element(s): ['Cd', 'Te', 'Zn'] AFLOW prototype label: AB2C_tI16_122_b_d_a Parameter names: ['a', 'c/a', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3869', '1.9785655', '0.77600184'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cd', 'Te', 'Zn'] representative atom coordinates = [[0. 0. 0.5 ] [0.77600184 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[6.3869, 0, 0], [0, 6.3869, 0], [0, 0, 12.6369]] ========================================= Step Time Energy fmax BFGS: 0 12:56:05 -33.359348 2.617985 BFGS: 1 12:56:05 -33.702938 2.607537 BFGS: 2 12:56:05 -34.154265 2.583405 BFGS: 3 12:56:05 -34.596052 2.564087 BFGS: 4 12:56:05 -35.026909 2.535622 BFGS: 5 12:56:06 -35.445094 2.504261 BFGS: 6 12:56:06 -35.848543 2.463549 BFGS: 7 12:56:06 -36.236329 2.418419 BFGS: 8 12:56:06 -36.608023 2.364982 BFGS: 9 12:56:06 -36.963598 2.306616 BFGS: 10 12:56:06 -37.303198 2.241601 BFGS: 11 12:56:06 -37.626531 2.173278 BFGS: 12 12:56:06 -37.934263 2.097832 BFGS: 13 12:56:06 -38.227089 2.017915 BFGS: 14 12:56:06 -38.506079 1.934941 BFGS: 15 12:56:06 -38.772471 1.850314 BFGS: 16 12:56:06 -39.027257 1.758336 BFGS: 17 12:56:06 -39.271901 1.670550 BFGS: 18 12:56:06 -39.507290 1.571375 BFGS: 19 12:56:06 -39.733940 1.468803 BFGS: 20 12:56:06 -39.952543 1.363654 BFGS: 21 12:56:06 -40.163580 1.254326 BFGS: 22 12:56:06 -40.367221 1.141421 BFGS: 23 12:56:07 -40.563375 1.024690 BFGS: 24 12:56:07 -40.752206 1.028860 BFGS: 25 12:56:07 -40.932265 1.041913 BFGS: 26 12:56:07 -41.102426 1.037114 BFGS: 27 12:56:07 -41.260981 1.011324 BFGS: 28 12:56:07 -41.405640 0.960453 BFGS: 29 12:56:07 -41.533383 0.878778 BFGS: 30 12:56:07 -41.640468 0.754151 BFGS: 31 12:56:07 -41.720644 0.577952 BFGS: 32 12:56:07 -41.765401 0.303464 BFGS: 33 12:56:07 -41.777038 0.261206 BFGS: 34 12:56:07 -41.797928 0.050726 BFGS: 35 12:56:07 -41.798669 0.016233 BFGS: 36 12:56:07 -41.798705 0.004482 BFGS: 37 12:56:07 -41.798706 0.005955 BFGS: 38 12:56:07 -41.798708 0.006916 BFGS: 39 12:56:08 -41.798714 0.010055 BFGS: 40 12:56:08 -41.798735 0.017719 BFGS: 41 12:56:08 -41.798926 0.061181 BFGS: 42 12:56:08 -41.800959 0.124894 BFGS: 43 12:56:08 -41.806536 0.177288 BFGS: 44 12:56:08 -41.815322 0.218601 BFGS: 45 12:56:08 -41.827086 0.253546 BFGS: 46 12:56:08 -41.841681 0.284892 BFGS: 47 12:56:08 -41.859044 0.314329 BFGS: 48 12:56:08 -41.879183 0.342874 BFGS: 49 12:56:08 -41.902169 0.371483 BFGS: 50 12:56:08 -41.928005 0.400275 BFGS: 51 12:56:08 -41.956765 0.429577 BFGS: 52 12:56:08 -41.988526 0.459554 BFGS: 53 12:56:08 -42.023367 0.490295 BFGS: 54 12:56:09 -42.061367 0.521836 BFGS: 55 12:56:09 -42.102604 0.554185 BFGS: 56 12:56:09 -42.147163 0.587802 BFGS: 57 12:56:09 -42.195155 0.621590 BFGS: 58 12:56:09 -42.246705 0.656508 BFGS: 59 12:56:09 -42.301762 0.691968 BFGS: 60 12:56:09 -42.360435 0.728077 BFGS: 61 12:56:09 -42.422897 0.763721 BFGS: 62 12:56:09 -42.489429 0.802008 BFGS: 63 12:56:09 -42.559679 0.840377 BFGS: 64 12:56:09 -42.633853 0.879211 BFGS: 65 12:56:09 -42.712061 0.918572 BFGS: 66 12:56:09 -42.794398 0.958471 BFGS: 67 12:56:09 -42.880960 0.998910 BFGS: 68 12:56:10 -42.972187 1.053954 BFGS: 69 12:56:10 -43.067062 1.092587 BFGS: 70 12:56:10 -43.167156 1.133486 BFGS: 71 12:56:10 -43.272493 1.189518 BFGS: 72 12:56:10 -43.381770 1.229495 BFGS: 73 12:56:10 -43.496530 1.271505 BFGS: 74 12:56:10 -43.616437 1.314536 BFGS: 75 12:56:10 -43.741524 1.358366 BFGS: 76 12:56:10 -43.871928 1.403100 BFGS: 77 12:56:10 -44.007694 1.448515 BFGS: 78 12:56:10 -44.148984 1.494648 BFGS: 79 12:56:10 -44.295947 1.541511 BFGS: 80 12:56:10 -44.448736 1.589110 BFGS: 81 12:56:10 -44.607508 1.636327 BFGS: 82 12:56:10 -44.773077 1.686287 BFGS: 83 12:56:10 -44.944577 1.736424 BFGS: 84 12:56:11 -45.122537 1.787131 BFGS: 85 12:56:11 -45.307430 1.840435 BFGS: 86 12:56:11 -45.500059 1.893679 BFGS: 87 12:56:11 -45.699835 1.948771 BFGS: 88 12:56:11 -45.906880 2.003176 BFGS: 89 12:56:11 -46.121939 2.059113 BFGS: 90 12:56:11 -46.344543 2.118733 BFGS: 91 12:56:11 -46.574461 2.174942 BFGS: 92 12:56:11 -46.813554 2.233174 BFGS: 93 12:56:11 -47.061277 2.290210 BFGS: 94 12:56:12 -47.319870 2.352316 BFGS: 95 12:56:12 -47.586033 2.413808 BFGS: 96 12:56:12 -47.861105 2.473965 BFGS: 97 12:56:12 -48.148789 2.539533 BFGS: 98 12:56:12 -48.444344 2.603885 BFGS: 99 12:56:12 -48.750434 2.669618 BFGS: 100 12:56:12 -49.065880 2.735363 BFGS: 101 12:56:12 -49.391561 2.801707 BFGS: 102 12:56:12 -49.727929 2.868813 BFGS: 103 12:56:12 -50.075471 2.934957 BFGS: 104 12:56:12 -50.439597 3.007505 BFGS: 105 12:56:12 -50.812176 3.078093 BFGS: 106 12:56:12 -51.195835 3.148724 BFGS: 107 12:56:12 -51.592385 3.219461 BFGS: 108 12:56:13 -52.005299 3.294385 BFGS: 109 12:56:13 -52.428916 3.368061 BFGS: 110 12:56:13 -52.865379 3.442182 BFGS: 111 12:56:13 -53.315036 3.516629 BFGS: 112 12:56:13 -53.778482 3.591070 BFGS: 113 12:56:13 -54.256565 3.666815 BFGS: 114 12:56:13 -54.748795 3.742769 BFGS: 115 12:56:13 -55.255730 3.819056 BFGS: 116 12:56:13 -55.778224 3.895535 BFGS: 117 12:56:13 -56.318399 3.973915 BFGS: 118 12:56:13 -56.873434 4.051870 BFGS: 119 12:56:13 -57.443013 4.132425 BFGS: 120 12:56:13 -58.022409 4.209290 BFGS: 121 12:56:14 -58.611444 4.285545 BFGS: 122 12:56:14 -59.210131 4.361022 BFGS: 123 12:56:14 -59.818482 4.435690 BFGS: 124 12:56:14 -60.436551 4.509575 BFGS: 125 12:56:14 -61.064424 4.582714 BFGS: 126 12:56:14 -61.702408 4.655038 BFGS: 127 12:56:14 -62.350866 4.726905 BFGS: 128 12:56:14 -63.009218 4.797118 BFGS: 129 12:56:14 -63.679245 4.868491 BFGS: 130 12:56:14 -64.361010 4.938449 BFGS: 131 12:56:14 -65.054407 5.008787 BFGS: 132 12:56:14 -65.759666 5.078471 BFGS: 133 12:56:14 -66.477698 5.147238 BFGS: 134 12:56:14 -67.208452 5.218622 BFGS: 135 12:56:14 -67.953523 5.284948 BFGS: 136 12:56:15 -68.710181 5.354519 BFGS: 137 12:56:15 -69.482560 5.419714 BFGS: 138 12:56:15 -70.266008 5.488956 BFGS: 139 12:56:15 -71.065668 5.554119 BFGS: 140 12:56:15 -71.878654 5.618421 BFGS: 141 12:56:15 -72.705789 5.672236 BFGS: 142 12:56:15 -73.540501 5.736896 BFGS: 143 12:56:15 -74.394434 5.791411 BFGS: 144 12:56:15 -75.260168 5.842126 BFGS: 145 12:56:15 -76.138332 5.886799 BFGS: 146 12:56:15 -77.005861 5.920450 BFGS: 147 12:56:15 -77.852462 5.941803 BFGS: 148 12:56:15 -78.673234 5.949182 BFGS: 149 12:56:16 -79.463200 5.939328 BFGS: 150 12:56:16 -80.229087 5.919120 BFGS: 151 12:56:16 -80.961476 5.882962 BFGS: 152 12:56:16 -81.669158 5.836176 BFGS: 153 12:56:16 -82.344504 5.775311 BFGS: 154 12:56:16 -82.995691 5.703798 BFGS: 155 12:56:16 -83.619392 5.623312 BFGS: 156 12:56:16 -84.215480 5.532994 BFGS: 157 12:56:16 -84.785430 5.434103 BFGS: 158 12:56:16 -85.324878 5.324609 BFGS: 159 12:56:16 -85.843328 5.210377 BFGS: 160 12:56:16 -86.328672 5.084601 BFGS: 161 12:56:16 -86.802545 4.960472 BFGS: 162 12:56:17 -87.231307 4.825915 BFGS: 163 12:56:17 -87.666394 4.696385 BFGS: 164 12:56:17 -88.037457 4.536169 BFGS: 165 12:56:17 -88.460290 4.419727 BFGS: 166 12:56:17 -88.780446 4.254157 BFGS: 167 12:56:17 -89.142365 4.119187 BFGS: 168 12:56:17 -89.446824 3.955746 BFGS: 169 12:56:17 -89.752579 3.804580 BFGS: 170 12:56:17 -90.030964 3.645299 BFGS: 171 12:56:17 -90.298021 3.489943 BFGS: 172 12:56:17 -90.546445 3.331481 BFGS: 173 12:56:18 -90.781675 3.174860 BFGS: 174 12:56:18 -90.999350 3.016393 BFGS: 175 12:56:18 -91.205480 2.860910 BFGS: 176 12:56:18 -91.394388 2.703340 BFGS: 177 12:56:18 -91.572063 2.548731 BFGS: 178 12:56:18 -91.735213 2.393756 BFGS: 179 12:56:18 -91.887373 2.241531 BFGS: 180 12:56:18 -92.026667 2.089850 BFGS: 181 12:56:18 -92.155538 1.942332 BFGS: 182 12:56:19 -92.272664 1.795688 BFGS: 183 12:56:19 -92.380155 1.652014 BFGS: 184 12:56:19 -92.477001 1.508377 BFGS: 185 12:56:19 -92.564818 1.367957 BFGS: 186 12:56:19 -92.642698 1.228779 BFGS: 187 12:56:19 -92.712393 1.093537 BFGS: 188 12:56:19 -92.772536 0.959180 BFGS: 189 12:56:19 -92.825146 0.829003 BFGS: 190 12:56:19 -92.868884 0.699439 BFGS: 191 12:56:20 -92.905730 0.574724 BFGS: 192 12:56:20 -92.934292 0.449857 BFGS: 193 12:56:20 -92.956554 0.331658 BFGS: 194 12:56:20 -92.971139 0.210898 BFGS: 195 12:56:20 -92.979751 0.098987 BFGS: 196 12:56:20 -92.981621 0.060729 BFGS: 197 12:56:20 -92.981838 0.016747 BFGS: 198 12:56:20 -92.981868 0.003265 BFGS: 199 12:56:21 -92.981869 0.001577 BFGS: 200 12:56:21 -92.981869 0.000040 BFGS: 201 12:56:21 -92.981869 0.000001 BFGS: 202 12:56:21 -92.981869 0.000000 BFGS: 203 12:56:21 -92.981869 0.000000 Minimization converged after 203 steps. Maximum force component: 1.2761334610561573e-10 eV/Angstrom Maximum stress component: 7.14605843231163e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cd', 'Cd', 'Cd', 'Cd', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.36635297e-32 2.50000000e-01] [5.00000000e-01 5.00000000e-01 4.30706772e-32] [7.71034270e-33 5.00000000e-01 7.50000000e-01] [7.51591405e-01 2.50000000e-01 1.25000000e-01] [2.48408595e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 2.48408595e-01 8.75000000e-01] [7.50000000e-01 7.51591405e-01 8.75000000e-01] [7.48408595e-01 2.50000000e-01 6.25000000e-01] [2.51591405e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 7.48408595e-01 3.75000000e-01] [2.50000000e-01 2.51591405e-01 3.75000000e-01] [0.00000000e+00 4.47324769e-32 2.51784029e-32] [5.00000000e-01 9.79180539e-33 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[3.776408276320957, -1.357160136598554e-37, -7.044079698717748e-38], [3.073100594202399e-37, 3.7764082763209172, 5.396863080130354e-17], [-2.705734370884666e-37, 9.637242625579545e-17, 17.52850401307971]]) forces = [[ 4.65478258e-32 -1.86191303e-31 -2.66085893e-48] [-1.51515557e-68 -1.86191303e-31 -2.66085893e-48] [-4.18321565e-68 -1.86191303e-31 1.72844394e-30] [-1.51515557e-68 -1.86191303e-31 -2.66085893e-48] [ 1.27613346e-10 7.44765213e-31 8.26308246e-48] [-1.27613346e-10 -3.34260698e-47 -6.91377577e-30] [ 1.11714782e-30 -1.27613346e-10 -1.82199321e-27] [-3.72382606e-31 1.27613346e-10 1.82069688e-27] [-1.27613346e-10 -3.34260698e-47 -6.91377577e-30] [ 1.27613346e-10 3.72382606e-31 3.45688789e-30] [-1.03846995e-47 -1.27613346e-10 -1.82436982e-27] [ 3.72382606e-31 1.27613346e-10 1.81529549e-27] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.56402169e-32 2.71834716e-69 1.41090602e-69] [-9.30956516e-32 3.34565804e-69 1.73649971e-69] [-9.30956516e-32 3.34565804e-69 1.73649971e-69]] stress = [ 7.14605843e-12 7.14605843e-12 2.76851211e-12 -1.42666684e-27 -8.10392911e-49 3.76911115e-64] energy per atom = -5.8113668165362595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0