element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 17:02:36 158.612510 36.4735 BFGS: 1 17:02:36 117.027249 30.3595 BFGS: 2 17:02:36 84.177904 25.4953 BFGS: 3 17:02:36 58.040718 21.5255 BFGS: 4 17:02:36 37.709146 18.1777 BFGS: 5 17:02:36 22.214425 15.4787 BFGS: 6 17:02:36 10.100698 13.5690 BFGS: 7 17:02:36 0.416160 12.1064 BFGS: 8 17:02:36 -7.515996 10.8967 BFGS: 9 17:02:36 -14.126011 9.9100 BFGS: 10 17:02:36 -19.754813 9.0977 BFGS: 11 17:02:36 -24.701767 8.3437 BFGS: 12 17:02:36 -29.123537 7.4947 BFGS: 13 17:02:36 -33.013738 6.4270 BFGS: 14 17:02:37 -36.277958 5.0905 BFGS: 15 17:02:37 -38.819134 3.8861 BFGS: 16 17:02:37 -40.624891 3.3277 BFGS: 17 17:02:37 -41.724187 3.1044 BFGS: 18 17:02:37 -42.436048 3.0772 BFGS: 19 17:02:37 -43.088428 2.9785 BFGS: 20 17:02:37 -43.744203 2.7937 BFGS: 21 17:02:37 -44.422794 2.5439 BFGS: 22 17:02:37 -45.135100 2.2415 BFGS: 23 17:02:37 -45.888328 1.8942 BFGS: 24 17:02:37 -46.687397 1.6334 BFGS: 25 17:02:37 -47.532061 1.6627 BFGS: 26 17:02:37 -48.372460 1.6528 BFGS: 27 17:02:37 -49.106363 1.5896 BFGS: 28 17:02:37 -49.727911 1.9164 BFGS: 29 17:02:37 -50.233870 2.1644 BFGS: 30 17:02:37 -50.631632 2.3270 BFGS: 31 17:02:37 -50.957383 2.4029 BFGS: 32 17:02:37 -51.276583 2.3717 BFGS: 33 17:02:37 -51.506859 2.2935 BFGS: 34 17:02:37 -51.717829 2.1916 BFGS: 35 17:02:37 -51.913674 2.0717 BFGS: 36 17:02:37 -52.095476 1.9380 BFGS: 37 17:02:37 -52.263639 1.7935 BFGS: 38 17:02:37 -52.417979 1.6406 BFGS: 39 17:02:38 -52.557963 1.4808 BFGS: 40 17:02:38 -52.682930 1.3154 BFGS: 41 17:02:38 -52.792263 1.1456 BFGS: 42 17:02:38 -52.885499 0.9726 BFGS: 43 17:02:38 -52.962422 0.7975 BFGS: 44 17:02:38 -53.023147 0.6216 BFGS: 45 17:02:38 -53.068262 0.4557 BFGS: 46 17:02:38 -53.099134 0.3766 BFGS: 47 17:02:38 -53.118785 0.4877 BFGS: 48 17:02:38 -53.131917 0.5349 BFGS: 49 17:02:38 -53.151452 0.5318 BFGS: 50 17:02:38 -53.177273 0.4451 BFGS: 51 17:02:38 -53.199042 0.3188 BFGS: 52 17:02:38 -53.217685 0.2051 BFGS: 53 17:02:38 -53.234789 0.1919 BFGS: 54 17:02:38 -53.250886 0.2110 BFGS: 55 17:02:38 -53.263928 0.2102 BFGS: 56 17:02:38 -53.274790 0.2965 BFGS: 57 17:02:38 -53.289374 0.3934 BFGS: 58 17:02:38 -53.304494 0.4451 BFGS: 59 17:02:38 -53.319539 0.4658 BFGS: 60 17:02:38 -53.334613 0.4703 BFGS: 61 17:02:38 -53.349617 0.4652 BFGS: 62 17:02:38 -53.364435 0.4541 BFGS: 63 17:02:38 -53.378973 0.4390 BFGS: 64 17:02:39 -53.393166 0.4213 BFGS: 65 17:02:39 -53.406969 0.4017 BFGS: 66 17:02:39 -53.420350 0.3807 BFGS: 67 17:02:39 -53.433281 0.3586 BFGS: 68 17:02:39 -53.445740 0.3356 BFGS: 69 17:02:39 -53.457699 0.3118 BFGS: 70 17:02:39 -53.469133 0.2875 BFGS: 71 17:02:39 -53.480012 0.2626 BFGS: 72 17:02:39 -53.490304 0.2372 BFGS: 73 17:02:39 -53.499973 0.2114 BFGS: 74 17:02:39 -53.508981 0.1852 BFGS: 75 17:02:39 -53.517287 0.1672 BFGS: 76 17:02:39 -53.524848 0.1570 BFGS: 77 17:02:39 -53.531617 0.1448 BFGS: 78 17:02:39 -53.537543 0.1303 BFGS: 79 17:02:39 -53.542572 0.1128 BFGS: 80 17:02:39 -53.546648 0.0916 BFGS: 81 17:02:39 -53.549716 0.0934 BFGS: 82 17:02:39 -53.551758 0.1169 BFGS: 83 17:02:39 -53.552713 0.1228 BFGS: 84 17:02:39 -53.554769 0.1236 BFGS: 85 17:02:39 -53.556399 0.1126 BFGS: 86 17:02:39 -53.557932 0.1069 BFGS: 87 17:02:39 -53.559798 0.1187 BFGS: 88 17:02:39 -53.563678 0.1323 BFGS: 89 17:02:40 -53.570733 0.1545 BFGS: 90 17:02:40 -53.577315 0.1701 BFGS: 91 17:02:40 -53.583894 0.1794 BFGS: 92 17:02:40 -53.590388 0.1837 BFGS: 93 17:02:40 -53.596683 0.1848 BFGS: 94 17:02:40 -53.602746 0.1849 BFGS: 95 17:02:40 -53.608760 0.1863 BFGS: 96 17:02:40 -53.615546 0.1852 BFGS: 97 17:02:40 -53.624014 0.1791 BFGS: 98 17:02:40 -53.634989 0.1689 BFGS: 99 17:02:40 -53.649355 0.1573 BFGS: 100 17:02:40 -53.668130 0.1514 BFGS: 101 17:02:40 -53.692461 0.2058 BFGS: 102 17:02:40 -53.723595 0.2673 BFGS: 103 17:02:40 -53.762808 0.3352 BFGS: 104 17:02:40 -53.811284 0.4081 BFGS: 105 17:02:40 -53.869952 0.4840 BFGS: 106 17:02:40 -53.939323 0.5607 BFGS: 107 17:02:40 -54.019363 0.6358 BFGS: 108 17:02:40 -54.109434 0.7069 BFGS: 109 17:02:40 -54.208319 0.7721 BFGS: 110 17:02:41 -54.314305 0.8298 BFGS: 111 17:02:41 -54.425313 0.8790 BFGS: 112 17:02:41 -54.539035 0.9193 BFGS: 113 17:02:41 -54.653066 0.9504 BFGS: 114 17:02:41 -54.765066 0.9727 BFGS: 115 17:02:41 -54.879432 0.9914 BFGS: 116 17:02:41 -54.985254 0.9990 BFGS: 117 17:02:41 -55.087233 1.0026 BFGS: 118 17:02:41 -55.185079 1.0018 BFGS: 119 17:02:41 -55.279317 0.9980 BFGS: 120 17:02:41 -55.369936 0.9914 BFGS: 121 17:02:41 -55.457089 0.9827 BFGS: 122 17:02:41 -55.540818 0.9721 BFGS: 123 17:02:41 -55.621215 0.9600 BFGS: 124 17:02:41 -55.698347 0.9465 BFGS: 125 17:02:41 -55.772299 0.9319 BFGS: 126 17:02:41 -55.843155 0.9164 BFGS: 127 17:02:41 -55.911011 0.9000 BFGS: 128 17:02:41 -55.974893 0.8833 BFGS: 129 17:02:41 -56.034868 0.8664 BFGS: 130 17:02:41 -56.091430 0.8494 BFGS: 131 17:02:41 -56.144995 0.8323 BFGS: 132 17:02:41 -56.195914 0.8151 BFGS: 133 17:02:41 -56.244485 0.7980 BFGS: 134 17:02:42 -56.290966 0.7808 BFGS: 135 17:02:42 -56.335576 0.7636 BFGS: 136 17:02:42 -56.378510 0.7464 BFGS: 137 17:02:42 -56.419937 0.7292 BFGS: 138 17:02:42 -56.460007 0.7119 BFGS: 139 17:02:42 -56.498853 0.6947 BFGS: 140 17:02:42 -56.536596 0.6774 BFGS: 141 17:02:42 -56.573345 0.6602 BFGS: 142 17:02:42 -56.609199 0.6429 BFGS: 143 17:02:42 -56.644249 0.6256 BFGS: 144 17:02:42 -56.678579 0.6083 BFGS: 145 17:02:42 -56.712267 0.5910 BFGS: 146 17:02:42 -56.745385 0.5736 BFGS: 147 17:02:42 -56.778003 0.5563 BFGS: 148 17:02:42 -56.810070 0.5390 BFGS: 149 17:02:42 -56.841341 0.5353 BFGS: 150 17:02:42 -56.871882 0.5405 BFGS: 151 17:02:42 -56.901756 0.5449 BFGS: 152 17:02:42 -56.931022 0.5486 BFGS: 153 17:02:42 -56.959733 0.5516 BFGS: 154 17:02:42 -56.987936 0.5539 BFGS: 155 17:02:42 -57.015676 0.5554 BFGS: 156 17:02:42 -57.042990 0.5562 BFGS: 157 17:02:42 -57.069912 0.5563 BFGS: 158 17:02:42 -57.096471 0.5556 BFGS: 159 17:02:42 -57.122692 0.5543 BFGS: 160 17:02:42 -57.148595 0.5523 BFGS: 161 17:02:43 -57.174195 0.5496 BFGS: 162 17:02:43 -57.199506 0.5462 BFGS: 163 17:02:43 -57.224535 0.5423 BFGS: 164 17:02:43 -57.249287 0.5379 BFGS: 165 17:02:43 -57.273765 0.5329 BFGS: 166 17:02:43 -57.297967 0.5275 BFGS: 167 17:02:43 -57.321892 0.5216 BFGS: 168 17:02:43 -57.345535 0.5155 BFGS: 169 17:02:43 -57.368889 0.5090 BFGS: 170 17:02:43 -57.391949 0.5023 BFGS: 171 17:02:43 -57.414708 0.4955 BFGS: 172 17:02:43 -57.437162 0.4886 BFGS: 173 17:02:43 -57.459306 0.4816 BFGS: 174 17:02:43 -57.481140 0.4746 BFGS: 175 17:02:43 -57.502666 0.4677 BFGS: 176 17:02:43 -57.523890 0.4609 BFGS: 177 17:02:43 -57.544827 0.4542 BFGS: 178 17:02:43 -57.565501 0.4475 BFGS: 179 17:02:43 -57.585973 0.4409 BFGS: 180 17:02:43 -57.606309 0.4343 BFGS: 181 17:02:43 -57.626666 0.4276 BFGS: 182 17:02:43 -57.647151 0.4208 BFGS: 183 17:02:43 -57.667867 0.4137 BFGS: 184 17:02:43 -57.688869 0.4063 BFGS: 185 17:02:43 -57.710207 0.3986 BFGS: 186 17:02:43 -57.731893 0.3905 BFGS: 187 17:02:43 -57.753955 0.3818 BFGS: 188 17:02:43 -57.776388 0.3727 BFGS: 189 17:02:44 -57.799233 0.3627 BFGS: 190 17:02:44 -57.822512 0.3521 BFGS: 191 17:02:44 -57.846328 0.3403 BFGS: 192 17:02:44 -57.870777 0.3277 BFGS: 193 17:02:44 -57.896083 0.3134 BFGS: 194 17:02:44 -57.922419 0.2982 BFGS: 195 17:02:44 -57.950117 0.2813 BFGS: 196 17:02:44 -57.979310 0.2641 BFGS: 197 17:02:44 -58.010405 0.2596 BFGS: 198 17:02:44 -58.043415 0.2625 BFGS: 199 17:02:44 -58.078963 0.2700 BFGS: 200 17:02:44 -58.116743 0.2736 BFGS: 201 17:02:44 -58.155533 0.2864 BFGS: 202 17:02:45 -58.195613 0.2877 BFGS: 203 17:02:45 -58.236251 0.3176 BFGS: 204 17:02:45 -58.272763 0.4106 BFGS: 205 17:02:45 -58.319861 0.4120 BFGS: 206 17:02:45 -58.369330 0.4343 BFGS: 207 17:02:45 -58.421337 0.4582 BFGS: 208 17:02:45 -58.477864 0.4913 BFGS: 209 17:02:45 -58.542106 0.5330 BFGS: 210 17:02:45 -58.618010 0.5844 BFGS: 211 17:02:45 -58.709707 0.6427 BFGS: 212 17:02:45 -58.820459 0.7029 BFGS: 213 17:02:45 -58.951234 0.7570 BFGS: 214 17:02:45 -59.099669 0.7976 BFGS: 215 17:02:45 -59.260162 0.8188 BFGS: 216 17:02:45 -59.425154 0.8185 BFGS: 217 17:02:45 -59.586944 0.7989 BFGS: 218 17:02:46 -59.735073 0.7564 BFGS: 219 17:02:46 -59.864880 0.7024 BFGS: 220 17:02:46 -59.974327 0.6422 BFGS: 221 17:02:46 -60.065601 0.5828 BFGS: 222 17:02:46 -60.141426 0.5267 BFGS: 223 17:02:46 -60.205982 0.5457 BFGS: 224 17:02:46 -60.261969 0.5727 BFGS: 225 17:02:46 -60.312613 0.5977 BFGS: 226 17:02:46 -60.359010 0.6219 BFGS: 227 17:02:46 -60.403149 0.6446 BFGS: 228 17:02:46 -60.444725 0.6679 BFGS: 229 17:02:46 -60.485275 0.6907 BFGS: 230 17:02:46 -60.531158 0.7307 BFGS: 231 17:02:46 -60.575132 0.7974 BFGS: 232 17:02:46 -60.627554 0.8626 BFGS: 233 17:02:46 -60.689910 0.9271 BFGS: 234 17:02:46 -60.762530 0.9894 BFGS: 235 17:02:46 -60.847886 1.0567 BFGS: 236 17:02:46 -60.945589 1.1231 BFGS: 237 17:02:46 -61.058023 1.1954 BFGS: 238 17:02:46 -61.184342 1.2630 BFGS: 239 17:02:46 -61.325971 1.3273 BFGS: 240 17:02:46 -61.481357 1.3745 BFGS: 241 17:02:46 -61.651283 1.4024 BFGS: 242 17:02:46 -61.831051 1.3959 BFGS: 243 17:02:46 -62.027122 1.3610 BFGS: 244 17:02:46 -62.203084 1.3001 BFGS: 245 17:02:46 -62.372559 1.2214 BFGS: 246 17:02:46 -62.519482 1.1488 BFGS: 247 17:02:47 -62.657140 1.0500 BFGS: 248 17:02:47 -62.791247 1.0273 BFGS: 249 17:02:47 -62.911095 0.9999 BFGS: 250 17:02:47 -63.030142 0.9761 BFGS: 251 17:02:47 -63.130811 0.9463 BFGS: 252 17:02:47 -63.227342 0.9126 BFGS: 253 17:02:47 -63.311840 0.8802 BFGS: 254 17:02:47 -63.391418 0.8421 BFGS: 255 17:02:47 -63.463171 0.8071 BFGS: 256 17:02:47 -63.530272 0.7672 BFGS: 257 17:02:47 -63.592129 0.7304 BFGS: 258 17:02:47 -63.650052 0.6896 BFGS: 259 17:02:47 -63.704334 0.6515 BFGS: 260 17:02:47 -63.755375 0.6096 BFGS: 261 17:02:47 -63.802841 0.5712 BFGS: 262 17:02:47 -63.845345 0.5522 BFGS: 263 17:02:47 -63.883212 0.5388 BFGS: 264 17:02:47 -63.918094 0.5195 BFGS: 265 17:02:47 -63.949374 0.4968 BFGS: 266 17:02:47 -63.978808 0.4645 BFGS: 267 17:02:47 -64.005229 0.4326 BFGS: 268 17:02:47 -64.030426 0.3889 BFGS: 269 17:02:47 -64.052983 0.3510 BFGS: 270 17:02:47 -64.074653 0.3436 BFGS: 271 17:02:47 -64.094017 0.3642 BFGS: 272 17:02:47 -64.112958 0.3275 BFGS: 273 17:02:47 -64.130390 0.3157 BFGS: 274 17:02:47 -64.143031 0.3088 BFGS: 275 17:02:47 -64.153959 0.3115 BFGS: 276 17:02:47 -64.164386 0.2778 BFGS: 277 17:02:48 -64.173556 0.2179 BFGS: 278 17:02:48 -64.181924 0.1468 BFGS: 279 17:02:48 -64.196711 0.1296 BFGS: 280 17:02:48 -64.209195 0.1673 BFGS: 281 17:02:48 -64.216779 0.1359 BFGS: 282 17:02:48 -64.221913 0.0996 BFGS: 283 17:02:48 -64.223549 0.0625 BFGS: 284 17:02:48 -64.224917 0.0518 BFGS: 285 17:02:48 -64.226010 0.0292 BFGS: 286 17:02:48 -64.226319 0.0258 BFGS: 287 17:02:48 -64.226458 0.0265 BFGS: 288 17:02:48 -64.226712 0.0283 BFGS: 289 17:02:48 -64.227212 0.0252 BFGS: 290 17:02:48 -64.227946 0.0252 BFGS: 291 17:02:48 -64.228550 0.0204 BFGS: 292 17:02:48 -64.228775 0.0158 BFGS: 293 17:02:48 -64.228814 0.0089 BFGS: 294 17:02:48 -64.228823 0.0048 BFGS: 295 17:02:48 -64.228827 0.0012 BFGS: 296 17:02:48 -64.228828 0.0002 BFGS: 297 17:02:48 -64.228828 0.0001 BFGS: 298 17:02:48 -64.228828 0.0000 BFGS: 299 17:02:48 -64.228828 0.0000 BFGS: 300 17:02:48 -64.228828 0.0000 BFGS: 301 17:02:48 -64.228828 0.0000 BFGS: 302 17:02:48 -64.228828 0.0000 Minimization converged after 302 steps. Maximum force component: 4.733262760903134e-09 eV/Angstrom Maximum stress component: 1.4134622662215784e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.20370622e-35 1.99222783e-34 2.23086637e-01] [5.00000000e-01 5.00000000e-01 2.76913363e-01] [0.00000000e+00 0.00000000e+00 7.76913363e-01] [5.00000000e-01 5.00000000e-01 7.23086637e-01] [7.52961470e-01 3.59421087e-01 0.00000000e+00] [2.47038530e-01 6.40578913e-01 8.74205047e-36] [7.47038530e-01 8.59421087e-01 5.00000000e-01] [2.52961470e-01 1.40578913e-01 5.00000000e-01] [2.56910031e-01 1.39565262e-01 7.64872119e-02] [7.43089969e-01 8.60434738e-01 7.64872119e-02] [2.43089969e-01 6.39565262e-01 4.23512788e-01] [7.56910031e-01 3.60434738e-01 4.23512788e-01] [7.43089969e-01 8.60434738e-01 9.23512788e-01] [2.56910031e-01 1.39565262e-01 9.23512788e-01] [7.56910031e-01 3.60434738e-01 5.76487212e-01] [2.43089969e-01 6.39565262e-01 5.76487212e-01] [7.59004414e-01 3.65880866e-01 1.51540192e-01] [2.40995586e-01 6.34119134e-01 1.51540192e-01] [7.40995586e-01 8.65880866e-01 3.48459808e-01] [2.59004414e-01 1.34119134e-01 3.48459808e-01] [2.40995586e-01 6.34119134e-01 8.48459808e-01] [7.59004414e-01 3.65880866e-01 8.48459808e-01] [2.59004414e-01 1.34119134e-01 6.51540192e-01] [7.40995586e-01 8.65880866e-01 6.51540192e-01]] cellpar = Cell([[5.4169487869390665, -1.1794961615816474e-35, 0.0], [-2.607426512987567e-35, 5.964023026111088, 0.0], [0.0, 0.0, 20.802911358201527]]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.33815218e-09] [ 0.00000000e+00 0.00000000e+00 2.33815218e-09] [ 0.00000000e+00 0.00000000e+00 2.33815218e-09] [ 0.00000000e+00 0.00000000e+00 -2.33815218e-09] [ 9.41795216e-10 4.73326276e-09 0.00000000e+00] [-9.41795216e-10 -4.73326276e-09 0.00000000e+00] [-9.41795216e-10 4.73326276e-09 0.00000000e+00] [ 9.41795216e-10 -4.73326276e-09 0.00000000e+00] [ 2.99491444e-10 3.73349560e-10 4.08575202e-10] [-2.99491444e-10 -3.73349560e-10 4.08575202e-10] [-2.99491444e-10 3.73349560e-10 -4.08575202e-10] [ 2.99491444e-10 -3.73349560e-10 -4.08575202e-10] [-2.99491444e-10 -3.73349560e-10 -4.08575202e-10] [ 2.99491444e-10 3.73349560e-10 -4.08575202e-10] [ 2.99491444e-10 -3.73349560e-10 4.08575202e-10] [-2.99491444e-10 3.73349560e-10 4.08575202e-10] [ 1.25052188e-09 -2.38892008e-09 -2.36109372e-09] [-1.25052188e-09 2.38892008e-09 -2.36109372e-09] [-1.25052188e-09 -2.38892008e-09 2.36109372e-09] [ 1.25052188e-09 2.38892008e-09 2.36109372e-09] [-1.25052188e-09 2.38892008e-09 2.36109372e-09] [ 1.25052188e-09 -2.38892008e-09 2.36109372e-09] [ 1.25052188e-09 2.38892008e-09 -2.36109372e-09] [-1.25052188e-09 -2.38892008e-09 -2.36109372e-09]] stress = [ 4.14857795e-11 1.41346227e-10 9.21853365e-11 0.00000000e+00 0.00000000e+00 -5.67703716e-46] energy per atom = -2.676201171509081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0