element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 17:44:12 30.323444 8.3648 BFGS: 1 17:44:12 24.483546 7.0322 BFGS: 2 17:44:12 20.051912 5.2338 BFGS: 3 17:44:12 17.174520 3.0098 BFGS: 4 17:44:12 15.759506 2.5887 BFGS: 5 17:44:12 15.227313 2.7440 BFGS: 6 17:44:12 14.773054 2.7400 BFGS: 7 17:44:12 14.354517 2.6769 BFGS: 8 17:44:12 13.972406 2.5929 BFGS: 9 17:44:12 13.622980 2.5045 BFGS: 10 17:44:12 13.299506 2.4182 BFGS: 11 17:44:12 12.995547 2.3362 BFGS: 12 17:44:12 12.706053 2.2588 BFGS: 13 17:44:12 12.427346 2.1860 BFGS: 14 17:44:12 12.156811 2.1174 BFGS: 15 17:44:12 11.892614 2.0526 BFGS: 16 17:44:12 11.633471 1.9912 BFGS: 17 17:44:12 11.378490 1.9329 BFGS: 18 17:44:12 11.127058 1.8775 BFGS: 19 17:44:12 10.878769 1.8246 BFGS: 20 17:44:12 10.633372 1.7740 BFGS: 21 17:44:12 10.390730 1.7257 BFGS: 22 17:44:12 10.150794 1.6793 BFGS: 23 17:44:12 9.913584 1.6348 BFGS: 24 17:44:12 9.679172 1.5920 BFGS: 25 17:44:12 9.447667 1.5508 BFGS: 26 17:44:12 9.219210 1.5111 BFGS: 27 17:44:12 8.993960 1.4727 BFGS: 28 17:44:12 8.772085 1.4357 BFGS: 29 17:44:12 8.553757 1.3998 BFGS: 30 17:44:12 8.339147 1.3652 BFGS: 31 17:44:12 8.128415 1.3315 BFGS: 32 17:44:12 7.921709 1.2989 BFGS: 33 17:44:13 7.719161 1.2673 BFGS: 34 17:44:13 7.520882 1.2365 BFGS: 35 17:44:13 7.326965 1.2066 BFGS: 36 17:44:13 7.137478 1.1775 BFGS: 37 17:44:13 6.952470 1.1491 BFGS: 38 17:44:13 6.771967 1.1215 BFGS: 39 17:44:13 6.595976 1.0946 BFGS: 40 17:44:13 6.424486 1.0684 BFGS: 41 17:44:13 6.257467 1.0428 BFGS: 42 17:44:13 6.094877 1.0179 BFGS: 43 17:44:13 5.936659 0.9935 BFGS: 44 17:44:13 5.782746 0.9697 BFGS: 45 17:44:13 5.633063 0.9464 BFGS: 46 17:44:13 5.487527 0.9237 BFGS: 47 17:44:13 5.346048 0.9015 BFGS: 48 17:44:13 5.208532 0.8798 BFGS: 49 17:44:13 5.074885 0.8586 BFGS: 50 17:44:13 4.945008 0.8379 BFGS: 51 17:44:13 4.818802 0.8177 BFGS: 52 17:44:13 4.696166 0.7979 BFGS: 53 17:44:13 4.577003 0.7785 BFGS: 54 17:44:13 4.461214 0.7596 BFGS: 55 17:44:13 4.348702 0.7411 BFGS: 56 17:44:13 4.239372 0.7230 BFGS: 57 17:44:13 4.133130 0.7053 BFGS: 58 17:44:13 4.029887 0.6880 BFGS: 59 17:44:13 3.929552 0.6712 BFGS: 60 17:44:13 3.832040 0.6546 BFGS: 61 17:44:13 3.737267 0.6385 BFGS: 62 17:44:13 3.645151 0.6227 BFGS: 63 17:44:13 3.555613 0.6073 BFGS: 64 17:44:13 3.468577 0.5923 BFGS: 65 17:44:13 3.383968 0.5776 BFGS: 66 17:44:13 3.301715 0.5632 BFGS: 67 17:44:13 3.221748 0.5491 BFGS: 68 17:44:13 3.144001 0.5354 BFGS: 69 17:44:13 3.068407 0.5220 BFGS: 70 17:44:13 2.994905 0.5089 BFGS: 71 17:44:13 2.923433 0.4962 BFGS: 72 17:44:13 2.853932 0.4837 BFGS: 73 17:44:13 2.786347 0.4715 BFGS: 74 17:44:13 2.720620 0.4596 BFGS: 75 17:44:14 2.656700 0.4480 BFGS: 76 17:44:14 2.594535 0.4367 BFGS: 77 17:44:14 2.534074 0.4256 BFGS: 78 17:44:14 2.475270 0.4148 BFGS: 79 17:44:14 2.418075 0.4043 BFGS: 80 17:44:14 2.362444 0.3940 BFGS: 81 17:44:14 2.308333 0.3840 BFGS: 82 17:44:14 2.255700 0.3742 BFGS: 83 17:44:14 2.204503 0.3647 BFGS: 84 17:44:14 2.154703 0.3554 BFGS: 85 17:44:14 2.106260 0.3463 BFGS: 86 17:44:14 2.059137 0.3375 BFGS: 87 17:44:14 2.013297 0.3288 BFGS: 88 17:44:14 1.968706 0.3204 BFGS: 89 17:44:14 1.925327 0.3122 BFGS: 90 17:44:14 1.883129 0.3042 BFGS: 91 17:44:14 1.842079 0.2964 BFGS: 92 17:44:14 1.802145 0.2888 BFGS: 93 17:44:14 1.763297 0.2814 BFGS: 94 17:44:14 1.725505 0.2741 BFGS: 95 17:44:14 1.688741 0.2671 BFGS: 96 17:44:14 1.652975 0.2602 BFGS: 97 17:44:14 1.618182 0.2535 BFGS: 98 17:44:14 1.584335 0.2470 BFGS: 99 17:44:14 1.551407 0.2406 BFGS: 100 17:44:14 1.519374 0.2344 BFGS: 101 17:44:14 1.488212 0.2284 BFGS: 102 17:44:14 1.457897 0.2225 BFGS: 103 17:44:14 1.428406 0.2168 BFGS: 104 17:44:14 1.399717 0.2112 BFGS: 105 17:44:14 1.371808 0.2058 BFGS: 106 17:44:14 1.344658 0.2005 BFGS: 107 17:44:14 1.318246 0.1953 BFGS: 108 17:44:14 1.292553 0.1903 BFGS: 109 17:44:14 1.267558 0.1854 BFGS: 110 17:44:14 1.243244 0.1806 BFGS: 111 17:44:14 1.219591 0.1760 BFGS: 112 17:44:14 1.196582 0.1715 BFGS: 113 17:44:14 1.174200 0.1671 BFGS: 114 17:44:15 1.152427 0.1628 BFGS: 115 17:44:15 1.131246 0.1586 BFGS: 116 17:44:15 1.110643 0.1545 BFGS: 117 17:44:15 1.090601 0.1506 BFGS: 118 17:44:15 1.071105 0.1467 BFGS: 119 17:44:15 1.052140 0.1430 BFGS: 120 17:44:15 1.033692 0.1393 BFGS: 121 17:44:15 1.015747 0.1357 BFGS: 122 17:44:15 0.998292 0.1323 BFGS: 123 17:44:15 0.981312 0.1289 BFGS: 124 17:44:15 0.964796 0.1256 BFGS: 125 17:44:15 0.948730 0.1224 BFGS: 126 17:44:15 0.933103 0.1193 BFGS: 127 17:44:15 0.917902 0.1163 BFGS: 128 17:44:15 0.903116 0.1133 BFGS: 129 17:44:15 0.888734 0.1104 BFGS: 130 17:44:15 0.874743 0.1077 BFGS: 131 17:44:15 0.861113 0.1051 BFGS: 132 17:44:15 0.847789 0.1030 BFGS: 133 17:44:15 0.834689 0.1015 BFGS: 134 17:44:15 0.821708 0.1008 BFGS: 135 17:44:15 0.808719 0.1011 BFGS: 136 17:44:15 0.795570 0.1023 BFGS: 137 17:44:15 0.782092 0.1046 BFGS: 138 17:44:15 0.768098 0.1080 BFGS: 139 17:44:15 0.753391 0.1126 BFGS: 140 17:44:15 0.737768 0.1183 BFGS: 141 17:44:15 0.721039 0.1251 BFGS: 142 17:44:15 0.703043 0.1329 BFGS: 143 17:44:15 0.683672 0.1414 BFGS: 144 17:44:15 0.662901 0.1501 BFGS: 145 17:44:15 0.640816 0.1583 BFGS: 146 17:44:15 0.617644 0.1653 BFGS: 147 17:44:15 0.593766 0.1699 BFGS: 148 17:44:15 0.569717 0.1710 BFGS: 149 17:44:15 0.546172 0.1678 BFGS: 150 17:44:15 0.523886 0.1588 BFGS: 151 17:44:15 0.503629 0.1429 BFGS: 152 17:44:15 0.486084 0.1405 BFGS: 153 17:44:15 0.471746 0.1614 BFGS: 154 17:44:15 0.460040 0.1051 BFGS: 155 17:44:15 0.449521 0.0977 BFGS: 156 17:44:15 0.439534 0.1038 BFGS: 157 17:44:15 0.429831 0.1022 BFGS: 158 17:44:15 0.420432 0.0947 BFGS: 159 17:44:15 0.411471 0.0981 BFGS: 160 17:44:16 0.403162 0.1184 BFGS: 161 17:44:16 0.395784 0.1338 BFGS: 162 17:44:16 0.389668 0.1437 BFGS: 163 17:44:16 0.385161 0.1468 BFGS: 164 17:44:16 0.382509 0.1395 BFGS: 165 17:44:16 0.381334 0.1207 BFGS: 166 17:44:16 0.379468 0.0853 BFGS: 167 17:44:16 0.377251 0.0255 BFGS: 168 17:44:16 0.377177 0.0124 BFGS: 169 17:44:16 0.377170 0.0082 BFGS: 170 17:44:16 0.377163 0.0004 BFGS: 171 17:44:16 0.377163 0.0000 BFGS: 172 17:44:16 0.377163 0.0000 BFGS: 173 17:44:16 0.377163 0.0000 BFGS: 174 17:44:16 0.377163 0.0000 Minimization converged after 174 steps. Maximum force component: 1.2272257284469866e-11 eV/Angstrom Maximum stress component: 1.3589587104836141e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.33975124e-02 9.33975124e-02 9.33975124e-02] [9.06602488e-01 9.06602488e-01 9.33975124e-02] [9.06602488e-01 9.33975124e-02 9.06602488e-01] [9.33975124e-02 9.06602488e-01 9.06602488e-01] [5.93397512e-01 5.93397512e-01 5.93397512e-01] [4.06602488e-01 4.06602488e-01 5.93397512e-01] [4.06602488e-01 5.93397512e-01 4.06602488e-01] [5.93397512e-01 4.06602488e-01 4.06602488e-01] [1.81538533e-01 2.56756098e-34 2.57843874e-34] [8.18461467e-01 1.54121902e-33 0.00000000e+00] [2.56952921e-34 1.81538533e-01 2.67306146e-34] [0.00000000e+00 8.18461467e-01 1.44112879e-33] [2.55585287e-34 2.90550159e-34 1.81538533e-01] [1.54039079e-33 0.00000000e+00 8.18461467e-01] [6.81538533e-01 5.00000000e-01 5.00000000e-01] [3.18461467e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.81538533e-01 5.00000000e-01] [5.00000000e-01 3.18461467e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.81538533e-01] [5.00000000e-01 5.00000000e-01 3.18461467e-01]] cellpar = Cell([[8.28570336679823, -8.117797662183988e-33, 7.900214014668456e-34], [-1.0357721115884114e-32, 8.28570336679823, -1.4864543761568652e-18], [-7.948655400927549e-34, -1.486454376156862e-18, 8.28570336679823]]) forces = [[-5.59561656e-13 -5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 -5.59561656e-13 5.59561656e-13] [-5.59561656e-13 5.59561656e-13 5.59561656e-13] [-5.59561656e-13 -5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 -5.59561656e-13 5.59561656e-13] [-5.59561656e-13 5.59561656e-13 5.59561656e-13] [-1.22722573e-11 -3.57452127e-31 3.40430597e-31] [ 1.22722573e-11 -4.76602836e-31 3.40430597e-31] [ 3.40430597e-31 -1.22722573e-11 2.06546952e-30] [-2.04258358e-31 1.22722573e-11 -2.81441683e-30] [-4.34049011e-31 2.52505083e-30 -1.22722573e-11] [-6.12775074e-31 -1.86121116e-30 1.22722573e-11] [-1.22722573e-11 -4.08516716e-31 2.72344477e-31] [ 1.22722573e-11 -5.44688955e-31 2.72344477e-31] [ 2.72344477e-31 -1.22722573e-11 1.92929728e-30] [ 3.40430597e-31 1.22722573e-11 -2.74633072e-30] [-5.44688955e-31 2.54207236e-30 -1.22722573e-11] [-5.44688955e-31 -1.92929728e-30 1.22722573e-11]] stress = [ 1.35895871e-13 1.35895871e-13 1.35895871e-13 -4.03383307e-33 -2.39386929e-34 7.75147522e-53] energy per atom = 0.01885816860786389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0