94 10:53:29 -103.682083 0.149457 BFGS: 95 10:53:29 -103.682295 0.158532 BFGS: 96 10:53:30 -103.682548 0.167863 BFGS: 97 10:53:30 -103.682848 0.177455 BFGS: 98 10:53:30 -103.683201 0.187310 BFGS: 99 10:53:31 -103.683615 0.197430 BFGS: 100 10:53:31 -103.684097 0.207815 BFGS: 101 10:53:31 -103.684657 0.218467 BFGS: 102 10:53:32 -103.685303 0.229385 BFGS: 103 10:53:32 -103.686047 0.240569 BFGS: 104 10:53:32 -103.686897 0.252020 BFGS: 105 10:53:33 -103.687868 0.263738 BFGS: 106 10:53:33 -103.688969 0.275722 BFGS: 107 10:53:34 -103.690215 0.287973 BFGS: 108 10:53:34 -103.691620 0.300493 BFGS: 109 10:53:34 -103.693197 0.313283 BFGS: 110 10:53:35 -103.694961 0.326346 BFGS: 111 10:53:35 -103.696927 0.339687 BFGS: 112 10:53:35 -103.699112 0.353309 BFGS: 113 10:53:36 -103.701530 0.367222 BFGS: 114 10:53:36 -103.704197 0.381433 BFGS: 115 10:53:36 -103.707129 0.395957 BFGS: 116 10:53:37 -103.710340 0.410806 BFGS: 117 10:53:37 -103.713844 0.426002 BFGS: 118 10:53:37 -103.717654 0.441566 BFGS: 119 10:53:38 -103.721780 0.457528 BFGS: 120 10:53:38 -103.726230 0.473922 BFGS: 121 10:53:38 -103.731011 0.490791 BFGS: 122 10:53:39 -103.736123 0.508187 BFGS: 123 10:53:39 -103.741564 0.526171 BFGS: 124 10:53:39 -103.747325 0.544820 BFGS: 125 10:53:40 -103.753390 0.564225 BFGS: 126 10:53:40 -103.759734 0.584501 BFGS: 127 10:53:40 -103.766321 0.605785 BFGS: 128 10:53:41 -103.773104 0.628254 BFGS: 129 10:53:41 -103.780017 0.652127 BFGS: 130 10:53:42 -103.786941 0.677342 BFGS: 131 10:53:42 -103.793803 0.705167 BFGS: 132 10:53:42 -103.800478 0.734773 BFGS: 133 10:53:43 -103.806810 0.766070 BFGS: 134 10:53:43 -103.812597 0.798904 BFGS: 135 10:53:44 -103.817585 0.832955 BFGS: 136 10:53:44 -103.821445 0.867344 BFGS: 137 10:53:44 -103.823747 0.899168 BFGS: 138 10:53:45 -103.824306 0.901848 BFGS: 139 10:53:45 -103.824741 0.874111 BFGS: 140 10:53:46 -103.828930 0.605230 BFGS: 141 10:53:46 -103.835738 0.606576 BFGS: 142 10:53:47 -103.852164 0.580534 BFGS: 143 10:53:47 -103.877314 0.829501 BFGS: 144 10:53:47 -103.909334 1.122991 BFGS: 145 10:53:48 -103.941128 1.105346 BFGS: 146 10:53:48 -103.972018 0.772203 BFGS: 147 10:53:49 -103.992733 0.133044 BFGS: 148 10:53:49 -103.993730 0.065952 BFGS: 149 10:53:50 -103.994033 0.094610 BFGS: 150 10:53:50 -103.994065 0.037897 BFGS: 151 10:53:50 -103.994070 0.002461 BFGS: 152 10:53:51 -103.994071 0.000017 BFGS: 153 10:53:51 -103.994071 0.000001 BFGS: 154 10:53:52 -103.994071 0.000001 BFGS: 155 10:53:52 -103.994071 0.000000 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