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 14:11:48 -33.359348 2.6180 BFGS: 1 14:11:48 -33.702938 2.6075 BFGS: 2 14:11:48 -34.154265 2.5834 BFGS: 3 14:11:48 -34.596052 2.5641 BFGS: 4 14:11:48 -35.026909 2.5356 BFGS: 5 14:11:48 -35.445094 2.5043 BFGS: 6 14:11:48 -35.848543 2.4635 BFGS: 7 14:11:48 -36.236329 2.4184 BFGS: 8 14:11:48 -36.608023 2.3650 BFGS: 9 14:11:48 -36.963598 2.3066 BFGS: 10 14:11:48 -37.303198 2.2416 BFGS: 11 14:11:48 -37.626531 2.1733 BFGS: 12 14:11:48 -37.934263 2.0978 BFGS: 13 14:11:48 -38.227089 2.0179 BFGS: 14 14:11:48 -38.506079 1.9349 BFGS: 15 14:11:48 -38.772471 1.8503 BFGS: 16 14:11:48 -39.027257 1.7583 BFGS: 17 14:11:48 -39.271901 1.6706 BFGS: 18 14:11:48 -39.507290 1.5714 BFGS: 19 14:11:48 -39.733940 1.4688 BFGS: 20 14:11:48 -39.952543 1.3637 BFGS: 21 14:11:48 -40.163580 1.2543 BFGS: 22 14:11:48 -40.367221 1.1414 BFGS: 23 14:11:48 -40.563375 1.0247 BFGS: 24 14:11:48 -40.752206 1.0289 BFGS: 25 14:11:48 -40.932265 1.0419 BFGS: 26 14:11:48 -41.102426 1.0371 BFGS: 27 14:11:48 -41.260981 1.0113 BFGS: 28 14:11:49 -41.405640 0.9605 BFGS: 29 14:11:49 -41.533383 0.8788 BFGS: 30 14:11:49 -41.640468 0.7542 BFGS: 31 14:11:49 -41.720644 0.5780 BFGS: 32 14:11:49 -41.765401 0.3035 BFGS: 33 14:11:49 -41.777038 0.2612 BFGS: 34 14:11:49 -41.797928 0.0507 BFGS: 35 14:11:49 -41.798669 0.0162 BFGS: 36 14:11:49 -41.798705 0.0045 BFGS: 37 14:11:49 -41.798706 0.0060 BFGS: 38 14:11:49 -41.798708 0.0069 BFGS: 39 14:11:49 -41.798714 0.0101 BFGS: 40 14:11:49 -41.798735 0.0177 BFGS: 41 14:11:49 -41.798926 0.0612 BFGS: 42 14:11:49 -41.800959 0.1249 BFGS: 43 14:11:49 -41.806536 0.1773 BFGS: 44 14:11:49 -41.815322 0.2186 BFGS: 45 14:11:49 -41.827086 0.2535 BFGS: 46 14:11:49 -41.841681 0.2849 BFGS: 47 14:11:49 -41.859044 0.3143 BFGS: 48 14:11:49 -41.879183 0.3429 BFGS: 49 14:11:49 -41.902169 0.3715 BFGS: 50 14:11:49 -41.928005 0.4003 BFGS: 51 14:11:50 -41.956765 0.4296 BFGS: 52 14:11:50 -41.988526 0.4596 BFGS: 53 14:11:50 -42.023367 0.4903 BFGS: 54 14:11:50 -42.061367 0.5218 BFGS: 55 14:11:50 -42.102604 0.5542 BFGS: 56 14:11:50 -42.147163 0.5878 BFGS: 57 14:11:50 -42.195155 0.6216 BFGS: 58 14:11:50 -42.246705 0.6565 BFGS: 59 14:11:50 -42.301762 0.6920 BFGS: 60 14:11:50 -42.360435 0.7281 BFGS: 61 14:11:50 -42.422897 0.7637 BFGS: 62 14:11:50 -42.489429 0.8020 BFGS: 63 14:11:50 -42.559679 0.8404 BFGS: 64 14:11:50 -42.633853 0.8792 BFGS: 65 14:11:50 -42.712061 0.9186 BFGS: 66 14:11:50 -42.794398 0.9585 BFGS: 67 14:11:50 -42.880960 0.9989 BFGS: 68 14:11:50 -42.972187 1.0540 BFGS: 69 14:11:50 -43.067062 1.0926 BFGS: 70 14:11:51 -43.167156 1.1335 BFGS: 71 14:11:51 -43.272493 1.1895 BFGS: 72 14:11:51 -43.381770 1.2295 BFGS: 73 14:11:51 -43.496530 1.2715 BFGS: 74 14:11:51 -43.616437 1.3145 BFGS: 75 14:11:51 -43.741524 1.3584 BFGS: 76 14:11:51 -43.871928 1.4031 BFGS: 77 14:11:51 -44.007694 1.4485 BFGS: 78 14:11:51 -44.148984 1.4946 BFGS: 79 14:11:51 -44.295947 1.5415 BFGS: 80 14:11:51 -44.448736 1.5891 BFGS: 81 14:11:51 -44.607508 1.6363 BFGS: 82 14:11:52 -44.773077 1.6863 BFGS: 83 14:11:52 -44.944577 1.7364 BFGS: 84 14:11:52 -45.122537 1.7871 BFGS: 85 14:11:52 -45.307430 1.8404 BFGS: 86 14:11:52 -45.500059 1.8937 BFGS: 87 14:11:52 -45.699835 1.9488 BFGS: 88 14:11:52 -45.906880 2.0032 BFGS: 89 14:11:53 -46.121939 2.0591 BFGS: 90 14:11:53 -46.344543 2.1187 BFGS: 91 14:11:53 -46.574461 2.1749 BFGS: 92 14:11:53 -46.813554 2.2332 BFGS: 93 14:11:53 -47.061277 2.2902 BFGS: 94 14:11:53 -47.319870 2.3523 BFGS: 95 14:11:53 -47.586033 2.4138 BFGS: 96 14:11:54 -47.861105 2.4740 BFGS: 97 14:11:54 -48.148789 2.5395 BFGS: 98 14:11:54 -48.444344 2.6039 BFGS: 99 14:11:54 -48.750434 2.6696 BFGS: 100 14:11:54 -49.065880 2.7354 BFGS: 101 14:11:54 -49.391561 2.8017 BFGS: 102 14:11:54 -49.727929 2.8688 BFGS: 103 14:11:54 -50.075471 2.9350 BFGS: 104 14:11:54 -50.439597 3.0075 BFGS: 105 14:11:54 -50.812176 3.0781 BFGS: 106 14:11:54 -51.195835 3.1487 BFGS: 107 14:11:54 -51.592385 3.2195 BFGS: 108 14:11:54 -52.005299 3.2944 BFGS: 109 14:11:54 -52.428916 3.3681 BFGS: 110 14:11:54 -52.865379 3.4422 BFGS: 111 14:11:55 -53.315036 3.5166 BFGS: 112 14:11:55 -53.778482 3.5911 BFGS: 113 14:11:55 -54.256565 3.6668 BFGS: 114 14:11:55 -54.748795 3.7428 BFGS: 115 14:11:55 -55.255730 3.8191 BFGS: 116 14:11:55 -55.778224 3.8955 BFGS: 117 14:11:55 -56.318399 3.9739 BFGS: 118 14:11:55 -56.873434 4.0519 BFGS: 119 14:11:55 -57.443013 4.1324 BFGS: 120 14:11:55 -58.022409 4.2093 BFGS: 121 14:11:55 -58.611444 4.2855 BFGS: 122 14:11:55 -59.210131 4.3610 BFGS: 123 14:11:56 -59.818482 4.4357 BFGS: 124 14:11:56 -60.436551 4.5096 BFGS: 125 14:11:56 -61.064424 4.5827 BFGS: 126 14:11:56 -61.702408 4.6550 BFGS: 127 14:11:56 -62.350866 4.7269 BFGS: 128 14:11:56 -63.009218 4.7971 BFGS: 129 14:11:57 -63.679245 4.8685 BFGS: 130 14:11:57 -64.361010 4.9384 BFGS: 131 14:11:57 -65.054407 5.0088 BFGS: 132 14:11:57 -65.759666 5.0785 BFGS: 133 14:11:57 -66.477698 5.1472 BFGS: 134 14:11:57 -67.208452 5.2186 BFGS: 135 14:11:57 -67.953523 5.2849 BFGS: 136 14:11:58 -68.710181 5.3545 BFGS: 137 14:11:58 -69.482560 5.4197 BFGS: 138 14:11:58 -70.266008 5.4890 BFGS: 139 14:11:58 -71.065668 5.5541 BFGS: 140 14:11:58 -71.878654 5.6184 BFGS: 141 14:11:59 -72.705789 5.6722 BFGS: 142 14:11:59 -73.540501 5.7369 BFGS: 143 14:11:59 -74.394434 5.7914 BFGS: 144 14:11:59 -75.260168 5.8421 BFGS: 145 14:11:59 -76.138332 5.8868 BFGS: 146 14:11:59 -77.005861 5.9204 BFGS: 147 14:11:59 -77.852462 5.9418 BFGS: 148 14:11:59 -78.673234 5.9492 BFGS: 149 14:11:59 -79.463200 5.9393 BFGS: 150 14:12:00 -80.229087 5.9191 BFGS: 151 14:12:00 -80.961476 5.8830 BFGS: 152 14:12:00 -81.669158 5.8362 BFGS: 153 14:12:00 -82.344504 5.7753 BFGS: 154 14:12:00 -82.995691 5.7038 BFGS: 155 14:12:00 -83.619392 5.6233 BFGS: 156 14:12:00 -84.215480 5.5330 BFGS: 157 14:12:00 -84.785430 5.4341 BFGS: 158 14:12:00 -85.324878 5.3246 BFGS: 159 14:12:00 -85.843328 5.2104 BFGS: 160 14:12:00 -86.328672 5.0846 BFGS: 161 14:12:00 -86.802545 4.9605 BFGS: 162 14:12:01 -87.231307 4.8259 BFGS: 163 14:12:01 -87.666394 4.6964 BFGS: 164 14:12:01 -88.037457 4.5362 BFGS: 165 14:12:01 -88.460290 4.4197 BFGS: 166 14:12:01 -88.780446 4.2542 BFGS: 167 14:12:01 -89.142365 4.1192 BFGS: 168 14:12:01 -89.446824 3.9557 BFGS: 169 14:12:01 -89.752579 3.8046 BFGS: 170 14:12:01 -90.030964 3.6453 BFGS: 171 14:12:02 -90.298021 3.4899 BFGS: 172 14:12:02 -90.546445 3.3315 BFGS: 173 14:12:02 -90.781675 3.1749 BFGS: 174 14:12:02 -90.999350 3.0164 BFGS: 175 14:12:02 -91.205480 2.8609 BFGS: 176 14:12:02 -91.394388 2.7033 BFGS: 177 14:12:02 -91.572063 2.5487 BFGS: 178 14:12:02 -91.735213 2.3938 BFGS: 179 14:12:02 -91.887373 2.2415 BFGS: 180 14:12:02 -92.026667 2.0898 BFGS: 181 14:12:03 -92.155538 1.9423 BFGS: 182 14:12:03 -92.272664 1.7957 BFGS: 183 14:12:03 -92.380155 1.6520 BFGS: 184 14:12:03 -92.477001 1.5084 BFGS: 185 14:12:03 -92.564818 1.3680 BFGS: 186 14:12:03 -92.642698 1.2288 BFGS: 187 14:12:03 -92.712393 1.0935 BFGS: 188 14:12:03 -92.772536 0.9592 BFGS: 189 14:12:04 -92.825146 0.8290 BFGS: 190 14:12:04 -92.868884 0.6994 BFGS: 191 14:12:04 -92.905730 0.5747 BFGS: 192 14:12:04 -92.934292 0.4499 BFGS: 193 14:12:04 -92.956554 0.3317 BFGS: 194 14:12:04 -92.971139 0.2109 BFGS: 195 14:12:05 -92.979751 0.0990 BFGS: 196 14:12:05 -92.981621 0.0607 BFGS: 197 14:12:05 -92.981838 0.0167 BFGS: 198 14:12:05 -92.981868 0.0033 BFGS: 199 14:12:05 -92.981869 0.0016 BFGS: 200 14:12:05 -92.981869 0.0000 BFGS: 201 14:12:06 -92.981869 0.0000 BFGS: 202 14:12:06 -92.981869 0.0000 BFGS: 203 14:12:06 -92.981869 0.0000 Minimization converged after 203 steps. Maximum force component: 1.2763460706627266e-10 eV/Angstrom Maximum stress component: 7.14607975042332e-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 = [[5.63546039e-33 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.53118651e-32 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] [1.33342768e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.31877935e-32 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[3.776408276320957, 1.9207907014074656e-36, 5.281313725918293e-37], [3.031671895000978e-37, 3.7764082763209172, -1.5657914135488269e-16], [2.027670872474898e-36, -5.221449642517677e-16, 17.528504013079708]]) forces = [[-1.05577129e-67 -6.98217387e-32 -8.64221971e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.16369565e-32 4.65478258e-32 8.64221971e-31] [ 1.27634607e-10 1.48953043e-30 -4.39098590e-47] [-1.27634607e-10 -3.72382606e-30 -5.18533183e-30] [-1.02464094e-47 -1.27634607e-10 5.29204358e-27] [ 2.97906085e-30 1.27634607e-10 -5.29377203e-27] [-1.27634607e-10 -1.48953043e-30 4.32110986e-31] [ 1.27634607e-10 -1.48953043e-30 8.64221971e-31] [-1.02464094e-47 -1.27634607e-10 5.29031514e-27] [-1.48953043e-30 1.27634607e-10 -5.29204358e-27] [-1.86191303e-31 4.65478258e-32 -4.32110986e-30] [-9.30956516e-32 -2.57437343e-47 8.64221971e-31] [-1.86191303e-31 2.57437343e-47 -8.64221971e-31] [-9.30956516e-32 -6.98217387e-32 3.45688789e-30]] stress = [7.14607975e-12 7.14607975e-12 2.76757411e-12 2.37417691e-27 6.07072496e-48 5.71181122e-63] energy per atom = -5.811366816536257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0