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_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_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 14:29:18 -89.053112 1.2902 BFGS: 1 14:29:18 -89.099178 1.2011 BFGS: 2 14:29:18 -89.207310 0.9512 BFGS: 3 14:29:18 -89.289895 0.6892 BFGS: 4 14:29:18 -89.345715 0.4146 BFGS: 5 14:29:18 -89.373524 0.1268 BFGS: 6 14:29:18 -89.376663 0.0731 BFGS: 7 14:29:18 -89.376823 0.0732 BFGS: 8 14:29:18 -89.384226 0.0742 BFGS: 9 14:29:18 -89.391554 0.0751 BFGS: 10 14:29:18 -89.398884 0.0758 BFGS: 11 14:29:18 -89.406223 0.0764 BFGS: 12 14:29:18 -89.413565 0.0899 BFGS: 13 14:29:18 -89.420894 0.1033 BFGS: 14 14:29:19 -89.428195 0.1158 BFGS: 15 14:29:19 -89.435442 0.1275 BFGS: 16 14:29:19 -89.442609 0.1384 BFGS: 17 14:29:19 -89.449661 0.1485 BFGS: 18 14:29:19 -89.456560 0.1578 BFGS: 19 14:29:19 -89.463260 0.1663 BFGS: 20 14:29:19 -89.469709 0.1739 BFGS: 21 14:29:19 -89.475850 0.1805 BFGS: 22 14:29:19 -89.481619 0.1861 BFGS: 23 14:29:19 -89.486945 0.1904 BFGS: 24 14:29:19 -89.491750 0.1933 BFGS: 25 14:29:19 -89.495951 0.1943 BFGS: 26 14:29:19 -89.499462 0.1928 BFGS: 27 14:29:19 -89.502214 0.1878 BFGS: 28 14:29:19 -89.504180 0.1769 BFGS: 29 14:29:19 -89.505540 0.1533 BFGS: 30 14:29:19 -89.506672 0.1272 BFGS: 31 14:29:20 -89.509680 0.0266 BFGS: 32 14:29:20 -89.510257 0.0095 BFGS: 33 14:29:20 -89.510335 0.0059 BFGS: 34 14:29:20 -89.510342 0.0048 BFGS: 35 14:29:20 -89.510347 0.0032 BFGS: 36 14:29:20 -89.510351 0.0014 BFGS: 37 14:29:20 -89.510352 0.0011 BFGS: 38 14:29:20 -89.510352 0.0010 BFGS: 39 14:29:20 -89.510352 0.0010 BFGS: 40 14:29:20 -89.510352 0.0009 BFGS: 41 14:29:20 -89.510352 0.0008 BFGS: 42 14:29:20 -89.510353 0.0015 BFGS: 43 14:29:20 -89.510356 0.0026 BFGS: 44 14:29:20 -89.510362 0.0045 BFGS: 45 14:29:20 -89.510378 0.0076 BFGS: 46 14:29:20 -89.510423 0.0134 BFGS: 47 14:29:20 -89.510477 0.0177 BFGS: 48 14:29:20 -89.510538 0.0214 BFGS: 49 14:29:21 -89.510605 0.0249 BFGS: 50 14:29:21 -89.510673 0.0283 BFGS: 51 14:29:21 -89.510744 0.0318 BFGS: 52 14:29:21 -89.510816 0.0353 BFGS: 53 14:29:21 -89.510888 0.0388 BFGS: 54 14:29:21 -89.510960 0.0424 BFGS: 55 14:29:21 -89.511032 0.0461 BFGS: 56 14:29:21 -89.511104 0.0498 BFGS: 57 14:29:21 -89.511176 0.0537 BFGS: 58 14:29:21 -89.511248 0.0576 BFGS: 59 14:29:21 -89.511320 0.0616 BFGS: 60 14:29:21 -89.511392 0.0656 BFGS: 61 14:29:21 -89.511466 0.0698 BFGS: 62 14:29:21 -89.511541 0.0740 BFGS: 63 14:29:21 -89.511618 0.0782 BFGS: 64 14:29:21 -89.511699 0.0825 BFGS: 65 14:29:21 -89.511786 0.0868 BFGS: 66 14:29:22 -89.511881 0.0911 BFGS: 67 14:29:22 -89.511986 0.0953 BFGS: 68 14:29:22 -89.512106 0.0995 BFGS: 69 14:29:22 -89.512242 0.1036 BFGS: 70 14:29:22 -89.512398 0.1077 BFGS: 71 14:29:22 -89.512576 0.1116 BFGS: 72 14:29:22 -89.512772 0.1155 BFGS: 73 14:29:22 -89.512989 0.1194 BFGS: 74 14:29:22 -89.513226 0.1232 BFGS: 75 14:29:22 -89.513488 0.1270 BFGS: 76 14:29:22 -89.513765 0.1308 BFGS: 77 14:29:22 -89.514058 0.1347 BFGS: 78 14:29:22 -89.514385 0.1388 BFGS: 79 14:29:22 -89.514795 0.1429 BFGS: 80 14:29:22 -89.515326 0.1466 BFGS: 81 14:29:22 -89.515995 0.1495 BFGS: 82 14:29:22 -89.516806 0.1518 BFGS: 83 14:29:23 -89.517749 0.1535 BFGS: 84 14:29:23 -89.518833 0.1547 BFGS: 85 14:29:23 -89.520058 0.1554 BFGS: 86 14:29:23 -89.521422 0.1557 BFGS: 87 14:29:23 -89.522920 0.1557 BFGS: 88 14:29:23 -89.524555 0.1553 BFGS: 89 14:29:23 -89.526338 0.1547 BFGS: 90 14:29:23 -89.528267 0.1538 BFGS: 91 14:29:23 -89.530345 0.1527 BFGS: 92 14:29:23 -89.532574 0.1514 BFGS: 93 14:29:23 -89.534958 0.1499 BFGS: 94 14:29:23 -89.537506 0.1484 BFGS: 95 14:29:23 -89.540229 0.1466 BFGS: 96 14:29:23 -89.543139 0.1447 BFGS: 97 14:29:23 -89.546244 0.1427 BFGS: 98 14:29:23 -89.549559 0.1406 BFGS: 99 14:29:24 -89.553096 0.1383 BFGS: 100 14:29:24 -89.556865 0.1360 BFGS: 101 14:29:24 -89.560876 0.1336 BFGS: 102 14:29:24 -89.565142 0.1311 BFGS: 103 14:29:24 -89.569673 0.1287 BFGS: 104 14:29:24 -89.574481 0.1261 BFGS: 105 14:29:24 -89.579580 0.1236 BFGS: 106 14:29:24 -89.584983 0.1211 BFGS: 107 14:29:24 -89.590703 0.1186 BFGS: 108 14:29:24 -89.596747 0.1161 BFGS: 109 14:29:24 -89.603126 0.1137 BFGS: 110 14:29:24 -89.609845 0.1115 BFGS: 111 14:29:24 -89.616907 0.1094 BFGS: 112 14:29:24 -89.624307 0.1074 BFGS: 113 14:29:24 -89.632036 0.1058 BFGS: 114 14:29:24 -89.640076 0.1044 BFGS: 115 14:29:25 -89.648396 0.1034 BFGS: 116 14:29:25 -89.656949 0.1029 BFGS: 117 14:29:25 -89.665665 0.1030 BFGS: 118 14:29:25 -89.674423 0.1037 BFGS: 119 14:29:25 -89.683134 0.1053 BFGS: 120 14:29:25 -89.691644 0.1078 BFGS: 121 14:29:25 -89.699706 0.1113 BFGS: 122 14:29:25 -89.706908 0.1161 BFGS: 123 14:29:25 -89.712434 0.1224 BFGS: 124 14:29:25 -89.714786 0.1283 BFGS: 125 14:29:25 -89.715863 0.1233 BFGS: 126 14:29:25 -89.720158 0.0555 BFGS: 127 14:29:25 -89.721472 0.0138 BFGS: 128 14:29:25 -89.721601 0.0070 BFGS: 129 14:29:25 -89.721652 0.0018 BFGS: 130 14:29:25 -89.721655 0.0004 BFGS: 131 14:29:26 -89.721655 0.0001 BFGS: 132 14:29:26 -89.721655 0.0000 BFGS: 133 14:29:26 -89.721655 0.0000 BFGS: 134 14:29:26 -89.721655 0.0000 BFGS: 135 14:29:26 -89.721655 0.0000 Minimization converged after 135 steps. Maximum force component: 2.3570648427853617e-09 eV/Angstrom Maximum stress component: 1.6436057092091384e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.41017922e-30 1.80861522e-29 2.50000000e-01] [4.41589051e-29 8.44020434e-29 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 9.16241568e-01] [6.66666667e-01 3.33333333e-01 4.16241568e-01] [6.66666667e-01 3.33333333e-01 8.37584317e-02] [3.33333333e-01 6.66666667e-01 5.83758432e-01] [3.33333333e-01 6.66666667e-01 8.37152775e-02] [6.66666667e-01 3.33333333e-01 5.83715277e-01] [6.66666667e-01 3.33333333e-01 9.16284723e-01] [3.33333333e-01 6.66666667e-01 4.16284723e-01]] cellpar = Cell([[2.4174909608758175, -2.9413854449042894e-18, 1.1599847063740885e-16], [-1.2087454804379087, 2.0936085855377113, 1.2652598171121611e-14], [2.548968449983976e-15, 2.031400719401473e-13, 20.19864507944234]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.67472438e-30 -2.75260994e-30 -1.63912157e-44] [-3.17844018e-30 1.10104398e-30 6.53208449e-45] [-2.81449168e-25 -2.24301088e-23 -2.23027314e-09] [-2.81446188e-25 -2.24301118e-23 -2.23027314e-09] [ 2.81450638e-25 2.24301063e-23 2.23027314e-09] [ 2.81450956e-25 2.24301124e-23 2.23027314e-09] [-2.97446034e-25 -2.37052715e-23 -2.35706484e-09] [-2.97453345e-25 -2.37052655e-23 -2.35706484e-09] [ 2.97447703e-25 2.37052686e-23 2.35706484e-09] [ 2.97454298e-25 2.37052682e-23 2.35706484e-09]] stress = [ 1.64360571e-10 1.64360571e-10 1.30128030e-12 -1.66179659e-24 -1.92392561e-26 2.98341780e-26] energy per atom = -7.47680460247016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0