element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 16:37:25 184.865830 36.8506 BFGS: 1 16:37:26 138.357781 30.6055 BFGS: 2 16:37:26 102.460209 25.9298 BFGS: 3 16:37:26 73.274753 21.8318 BFGS: 4 16:37:26 52.182556 19.0825 BFGS: 5 16:37:26 35.790462 16.9933 BFGS: 6 16:37:26 22.703544 15.4725 BFGS: 7 16:37:26 11.812588 14.1876 BFGS: 8 16:37:26 2.715231 12.9836 BFGS: 9 16:37:26 -5.049376 11.7531 BFGS: 10 16:37:26 -12.029149 10.6620 BFGS: 11 16:37:26 -18.430000 9.6450 BFGS: 12 16:37:26 -23.899564 8.6449 BFGS: 13 16:37:26 -28.140639 7.7673 BFGS: 14 16:37:26 -31.545800 6.9815 BFGS: 15 16:37:26 -34.423389 6.4870 BFGS: 16 16:37:26 -36.985979 6.2368 BFGS: 17 16:37:26 -39.383418 5.9858 BFGS: 18 16:37:26 -41.726868 5.6948 BFGS: 19 16:37:26 -43.967759 5.3300 BFGS: 20 16:37:26 -45.846698 4.9188 BFGS: 21 16:37:26 -47.505912 4.4526 BFGS: 22 16:37:26 -49.028399 3.9318 BFGS: 23 16:37:26 -50.464165 3.3624 BFGS: 24 16:37:26 -51.843151 3.1601 BFGS: 25 16:37:26 -53.178570 3.0026 BFGS: 26 16:37:26 -54.462670 2.8105 BFGS: 27 16:37:26 -55.589372 2.5496 BFGS: 28 16:37:26 -56.502618 2.1878 BFGS: 29 16:37:26 -57.204219 1.7363 BFGS: 30 16:37:26 -57.722549 1.2581 BFGS: 31 16:37:26 -58.101813 1.3446 BFGS: 32 16:37:26 -58.407250 1.2618 BFGS: 33 16:37:26 -58.724239 1.4005 BFGS: 34 16:37:26 -59.054723 1.5815 BFGS: 35 16:37:26 -59.365987 1.5780 BFGS: 36 16:37:26 -59.646440 1.4938 BFGS: 37 16:37:26 -59.921268 1.4436 BFGS: 38 16:37:26 -60.212571 1.3452 BFGS: 39 16:37:26 -60.529224 1.4906 BFGS: 40 16:37:26 -60.847717 1.4902 BFGS: 41 16:37:26 -61.193329 1.5127 BFGS: 42 16:37:26 -61.571175 1.5296 BFGS: 43 16:37:26 -61.954325 1.3226 BFGS: 44 16:37:26 -62.334997 1.3071 BFGS: 45 16:37:26 -62.701360 1.4032 BFGS: 46 16:37:26 -63.049915 1.4391 BFGS: 47 16:37:26 -63.382785 1.4210 BFGS: 48 16:37:26 -63.704773 1.5046 BFGS: 49 16:37:26 -64.020037 1.5055 BFGS: 50 16:37:26 -64.313092 1.3119 BFGS: 51 16:37:26 -64.587866 1.0509 BFGS: 52 16:37:26 -64.858786 0.9926 BFGS: 53 16:37:26 -65.112005 0.7617 BFGS: 54 16:37:26 -65.293008 0.7416 BFGS: 55 16:37:26 -65.456703 0.6767 BFGS: 56 16:37:26 -65.607005 0.5808 BFGS: 57 16:37:26 -65.739123 0.6680 BFGS: 58 16:37:26 -65.866312 0.8128 BFGS: 59 16:37:26 -65.998526 0.9993 BFGS: 60 16:37:26 -66.140121 1.1565 BFGS: 61 16:37:26 -66.288429 1.2615 BFGS: 62 16:37:26 -66.443405 1.3331 BFGS: 63 16:37:26 -66.604044 1.4190 BFGS: 64 16:37:26 -66.770497 1.4397 BFGS: 65 16:37:26 -66.943789 1.3841 BFGS: 66 16:37:27 -67.126105 1.2413 BFGS: 67 16:37:27 -67.318764 1.0020 BFGS: 68 16:37:27 -67.523693 1.1112 BFGS: 69 16:37:27 -67.736875 1.1429 BFGS: 70 16:37:27 -67.951820 1.0299 BFGS: 71 16:37:27 -68.112867 0.7803 BFGS: 72 16:37:27 -68.240542 0.8160 BFGS: 73 16:37:27 -68.362585 0.7616 BFGS: 74 16:37:27 -68.481611 0.8732 BFGS: 75 16:37:27 -68.603368 1.2085 BFGS: 76 16:37:27 -68.733436 1.4506 BFGS: 77 16:37:27 -68.862821 1.5673 BFGS: 78 16:37:27 -69.005465 1.5349 BFGS: 79 16:37:27 -69.185456 1.3741 BFGS: 80 16:37:27 -69.426981 1.1536 BFGS: 81 16:37:27 -69.687547 1.2563 BFGS: 82 16:37:27 -69.908715 1.3053 BFGS: 83 16:37:27 -70.122420 1.1162 BFGS: 84 16:37:27 -70.308652 0.7203 BFGS: 85 16:37:27 -70.450300 0.5470 BFGS: 86 16:37:27 -70.527864 0.5565 BFGS: 87 16:37:27 -70.619420 0.5233 BFGS: 88 16:37:27 -70.688198 0.4994 BFGS: 89 16:37:27 -70.757033 0.4784 BFGS: 90 16:37:27 -70.852848 0.6449 BFGS: 91 16:37:27 -70.926416 0.6725 BFGS: 92 16:37:27 -70.999910 0.5479 BFGS: 93 16:37:27 -71.073633 0.4841 BFGS: 94 16:37:27 -71.140570 0.5293 BFGS: 95 16:37:27 -71.194987 0.5459 BFGS: 96 16:37:27 -71.265100 0.4863 BFGS: 97 16:37:27 -71.324451 0.3914 BFGS: 98 16:37:27 -71.378937 0.3770 BFGS: 99 16:37:27 -71.421082 0.3355 BFGS: 100 16:37:27 -71.459726 0.3526 BFGS: 101 16:37:27 -71.495679 0.3849 BFGS: 102 16:37:27 -71.527947 0.3367 BFGS: 103 16:37:27 -71.550347 0.2459 BFGS: 104 16:37:27 -71.566257 0.2358 BFGS: 105 16:37:27 -71.581637 0.2302 BFGS: 106 16:37:27 -71.599901 0.2600 BFGS: 107 16:37:27 -71.619323 0.2618 BFGS: 108 16:37:27 -71.637381 0.2755 BFGS: 109 16:37:27 -71.653586 0.2626 BFGS: 110 16:37:27 -71.669381 0.2101 BFGS: 111 16:37:27 -71.684377 0.1966 BFGS: 112 16:37:27 -71.697147 0.1867 BFGS: 113 16:37:27 -71.708996 0.1668 BFGS: 114 16:37:27 -71.721722 0.1884 BFGS: 115 16:37:27 -71.734220 0.2309 BFGS: 116 16:37:27 -71.744470 0.2202 BFGS: 117 16:37:27 -71.753344 0.2171 BFGS: 118 16:37:27 -71.764042 0.2144 BFGS: 119 16:37:28 -71.776817 0.2073 BFGS: 120 16:37:28 -71.789706 0.1867 BFGS: 121 16:37:28 -71.798494 0.1499 BFGS: 122 16:37:28 -71.804262 0.1603 BFGS: 123 16:37:28 -71.811439 0.1638 BFGS: 124 16:37:28 -71.820201 0.1626 BFGS: 125 16:37:28 -71.829499 0.1499 BFGS: 126 16:37:28 -71.836515 0.1796 BFGS: 127 16:37:28 -71.843419 0.1945 BFGS: 128 16:37:28 -71.851972 0.1897 BFGS: 129 16:37:28 -71.861877 0.2019 BFGS: 130 16:37:28 -71.870833 0.1574 BFGS: 131 16:37:28 -71.878145 0.1375 BFGS: 132 16:37:28 -71.885060 0.1775 BFGS: 133 16:37:28 -71.892770 0.1809 BFGS: 134 16:37:28 -71.899777 0.1578 BFGS: 135 16:37:28 -71.904733 0.1252 BFGS: 136 16:37:28 -71.907905 0.0979 BFGS: 137 16:37:28 -71.910745 0.1025 BFGS: 138 16:37:28 -71.914141 0.1175 BFGS: 139 16:37:28 -71.917983 0.1074 BFGS: 140 16:37:28 -71.921308 0.0975 BFGS: 141 16:37:28 -71.923787 0.0741 BFGS: 142 16:37:28 -71.925841 0.0822 BFGS: 143 16:37:28 -71.928224 0.0865 BFGS: 144 16:37:28 -71.931630 0.1171 BFGS: 145 16:37:28 -71.936501 0.1306 BFGS: 146 16:37:28 -71.942985 0.1732 BFGS: 147 16:37:28 -71.949645 0.1851 BFGS: 148 16:37:28 -71.955978 0.1768 BFGS: 149 16:37:28 -71.962216 0.1628 BFGS: 150 16:37:28 -71.969508 0.1987 BFGS: 151 16:37:28 -71.979522 0.2246 BFGS: 152 16:37:28 -71.993192 0.2202 BFGS: 153 16:37:28 -72.009394 0.2549 BFGS: 154 16:37:28 -72.024331 0.2516 BFGS: 155 16:37:28 -72.035901 0.2206 BFGS: 156 16:37:28 -72.044125 0.1878 BFGS: 157 16:37:28 -72.053711 0.1981 BFGS: 158 16:37:28 -72.065211 0.1977 BFGS: 159 16:37:28 -72.074971 0.1528 BFGS: 160 16:37:28 -72.081889 0.1392 BFGS: 161 16:37:28 -72.088462 0.1568 BFGS: 162 16:37:28 -72.094630 0.1395 BFGS: 163 16:37:28 -72.101520 0.1285 BFGS: 164 16:37:28 -72.107601 0.1424 BFGS: 165 16:37:28 -72.113180 0.1402 BFGS: 166 16:37:28 -72.118862 0.1348 BFGS: 167 16:37:28 -72.125351 0.1151 BFGS: 168 16:37:28 -72.131959 0.1234 BFGS: 169 16:37:28 -72.137337 0.1410 BFGS: 170 16:37:28 -72.141045 0.1125 BFGS: 171 16:37:28 -72.143973 0.0836 BFGS: 172 16:37:28 -72.147306 0.1088 BFGS: 173 16:37:28 -72.151823 0.1280 BFGS: 174 16:37:29 -72.157073 0.1258 BFGS: 175 16:37:29 -72.161349 0.0982 BFGS: 176 16:37:29 -72.163673 0.0736 BFGS: 177 16:37:29 -72.164896 0.0538 BFGS: 178 16:37:29 -72.165717 0.0491 BFGS: 179 16:37:29 -72.166458 0.0479 BFGS: 180 16:37:29 -72.167205 0.0467 BFGS: 181 16:37:29 -72.168031 0.0629 BFGS: 182 16:37:29 -72.169047 0.0677 BFGS: 183 16:37:29 -72.170313 0.0645 BFGS: 184 16:37:29 -72.171696 0.0680 BFGS: 185 16:37:29 -72.172978 0.0705 BFGS: 186 16:37:29 -72.174142 0.0706 BFGS: 187 16:37:29 -72.175337 0.0668 BFGS: 188 16:37:29 -72.176608 0.0597 BFGS: 189 16:37:29 -72.177790 0.0621 BFGS: 190 16:37:29 -72.178793 0.0631 BFGS: 191 16:37:29 -72.179865 0.0721 BFGS: 192 16:37:29 -72.181474 0.0858 BFGS: 193 16:37:29 -72.183949 0.0894 BFGS: 194 16:37:29 -72.187163 0.0886 BFGS: 195 16:37:29 -72.190419 0.1044 BFGS: 196 16:37:29 -72.193226 0.1044 BFGS: 197 16:37:29 -72.195640 0.1004 BFGS: 198 16:37:29 -72.198507 0.0873 BFGS: 199 16:37:29 -72.201749 0.0903 BFGS: 200 16:37:29 -72.203887 0.0777 BFGS: 201 16:37:29 -72.204850 0.0499 BFGS: 202 16:37:29 -72.205411 0.0344 BFGS: 203 16:37:29 -72.205724 0.0312 BFGS: 204 16:37:29 -72.205962 0.0274 BFGS: 205 16:37:29 -72.206207 0.0266 BFGS: 206 16:37:29 -72.206516 0.0313 BFGS: 207 16:37:29 -72.206857 0.0333 BFGS: 208 16:37:29 -72.207163 0.0316 BFGS: 209 16:37:29 -72.207402 0.0289 BFGS: 210 16:37:29 -72.207585 0.0212 BFGS: 211 16:37:29 -72.207712 0.0151 BFGS: 212 16:37:29 -72.207789 0.0128 BFGS: 213 16:37:29 -72.207844 0.0113 BFGS: 214 16:37:29 -72.207904 0.0124 BFGS: 215 16:37:29 -72.207984 0.0141 BFGS: 216 16:37:29 -72.208085 0.0168 BFGS: 217 16:37:29 -72.208193 0.0211 BFGS: 218 16:37:29 -72.208295 0.0225 BFGS: 219 16:37:29 -72.208382 0.0186 BFGS: 220 16:37:29 -72.208441 0.0105 BFGS: 221 16:37:29 -72.208473 0.0079 BFGS: 222 16:37:29 -72.208491 0.0073 BFGS: 223 16:37:29 -72.208509 0.0068 BFGS: 224 16:37:29 -72.208538 0.0087 BFGS: 225 16:37:30 -72.208582 0.0106 BFGS: 226 16:37:30 -72.208637 0.0131 BFGS: 227 16:37:30 -72.208690 0.0125 BFGS: 228 16:37:30 -72.208738 0.0095 BFGS: 229 16:37:30 -72.208778 0.0086 BFGS: 230 16:37:30 -72.208810 0.0072 BFGS: 231 16:37:30 -72.208831 0.0075 BFGS: 232 16:37:30 -72.208846 0.0076 BFGS: 233 16:37:30 -72.208860 0.0066 BFGS: 234 16:37:30 -72.208874 0.0064 BFGS: 235 16:37:30 -72.208885 0.0049 BFGS: 236 16:37:30 -72.208892 0.0044 BFGS: 237 16:37:30 -72.208897 0.0037 BFGS: 238 16:37:30 -72.208904 0.0040 BFGS: 239 16:37:30 -72.208913 0.0055 BFGS: 240 16:37:30 -72.208920 0.0048 BFGS: 241 16:37:30 -72.208926 0.0036 BFGS: 242 16:37:30 -72.208932 0.0036 BFGS: 243 16:37:30 -72.208938 0.0051 BFGS: 244 16:37:30 -72.208945 0.0057 BFGS: 245 16:37:30 -72.208954 0.0056 BFGS: 246 16:37:30 -72.208963 0.0053 BFGS: 247 16:37:30 -72.208974 0.0049 BFGS: 248 16:37:30 -72.208984 0.0034 BFGS: 249 16:37:30 -72.208989 0.0024 BFGS: 250 16:37:30 -72.208990 0.0017 BFGS: 251 16:37:30 -72.208991 0.0014 BFGS: 252 16:37:30 -72.208991 0.0012 BFGS: 253 16:37:30 -72.208992 0.0015 BFGS: 254 16:37:30 -72.208993 0.0017 BFGS: 255 16:37:30 -72.208993 0.0014 BFGS: 256 16:37:30 -72.208994 0.0006 BFGS: 257 16:37:30 -72.208994 0.0004 BFGS: 258 16:37:30 -72.208994 0.0005 BFGS: 259 16:37:30 -72.208994 0.0004 BFGS: 260 16:37:30 -72.208994 0.0004 BFGS: 261 16:37:30 -72.208994 0.0004 BFGS: 262 16:37:30 -72.208994 0.0006 BFGS: 263 16:37:30 -72.208995 0.0007 BFGS: 264 16:37:30 -72.208995 0.0006 BFGS: 265 16:37:30 -72.208995 0.0002 BFGS: 266 16:37:30 -72.208995 0.0000 BFGS: 267 16:37:30 -72.208995 0.0000 BFGS: 268 16:37:30 -72.208995 0.0000 BFGS: 269 16:37:30 -72.208995 0.0000 BFGS: 270 16:37:30 -72.208995 0.0000 BFGS: 271 16:37:30 -72.208995 0.0000 Minimization converged after 271 steps. Maximum force component: 8.646833029687829e-09 eV/Angstrom Maximum stress component: 5.887647213920319e-11 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', 'S', 'S', 'S', 'S'] basis = [[0.39402747 0.78547345 0.33275023] [0.60597253 0.21452655 0.66724977] [0.26560183 0.04180212 0.5416164 ] [0.73439817 0.95819788 0.4583836 ] [0.16013967 0.71035797 0.40102915] [0.83986033 0.28964203 0.59897085] [0.11024723 0.54028666 0.70769019] [0.88975277 0.45971334 0.29230981] [0.04670546 0.07441466 0.60662524] [0.95329454 0.92558534 0.39337476] [0.18998176 0.97526678 0.84834152] [0.81001824 0.02473322 0.15165848] [0.04584499 0.89427093 0.13132749] [0.95415501 0.10572907 0.86867251] [0.10465902 0.41923519 0.00132176] [0.89534098 0.58076481 0.99867824] [0.25252367 0.71241428 0.13040389] [0.74747633 0.28758572 0.86959611] [0.32184421 0.41017241 0.91619559] [0.67815579 0.58982759 0.08380441] [0.47065243 0.73476388 0.05277563] [0.52934757 0.26523612 0.94722437] [0.40754808 0.94519091 0.78050745] [0.59245192 0.05480909 0.21949255] [0.5291954 0.72887494 0.57545982] [0.4708046 0.27112506 0.42454018] [0.3218688 0.49630416 0.63456697] [0.6781312 0.50369584 0.36543303]] cellpar = Cell([[14.20819548679252, 1.2001428804746568, -0.06486921692579675], [-0.37680470786345327, 5.506017485950942, 0.0823328141645568], [0.9501180010109623, 2.212090432064072, 10.57605065084714]]) forces = [[ 4.35806303e-09 1.98001268e-11 6.32059246e-09] [-4.35806303e-09 -1.98001268e-11 -6.32059246e-09] [-4.28182838e-09 -4.06256064e-10 3.48193946e-10] [ 4.28182838e-09 4.06256064e-10 -3.48193946e-10] [ 1.60195927e-09 -1.93514181e-11 -8.64683303e-09] [-1.60195927e-09 1.93514181e-11 8.64683303e-09] [ 4.56630532e-09 2.72778637e-09 3.07910850e-09] [-4.56630532e-09 -2.72778637e-09 -3.07910850e-09] [ 4.19203601e-09 -1.10994410e-09 6.58329931e-09] [-4.19203601e-09 1.10994410e-09 -6.58329931e-09] [ 5.35266559e-09 5.64428304e-09 -3.21314883e-09] [-5.35266559e-09 -5.64428304e-09 3.21314883e-09] [ 1.74359732e-09 -1.45162988e-09 6.19793164e-09] [-1.74359732e-09 1.45162988e-09 -6.19793164e-09] [ 2.85020584e-11 -9.73003622e-12 -2.41375193e-09] [-2.85020584e-11 9.73003622e-12 2.41375193e-09] [-6.75920966e-09 4.83619981e-10 1.59528078e-09] [ 6.75920966e-09 -4.83619981e-10 -1.59528078e-09] [-2.89720157e-09 -3.98435668e-09 -2.38597932e-09] [ 2.89720157e-09 3.98435668e-09 2.38597932e-09] [ 3.39768509e-09 7.33308859e-09 -4.03934801e-09] [-3.39768509e-09 -7.33308859e-09 4.03934801e-09] [-4.23239482e-10 2.17716250e-09 3.46640541e-09] [ 4.23239482e-10 -2.17716250e-09 -3.46640541e-09] [-3.55689071e-09 -1.75265314e-09 6.94178381e-10] [ 3.55689071e-09 1.75265314e-09 -6.94178381e-10] [-4.55042393e-09 -2.11234032e-09 3.31750390e-09] [ 4.55042393e-09 2.11234032e-09 -3.31750390e-09]] stress = [ 2.60143003e-11 -3.70746818e-11 -1.72121506e-11 -1.12099520e-11 -2.87548412e-12 -5.88764721e-11] energy per atom = -2.5788926739628146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0