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 17:44:10 -99.135098 14.384912 BFGS: 1 17:44:10 -100.571331 14.385989 BFGS: 2 17:44:10 -102.036874 15.059993 BFGS: 3 17:44:11 -103.305188 5.304729 BFGS: 4 17:44:11 -103.260431 5.068863 BFGS: 5 17:44:11 -103.355487 1.481165 BFGS: 6 17:44:12 -103.359160 0.990285 BFGS: 7 17:44:12 -103.361476 0.124995 BFGS: 8 17:44:12 -103.362020 0.125106 BFGS: 9 17:44:13 -103.373801 0.760650 BFGS: 10 17:44:13 -103.385103 1.200649 BFGS: 11 17:44:13 -103.396506 1.526264 BFGS: 12 17:44:14 -103.408079 1.790622 BFGS: 13 17:44:14 -103.419805 2.017773 BFGS: 14 17:44:14 -103.431650 2.219835 BFGS: 15 17:44:14 -103.443582 2.403207 BFGS: 16 17:44:15 -103.455573 2.571435 BFGS: 17 17:44:15 -103.467595 2.726645 BFGS: 18 17:44:16 -103.479617 2.870219 BFGS: 19 17:44:16 -103.491608 3.003104 BFGS: 20 17:44:17 -103.503531 3.125967 BFGS: 21 17:44:17 -103.515348 3.239264 BFGS: 22 17:44:17 -103.527017 3.343284 BFGS: 23 17:44:17 -103.538491 3.438161 BFGS: 24 17:44:18 -103.549724 3.523877 BFGS: 25 17:44:18 -103.560666 3.600255 BFGS: 26 17:44:18 -103.571266 3.666931 BFGS: 27 17:44:19 -103.581472 3.723313 BFGS: 28 17:44:19 -103.591234 3.768511 BFGS: 29 17:44:19 -103.600505 3.801232 BFGS: 30 17:44:19 -103.609245 3.819600 BFGS: 31 17:44:20 -103.617424 3.820873 BFGS: 32 17:44:20 -103.625031 3.800942 BFGS: 33 17:44:20 -103.632087 3.753432 BFGS: 34 17:44:20 -103.638662 3.667949 BFGS: 35 17:44:21 -103.644912 3.526340 BFGS: 36 17:44:21 -103.651141 3.293567 BFGS: 37 17:44:21 -103.657925 2.889809 BFGS: 38 17:44:22 -103.666415 2.053102 BFGS: 39 17:44:22 -103.674168 0.867745 BFGS: 40 17:44:22 -103.679219 0.027379 BFGS: 41 17:44:23 -103.680976 0.114750 BFGS: 42 17:44:23 -103.681142 0.017113 BFGS: 43 17:44:23 -103.681144 0.000798 BFGS: 44 17:44:23 -103.681144 0.000067 BFGS: 45 17:44:23 -103.681144 0.000095 BFGS: 46 17:44:24 -103.681144 0.000040 BFGS: 47 17:44:24 -103.681144 0.000007 BFGS: 48 17:44:24 -103.681144 0.000007 BFGS: 49 17:44:25 -103.681144 0.000007 BFGS: 50 17:44:25 -103.681144 0.000458 BFGS: 51 17:44:25 -103.681144 0.000877 BFGS: 52 17:44:25 -103.681144 0.001786 BFGS: 53 17:44:26 -103.681144 0.003286 BFGS: 54 17:44:26 -103.681144 0.006810 BFGS: 55 17:44:26 -103.681144 0.010520 BFGS: 56 17:44:27 -103.681142 0.009853 BFGS: 57 17:44:27 -103.681145 0.005946 BFGS: 58 17:44:27 -103.681147 0.002453 BFGS: 59 17:44:27 -103.681149 0.000889 BFGS: 60 17:44:28 -103.681151 0.004220 BFGS: 61 17:44:28 -103.681151 0.007568 BFGS: 62 17:44:28 -103.681152 0.007488 BFGS: 63 17:44:29 -103.681157 0.006551 BFGS: 64 17:44:29 -103.681163 0.005600 BFGS: 65 17:44:29 -103.681170 0.003125 BFGS: 66 17:44:30 -103.681178 0.002531 BFGS: 67 17:44:30 -103.681187 0.004281 BFGS: 68 17:44:30 -103.681199 0.008252 BFGS: 69 17:44:31 -103.681212 0.012039 BFGS: 70 17:44:31 -103.681229 0.015553 BFGS: 71 17:44:31 -103.681249 0.018787 BFGS: 72 17:44:31 -103.681272 0.021769 BFGS: 73 17:44:32 -103.681300 0.024540 BFGS: 74 17:44:32 -103.681332 0.027143 BFGS: 75 17:44:32 -103.681368 0.029617 BFGS: 76 17:44:33 -103.681410 0.031997 BFGS: 77 17:44:33 -103.681457 0.034312 BFGS: 78 17:44:33 -103.681509 0.036586 BFGS: 79 17:44:33 -103.681569 0.038841 BFGS: 80 17:44:34 -103.681635 0.041093 BFGS: 81 17:44:34 -103.681709 0.043355 BFGS: 82 17:44:34 -103.681791 0.045638 BFGS: 83 17:44:35 -103.681882 0.047949 BFGS: 84 17:44:35 -103.681984 0.050295 BFGS: 85 17:44:35 -103.682097 0.052678 BFGS: 86 17:44:35 -103.682223 0.055100 BFGS: 87 17:44:36 -103.682365 0.057562 BFGS: 88 17:44:36 -103.682524 0.060063 BFGS: 89 17:44:36 -103.682702 0.062605 BFGS: 90 17:44:36 -103.682903 0.065188 BFGS: 91 17:44:37 -103.683131 0.067814 BFGS: 92 17:44:37 -103.683389 0.070486 BFGS: 93 17:44:37 -103.683681 0.073209 BFGS: 94 17:44:37 -103.684013 0.075990 BFGS: 95 17:44:38 -103.684392 0.078836 BFGS: 96 17:44:38 -103.684823 0.081756 BFGS: 97 17:44:38 -103.685314 0.084759 BFGS: 98 17:44:38 -103.685873 0.090095 BFGS: 99 17:44:39 -103.686510 0.095924 BFGS: 100 17:44:39 -103.687234 0.101839 BFGS: 101 17:44:39 -103.688057 0.107833 BFGS: 102 17:44:40 -103.688991 0.113898 BFGS: 103 17:44:40 -103.690050 0.120026 BFGS: 104 17:44:40 -103.691247 0.126213 BFGS: 105 17:44:40 -103.692598 0.132451 BFGS: 106 17:44:41 -103.694119 0.138736 BFGS: 107 17:44:41 -103.695829 0.145063 BFGS: 108 17:44:41 -103.697746 0.151428 BFGS: 109 17:44:42 -103.699889 0.157827 BFGS: 110 17:44:42 -103.702281 0.164257 BFGS: 111 17:44:42 -103.704941 0.170715 BFGS: 112 17:44:42 -103.707893 0.177198 BFGS: 113 17:44:42 -103.711159 0.183705 BFGS: 114 17:44:43 -103.714764 0.190234 BFGS: 115 17:44:43 -103.718729 0.196786 BFGS: 116 17:44:43 -103.723078 0.203361 BFGS: 117 17:44:43 -103.727832 0.209959 BFGS: 118 17:44:44 -103.733014 0.216583 BFGS: 119 17:44:44 -103.738642 0.223237 BFGS: 120 17:44:44 -103.744733 0.229925 BFGS: 121 17:44:44 -103.751298 0.236655 BFGS: 122 17:44:45 -103.758348 0.243435 BFGS: 123 17:44:45 -103.765883 0.250276 BFGS: 124 17:44:45 -103.773900 0.257191 BFGS: 125 17:44:45 -103.782384 0.264199 BFGS: 126 17:44:46 -103.791311 0.271320 BFGS: 127 17:44:46 -103.800642 0.278581 BFGS: 128 17:44:46 -103.810320 0.286015 BFGS: 129 17:44:46 -103.820268 0.293662 BFGS: 130 17:44:46 -103.830385 0.307649 BFGS: 131 17:44:47 -103.840535 0.333314 BFGS: 132 17:44:47 -103.850596 0.362020 BFGS: 133 17:44:47 -103.860460 0.392559 BFGS: 134 17:44:47 -103.870013 0.424220 BFGS: 135 17:44:48 -103.879130 0.455915 BFGS: 136 17:44:48 -103.887679 0.486121 BFGS: 137 17:44:48 -103.895531 0.512837 BFGS: 138 17:44:48 -103.902581 0.534004 BFGS: 139 17:44:48 -103.908785 0.550783 BFGS: 140 17:44:49 -103.913579 0.580962 BFGS: 141 17:44:49 -103.917701 0.620534 BFGS: 142 17:44:49 -103.923564 0.420981 BFGS: 143 17:44:49 -103.926758 0.423667 BFGS: 144 17:44:49 -103.928216 0.418650 BFGS: 145 17:44:50 -103.929109 0.511754 BFGS: 146 17:44:50 -103.929530 0.603323 BFGS: 147 17:44:50 -103.930050 0.849723 BFGS: 148 17:44:50 -103.930270 0.888103 BFGS: 149 17:44:50 -103.931638 1.042506 BFGS: 150 17:44:51 -103.934287 1.191482 BFGS: 151 17:44:51 -103.940869 1.334871 BFGS: 152 17:44:51 -103.952288 1.295814 BFGS: 153 17:44:51 -103.969713 0.940302 BFGS: 154 17:44:52 -103.981494 0.740214 BFGS: 155 17:44:52 -103.989798 0.572900 BFGS: 156 17:44:52 -103.993879 0.246841 BFGS: 157 17:44:52 -103.994159 0.030766 BFGS: 158 17:44:52 -103.994185 0.006022 BFGS: 159 17:44:52 -103.994186 0.000521 BFGS: 160 17:44:53 -103.994186 0.000051 BFGS: 161 17:44:53 -103.994186 0.000055 BFGS: 162 17:44:53 -103.994186 0.000006 BFGS: 163 17:44:53 -103.994186 0.000000 BFGS: 164 17:44:53 -103.994186 0.000000 Minimization converged after 164 steps. Maximum force component: 6.352127634206982e-10 eV/Angstrom Maximum stress component: 7.902526940008448e-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([[2.50078640732666, 3.441317292292245e-18, 4.172154703209222e-16], [-1.25039320366333, 2.1657445581837123, 1.5371358772915004e-14], [5.1883635423639676e-15, 2.4155124692286856e-13, 18.994135996778102]]) forces = [[ 1.72617605e-30 -1.85084381e-30 -1.30266443e-44] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.97277263e-30 1.13898081e-30 7.86449268e-45] [ 4.60313613e-30 -3.41694243e-30 3.12161069e-31] [-1.60541500e-25 -7.47419155e-24 -5.87725700e-10] [-1.60538212e-25 -7.47419497e-24 -5.87725700e-10] [ 1.60540842e-25 7.47419269e-24 5.87725700e-10] [ 1.60539527e-25 7.47419269e-24 5.87725700e-10] [-1.73520113e-25 -8.07809500e-24 -6.35212763e-10] [-1.73516168e-25 -8.07809500e-24 -6.35212763e-10] [ 1.73512222e-25 8.07809956e-24 6.35212763e-10] [ 1.73512880e-25 8.07809159e-24 6.35212763e-10]] stress = [ 7.90252694e-10 7.90252694e-10 2.95398366e-11 -1.03441287e-23 -7.89983028e-26 -3.77870476e-25] energy per atom = -8.557946146357018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0