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 17:10:38 158.612510 36.473471 BFGS: 1 17:10:38 117.027249 30.359495 BFGS: 2 17:10:38 84.177904 25.495319 BFGS: 3 17:10:38 58.040718 21.525515 BFGS: 4 17:10:38 37.709146 18.177652 BFGS: 5 17:10:38 22.214425 15.478683 BFGS: 6 17:10:38 10.100698 13.568962 BFGS: 7 17:10:38 0.416160 12.106353 BFGS: 8 17:10:38 -7.515996 10.896679 BFGS: 9 17:10:38 -14.126011 9.910023 BFGS: 10 17:10:38 -19.754813 9.097683 BFGS: 11 17:10:38 -24.701767 8.343659 BFGS: 12 17:10:38 -29.123537 7.494660 BFGS: 13 17:10:38 -33.013738 6.427009 BFGS: 14 17:10:38 -36.277958 5.090456 BFGS: 15 17:10:38 -38.819134 3.886146 BFGS: 16 17:10:38 -40.624891 3.327666 BFGS: 17 17:10:39 -41.724187 3.104419 BFGS: 18 17:10:39 -42.436048 3.077160 BFGS: 19 17:10:39 -43.088428 2.978472 BFGS: 20 17:10:39 -43.744203 2.793733 BFGS: 21 17:10:39 -44.422794 2.543928 BFGS: 22 17:10:39 -45.135100 2.241456 BFGS: 23 17:10:39 -45.888328 1.894209 BFGS: 24 17:10:39 -46.687397 1.633428 BFGS: 25 17:10:39 -47.532061 1.662710 BFGS: 26 17:10:39 -48.372460 1.652806 BFGS: 27 17:10:39 -49.106363 1.589591 BFGS: 28 17:10:39 -49.727911 1.916390 BFGS: 29 17:10:39 -50.233870 2.164404 BFGS: 30 17:10:39 -50.631632 2.327029 BFGS: 31 17:10:39 -50.957383 2.402912 BFGS: 32 17:10:39 -51.276583 2.371703 BFGS: 33 17:10:40 -51.506859 2.293456 BFGS: 34 17:10:40 -51.717829 2.191570 BFGS: 35 17:10:40 -51.913674 2.071660 BFGS: 36 17:10:40 -52.095476 1.937953 BFGS: 37 17:10:40 -52.263639 1.793527 BFGS: 38 17:10:40 -52.417979 1.640578 BFGS: 39 17:10:40 -52.557963 1.480757 BFGS: 40 17:10:40 -52.682930 1.315393 BFGS: 41 17:10:40 -52.792263 1.145646 BFGS: 42 17:10:40 -52.885499 0.972621 BFGS: 43 17:10:40 -52.962422 0.797481 BFGS: 44 17:10:40 -53.023147 0.621601 BFGS: 45 17:10:40 -53.068262 0.455700 BFGS: 46 17:10:40 -53.099134 0.376566 BFGS: 47 17:10:40 -53.118785 0.487711 BFGS: 48 17:10:40 -53.131917 0.534898 BFGS: 49 17:10:40 -53.151452 0.531850 BFGS: 50 17:10:41 -53.177273 0.445143 BFGS: 51 17:10:41 -53.199042 0.318807 BFGS: 52 17:10:41 -53.217685 0.205109 BFGS: 53 17:10:41 -53.234789 0.191869 BFGS: 54 17:10:41 -53.250886 0.211036 BFGS: 55 17:10:41 -53.263928 0.210167 BFGS: 56 17:10:41 -53.274790 0.296462 BFGS: 57 17:10:41 -53.289374 0.393415 BFGS: 58 17:10:41 -53.304494 0.445060 BFGS: 59 17:10:41 -53.319539 0.465835 BFGS: 60 17:10:41 -53.334613 0.470270 BFGS: 61 17:10:41 -53.349617 0.465157 BFGS: 62 17:10:41 -53.364435 0.454060 BFGS: 63 17:10:41 -53.378973 0.439035 BFGS: 64 17:10:41 -53.393166 0.421329 BFGS: 65 17:10:41 -53.406969 0.401718 BFGS: 66 17:10:41 -53.420350 0.380695 BFGS: 67 17:10:41 -53.433281 0.358577 BFGS: 68 17:10:42 -53.445740 0.335578 BFGS: 69 17:10:42 -53.457699 0.311845 BFGS: 70 17:10:42 -53.469133 0.287486 BFGS: 71 17:10:42 -53.480012 0.262585 BFGS: 72 17:10:42 -53.490304 0.237207 BFGS: 73 17:10:42 -53.499973 0.211410 BFGS: 74 17:10:42 -53.508981 0.185243 BFGS: 75 17:10:42 -53.517287 0.167168 BFGS: 76 17:10:42 -53.524848 0.157021 BFGS: 77 17:10:42 -53.531617 0.144835 BFGS: 78 17:10:42 -53.537543 0.130267 BFGS: 79 17:10:42 -53.542572 0.112814 BFGS: 80 17:10:42 -53.546648 0.091627 BFGS: 81 17:10:42 -53.549716 0.093380 BFGS: 82 17:10:42 -53.551758 0.116896 BFGS: 83 17:10:43 -53.552713 0.122796 BFGS: 84 17:10:43 -53.554769 0.123569 BFGS: 85 17:10:43 -53.556399 0.112585 BFGS: 86 17:10:43 -53.557932 0.106871 BFGS: 87 17:10:43 -53.559798 0.118717 BFGS: 88 17:10:43 -53.563678 0.132306 BFGS: 89 17:10:43 -53.570733 0.154534 BFGS: 90 17:10:43 -53.577315 0.170093 BFGS: 91 17:10:43 -53.583894 0.179358 BFGS: 92 17:10:43 -53.590388 0.183685 BFGS: 93 17:10:43 -53.596683 0.184816 BFGS: 94 17:10:43 -53.602746 0.184947 BFGS: 95 17:10:43 -53.608760 0.186283 BFGS: 96 17:10:43 -53.615546 0.185167 BFGS: 97 17:10:43 -53.624014 0.179079 BFGS: 98 17:10:43 -53.634989 0.168867 BFGS: 99 17:10:43 -53.649355 0.157337 BFGS: 100 17:10:44 -53.668130 0.151444 BFGS: 101 17:10:44 -53.692461 0.205812 BFGS: 102 17:10:44 -53.723595 0.267341 BFGS: 103 17:10:44 -53.762808 0.335216 BFGS: 104 17:10:44 -53.811284 0.408073 BFGS: 105 17:10:44 -53.869952 0.484007 BFGS: 106 17:10:44 -53.939323 0.560729 BFGS: 107 17:10:44 -54.019363 0.635807 BFGS: 108 17:10:44 -54.109434 0.706920 BFGS: 109 17:10:44 -54.208319 0.772085 BFGS: 110 17:10:44 -54.314305 0.829787 BFGS: 111 17:10:44 -54.425313 0.879024 BFGS: 112 17:10:44 -54.539035 0.919270 BFGS: 113 17:10:44 -54.653066 0.950410 BFGS: 114 17:10:44 -54.765066 0.972736 BFGS: 115 17:10:44 -54.879432 0.991425 BFGS: 116 17:10:45 -54.985254 0.998961 BFGS: 117 17:10:45 -55.087233 1.002631 BFGS: 118 17:10:45 -55.185079 1.001802 BFGS: 119 17:10:45 -55.279317 0.997992 BFGS: 120 17:10:45 -55.369936 0.991429 BFGS: 121 17:10:45 -55.457089 0.982718 BFGS: 122 17:10:45 -55.540818 0.972124 BFGS: 123 17:10:45 -55.621215 0.959980 BFGS: 124 17:10:45 -55.698347 0.946500 BFGS: 125 17:10:45 -55.772299 0.931903 BFGS: 126 17:10:45 -55.843155 0.916350 BFGS: 127 17:10:45 -55.911011 0.899998 BFGS: 128 17:10:45 -55.974893 0.883268 BFGS: 129 17:10:45 -56.034868 0.866367 BFGS: 130 17:10:45 -56.091430 0.849352 BFGS: 131 17:10:45 -56.144995 0.832264 BFGS: 132 17:10:46 -56.195914 0.815130 BFGS: 133 17:10:46 -56.244485 0.797968 BFGS: 134 17:10:46 -56.290966 0.780785 BFGS: 135 17:10:46 -56.335576 0.763589 BFGS: 136 17:10:46 -56.378510 0.746382 BFGS: 137 17:10:46 -56.419937 0.729163 BFGS: 138 17:10:46 -56.460007 0.711933 BFGS: 139 17:10:46 -56.498853 0.694691 BFGS: 140 17:10:46 -56.536596 0.677436 BFGS: 141 17:10:46 -56.573345 0.660168 BFGS: 142 17:10:46 -56.609199 0.642887 BFGS: 143 17:10:46 -56.644249 0.625591 BFGS: 144 17:10:46 -56.678579 0.608282 BFGS: 145 17:10:46 -56.712267 0.590959 BFGS: 146 17:10:46 -56.745385 0.573622 BFGS: 147 17:10:46 -56.778003 0.556272 BFGS: 148 17:10:47 -56.810070 0.538972 BFGS: 149 17:10:47 -56.841341 0.535311 BFGS: 150 17:10:47 -56.871882 0.540454 BFGS: 151 17:10:47 -56.901756 0.544889 BFGS: 152 17:10:47 -56.931022 0.548609 BFGS: 153 17:10:47 -56.959733 0.551603 BFGS: 154 17:10:47 -56.987936 0.553868 BFGS: 155 17:10:47 -57.015676 0.555400 BFGS: 156 17:10:47 -57.042990 0.556201 BFGS: 157 17:10:47 -57.069912 0.556275 BFGS: 158 17:10:47 -57.096471 0.555631 BFGS: 159 17:10:47 -57.122692 0.554284 BFGS: 160 17:10:47 -57.148595 0.552254 BFGS: 161 17:10:47 -57.174195 0.549564 BFGS: 162 17:10:47 -57.199506 0.546246 BFGS: 163 17:10:47 -57.224535 0.542333 BFGS: 164 17:10:47 -57.249287 0.537868 BFGS: 165 17:10:48 -57.273765 0.532895 BFGS: 166 17:10:48 -57.297967 0.527466 BFGS: 167 17:10:48 -57.321892 0.521634 BFGS: 168 17:10:48 -57.345535 0.515460 BFGS: 169 17:10:48 -57.368889 0.509003 BFGS: 170 17:10:48 -57.391949 0.502326 BFGS: 171 17:10:48 -57.414708 0.495491 BFGS: 172 17:10:48 -57.437162 0.488560 BFGS: 173 17:10:48 -57.459306 0.481588 BFGS: 174 17:10:48 -57.481140 0.474627 BFGS: 175 17:10:48 -57.502666 0.467718 BFGS: 176 17:10:48 -57.523890 0.460891 BFGS: 177 17:10:48 -57.544827 0.454160 BFGS: 178 17:10:48 -57.565501 0.447519 BFGS: 179 17:10:48 -57.585973 0.440907 BFGS: 180 17:10:48 -57.606309 0.434337 BFGS: 181 17:10:49 -57.626666 0.427608 BFGS: 182 17:10:49 -57.647151 0.420781 BFGS: 183 17:10:49 -57.667867 0.413657 BFGS: 184 17:10:49 -57.688869 0.406319 BFGS: 185 17:10:49 -57.710207 0.398561 BFGS: 186 17:10:49 -57.731893 0.390477 BFGS: 187 17:10:49 -57.753955 0.381817 BFGS: 188 17:10:49 -57.776388 0.372687 BFGS: 189 17:10:49 -57.799233 0.362744 BFGS: 190 17:10:49 -57.822512 0.352129 BFGS: 191 17:10:49 -57.846328 0.340341 BFGS: 192 17:10:49 -57.870777 0.327657 BFGS: 193 17:10:49 -57.896083 0.313373 BFGS: 194 17:10:49 -57.922419 0.298236 BFGS: 195 17:10:49 -57.950117 0.281271 BFGS: 196 17:10:49 -57.979310 0.264149 BFGS: 197 17:10:49 -58.010405 0.259635 BFGS: 198 17:10:49 -58.043415 0.262482 BFGS: 199 17:10:49 -58.078963 0.270008 BFGS: 200 17:10:49 -58.116743 0.273573 BFGS: 201 17:10:49 -58.155533 0.286355 BFGS: 202 17:10:49 -58.195613 0.287736 BFGS: 203 17:10:49 -58.236251 0.317580 BFGS: 204 17:10:49 -58.272763 0.410556 BFGS: 205 17:10:50 -58.319861 0.412012 BFGS: 206 17:10:50 -58.369330 0.434296 BFGS: 207 17:10:50 -58.421337 0.458240 BFGS: 208 17:10:50 -58.477864 0.491271 BFGS: 209 17:10:50 -58.542106 0.533010 BFGS: 210 17:10:50 -58.618010 0.584371 BFGS: 211 17:10:50 -58.709707 0.642748 BFGS: 212 17:10:50 -58.820459 0.702852 BFGS: 213 17:10:50 -58.951234 0.757043 BFGS: 214 17:10:50 -59.099669 0.797603 BFGS: 215 17:10:50 -59.260162 0.818819 BFGS: 216 17:10:50 -59.425154 0.818502 BFGS: 217 17:10:50 -59.586944 0.798857 BFGS: 218 17:10:50 -59.735073 0.756444 BFGS: 219 17:10:50 -59.864880 0.702388 BFGS: 220 17:10:50 -59.974327 0.642246 BFGS: 221 17:10:50 -60.065601 0.582751 BFGS: 222 17:10:50 -60.141426 0.526691 BFGS: 223 17:10:50 -60.205982 0.545655 BFGS: 224 17:10:50 -60.261969 0.572712 BFGS: 225 17:10:50 -60.312613 0.597672 BFGS: 226 17:10:50 -60.359010 0.621875 BFGS: 227 17:10:50 -60.403149 0.644645 BFGS: 228 17:10:50 -60.444725 0.667925 BFGS: 229 17:10:51 -60.485275 0.690675 BFGS: 230 17:10:51 -60.531159 0.730724 BFGS: 231 17:10:51 -60.575132 0.797390 BFGS: 232 17:10:51 -60.627554 0.862575 BFGS: 233 17:10:51 -60.689911 0.927118 BFGS: 234 17:10:51 -60.762530 0.989373 BFGS: 235 17:10:51 -60.847887 1.056655 BFGS: 236 17:10:51 -60.945590 1.123098 BFGS: 237 17:10:51 -61.058025 1.195449 BFGS: 238 17:10:51 -61.184343 1.262978 BFGS: 239 17:10:51 -61.325972 1.327293 BFGS: 240 17:10:51 -61.481359 1.374454 BFGS: 241 17:10:51 -61.651285 1.402354 BFGS: 242 17:10:51 -61.831053 1.395891 BFGS: 243 17:10:51 -62.027125 1.360950 BFGS: 244 17:10:51 -62.203085 1.300063 BFGS: 245 17:10:51 -62.372558 1.221373 BFGS: 246 17:10:51 -62.519482 1.148753 BFGS: 247 17:10:51 -62.657142 1.049979 BFGS: 248 17:10:51 -62.791250 1.027319 BFGS: 249 17:10:51 -62.911098 0.999947 BFGS: 250 17:10:51 -63.030145 0.976093 BFGS: 251 17:10:51 -63.130815 0.946339 BFGS: 252 17:10:52 -63.227346 0.912590 BFGS: 253 17:10:52 -63.311844 0.880237 BFGS: 254 17:10:52 -63.391421 0.842059 BFGS: 255 17:10:52 -63.463175 0.807127 BFGS: 256 17:10:52 -63.530276 0.767238 BFGS: 257 17:10:52 -63.592132 0.730377 BFGS: 258 17:10:52 -63.650056 0.689581 BFGS: 259 17:10:52 -63.704337 0.651455 BFGS: 260 17:10:52 -63.755378 0.609607 BFGS: 261 17:10:52 -63.802844 0.571221 BFGS: 262 17:10:52 -63.845349 0.552209 BFGS: 263 17:10:52 -63.883214 0.538829 BFGS: 264 17:10:52 -63.918097 0.519465 BFGS: 265 17:10:52 -63.949377 0.496795 BFGS: 266 17:10:52 -63.978810 0.464531 BFGS: 267 17:10:52 -64.005231 0.432622 BFGS: 268 17:10:52 -64.030428 0.388934 BFGS: 269 17:10:52 -64.052985 0.350977 BFGS: 270 17:10:52 -64.074654 0.343645 BFGS: 271 17:10:52 -64.094019 0.364220 BFGS: 272 17:10:53 -64.112959 0.327475 BFGS: 273 17:10:53 -64.130391 0.315740 BFGS: 274 17:10:53 -64.143032 0.308798 BFGS: 275 17:10:53 -64.153960 0.311486 BFGS: 276 17:10:53 -64.164387 0.277755 BFGS: 277 17:10:53 -64.173556 0.217895 BFGS: 278 17:10:53 -64.181925 0.146781 BFGS: 279 17:10:53 -64.196713 0.129635 BFGS: 280 17:10:53 -64.209196 0.167326 BFGS: 281 17:10:53 -64.216780 0.135865 BFGS: 282 17:10:53 -64.221913 0.099627 BFGS: 283 17:10:53 -64.223549 0.062456 BFGS: 284 17:10:53 -64.224917 0.051827 BFGS: 285 17:10:53 -64.226010 0.029183 BFGS: 286 17:10:53 -64.226319 0.025821 BFGS: 287 17:10:53 -64.226458 0.026542 BFGS: 288 17:10:53 -64.226712 0.028271 BFGS: 289 17:10:53 -64.227212 0.025165 BFGS: 290 17:10:54 -64.227946 0.025151 BFGS: 291 17:10:54 -64.228550 0.020379 BFGS: 292 17:10:54 -64.228775 0.015762 BFGS: 293 17:10:54 -64.228814 0.008918 BFGS: 294 17:10:54 -64.228823 0.004834 BFGS: 295 17:10:54 -64.228827 0.001179 BFGS: 296 17:10:54 -64.228828 0.000206 BFGS: 297 17:10:54 -64.228828 0.000051 BFGS: 298 17:10:54 -64.228828 0.000006 BFGS: 299 17:10:54 -64.228828 0.000001 BFGS: 300 17:10:54 -64.228828 0.000000 BFGS: 301 17:10:54 -64.228828 0.000000 BFGS: 302 17:10:54 -64.228828 0.000000 Minimization converged after 302 steps. Maximum force component: 4.736944850258774e-09 eV/Angstrom Maximum stress component: 1.4139274138274176e-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 = [[3.80107532e-85 0.00000000e+00 2.23086637e-01] [5.00000000e-01 5.00000000e-01 2.76913363e-01] [0.00000000e+00 1.02120621e-34 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 7.47586856e-37] [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([[5.4169487869387565, 6.31168907482729e-35, 0.0], [-4.816188685419095e-35, 5.964023026111433, 0.0], [0.0, 0.0, 20.80291135820164]]) forces = [[-1.91961015e-31 -2.23668026e-66 -2.33898469e-09] [-6.67690488e-32 -7.77975743e-67 2.33898469e-09] [ 0.00000000e+00 0.00000000e+00 2.33898469e-09] [ 6.67690488e-32 7.77975743e-67 -2.33898469e-09] [ 9.43566129e-10 4.73694485e-09 0.00000000e+00] [-9.43566129e-10 -4.73694485e-09 0.00000000e+00] [-9.43566129e-10 4.73694485e-09 0.00000000e+00] [ 9.43566129e-10 -4.73694485e-09 0.00000000e+00] [ 2.98428510e-10 3.73874738e-10 4.09213066e-10] [-2.98428510e-10 -3.73874738e-10 4.09213066e-10] [-2.98428510e-10 3.73874738e-10 -4.09213066e-10] [ 2.98428510e-10 -3.73874738e-10 -4.09213066e-10] [-2.98428510e-10 -3.73874738e-10 -4.09213066e-10] [ 2.98428510e-10 3.73874738e-10 -4.09213066e-10] [ 2.98428510e-10 -3.73874738e-10 4.09213066e-10] [-2.98428510e-10 3.73874738e-10 4.09213066e-10] [ 1.25054138e-09 -2.38974500e-09 -2.36111219e-09] [-1.25054138e-09 2.38974500e-09 -2.36111219e-09] [-1.25054138e-09 -2.38974500e-09 2.36111219e-09] [ 1.25054138e-09 2.38974500e-09 2.36111219e-09] [-1.25054138e-09 2.38974500e-09 2.36111219e-09] [ 1.25054138e-09 -2.38974500e-09 2.36111219e-09] [ 1.25054138e-09 2.38974500e-09 -2.36111219e-09] [-1.25054138e-09 -2.38974500e-09 -2.36111219e-09]] stress = [4.14575605e-11 1.41392741e-10 9.22011752e-11 0.00000000e+00 0.00000000e+00 4.88355843e-32] 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