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 14:53:38 184.865830 36.850631 BFGS: 1 14:53:38 138.357781 30.605463 BFGS: 2 14:53:38 102.460209 25.929845 BFGS: 3 14:53:38 73.274753 21.831840 BFGS: 4 14:53:38 52.182556 19.082541 BFGS: 5 14:53:38 35.790462 16.993254 BFGS: 6 14:53:38 22.703544 15.472548 BFGS: 7 14:53:38 11.812588 14.187577 BFGS: 8 14:53:38 2.715231 12.983630 BFGS: 9 14:53:38 -5.049376 11.753070 BFGS: 10 14:53:38 -12.029149 10.661977 BFGS: 11 14:53:38 -18.430000 9.645046 BFGS: 12 14:53:38 -23.899564 8.644928 BFGS: 13 14:53:38 -28.140639 7.767310 BFGS: 14 14:53:38 -31.545800 6.981548 BFGS: 15 14:53:38 -34.423389 6.487008 BFGS: 16 14:53:38 -36.985979 6.236830 BFGS: 17 14:53:38 -39.383418 5.985794 BFGS: 18 14:53:38 -41.726868 5.694779 BFGS: 19 14:53:38 -43.967759 5.329958 BFGS: 20 14:53:38 -45.846698 4.918834 BFGS: 21 14:53:38 -47.505912 4.452561 BFGS: 22 14:53:38 -49.028399 3.931844 BFGS: 23 14:53:38 -50.464165 3.362430 BFGS: 24 14:53:38 -51.843151 3.160146 BFGS: 25 14:53:38 -53.178570 3.002553 BFGS: 26 14:53:38 -54.462670 2.810526 BFGS: 27 14:53:38 -55.589372 2.549593 BFGS: 28 14:53:38 -56.502618 2.187832 BFGS: 29 14:53:38 -57.204219 1.736302 BFGS: 30 14:53:38 -57.722549 1.258112 BFGS: 31 14:53:38 -58.101813 1.344631 BFGS: 32 14:53:38 -58.407250 1.261833 BFGS: 33 14:53:38 -58.724239 1.400532 BFGS: 34 14:53:38 -59.054723 1.581524 BFGS: 35 14:53:38 -59.365987 1.577954 BFGS: 36 14:53:38 -59.646440 1.493784 BFGS: 37 14:53:39 -59.921268 1.443641 BFGS: 38 14:53:39 -60.212571 1.345247 BFGS: 39 14:53:39 -60.529224 1.490627 BFGS: 40 14:53:39 -60.847717 1.490248 BFGS: 41 14:53:39 -61.193329 1.512727 BFGS: 42 14:53:39 -61.571175 1.529646 BFGS: 43 14:53:39 -61.954325 1.322590 BFGS: 44 14:53:39 -62.334997 1.307130 BFGS: 45 14:53:39 -62.701360 1.403246 BFGS: 46 14:53:39 -63.049915 1.439131 BFGS: 47 14:53:39 -63.382785 1.420979 BFGS: 48 14:53:39 -63.704773 1.504619 BFGS: 49 14:53:39 -64.020037 1.505542 BFGS: 50 14:53:39 -64.313092 1.311915 BFGS: 51 14:53:39 -64.587866 1.050876 BFGS: 52 14:53:39 -64.858786 0.992565 BFGS: 53 14:53:39 -65.112005 0.761678 BFGS: 54 14:53:39 -65.293008 0.741591 BFGS: 55 14:53:39 -65.456703 0.676652 BFGS: 56 14:53:39 -65.607005 0.580817 BFGS: 57 14:53:39 -65.739123 0.668010 BFGS: 58 14:53:39 -65.866312 0.812780 BFGS: 59 14:53:39 -65.998526 0.999286 BFGS: 60 14:53:39 -66.140121 1.156523 BFGS: 61 14:53:39 -66.288429 1.261533 BFGS: 62 14:53:39 -66.443405 1.333073 BFGS: 63 14:53:39 -66.604044 1.418994 BFGS: 64 14:53:39 -66.770497 1.439702 BFGS: 65 14:53:39 -66.943789 1.384121 BFGS: 66 14:53:39 -67.126105 1.241299 BFGS: 67 14:53:39 -67.318764 1.001988 BFGS: 68 14:53:39 -67.523693 1.111218 BFGS: 69 14:53:39 -67.736875 1.142907 BFGS: 70 14:53:39 -67.951820 1.029910 BFGS: 71 14:53:39 -68.112867 0.780324 BFGS: 72 14:53:39 -68.240542 0.815992 BFGS: 73 14:53:40 -68.362585 0.761615 BFGS: 74 14:53:40 -68.481611 0.873182 BFGS: 75 14:53:40 -68.603368 1.208464 BFGS: 76 14:53:40 -68.733436 1.450644 BFGS: 77 14:53:40 -68.862821 1.567337 BFGS: 78 14:53:40 -69.005465 1.534900 BFGS: 79 14:53:40 -69.185456 1.374121 BFGS: 80 14:53:40 -69.426981 1.153573 BFGS: 81 14:53:40 -69.687547 1.256283 BFGS: 82 14:53:40 -69.908715 1.305282 BFGS: 83 14:53:40 -70.122420 1.116171 BFGS: 84 14:53:40 -70.308652 0.720250 BFGS: 85 14:53:40 -70.450300 0.547008 BFGS: 86 14:53:40 -70.527864 0.556530 BFGS: 87 14:53:40 -70.619420 0.523341 BFGS: 88 14:53:40 -70.688198 0.499447 BFGS: 89 14:53:40 -70.757033 0.478417 BFGS: 90 14:53:40 -70.852848 0.644884 BFGS: 91 14:53:40 -70.926416 0.672484 BFGS: 92 14:53:40 -70.999910 0.547888 BFGS: 93 14:53:40 -71.073633 0.484123 BFGS: 94 14:53:40 -71.140570 0.529278 BFGS: 95 14:53:40 -71.194987 0.545883 BFGS: 96 14:53:40 -71.265100 0.486325 BFGS: 97 14:53:40 -71.324451 0.391433 BFGS: 98 14:53:40 -71.378937 0.377044 BFGS: 99 14:53:40 -71.421082 0.335537 BFGS: 100 14:53:40 -71.459726 0.352603 BFGS: 101 14:53:40 -71.495679 0.384886 BFGS: 102 14:53:40 -71.527947 0.336682 BFGS: 103 14:53:40 -71.550347 0.245928 BFGS: 104 14:53:40 -71.566257 0.235772 BFGS: 105 14:53:40 -71.581637 0.230245 BFGS: 106 14:53:40 -71.599901 0.260013 BFGS: 107 14:53:40 -71.619323 0.261829 BFGS: 108 14:53:40 -71.637381 0.275474 BFGS: 109 14:53:40 -71.653586 0.262646 BFGS: 110 14:53:40 -71.669381 0.210143 BFGS: 111 14:53:40 -71.684377 0.196613 BFGS: 112 14:53:40 -71.697147 0.186661 BFGS: 113 14:53:41 -71.708996 0.166779 BFGS: 114 14:53:41 -71.721722 0.188429 BFGS: 115 14:53:41 -71.734220 0.230894 BFGS: 116 14:53:41 -71.744470 0.220249 BFGS: 117 14:53:41 -71.753344 0.217069 BFGS: 118 14:53:41 -71.764042 0.214392 BFGS: 119 14:53:41 -71.776817 0.207318 BFGS: 120 14:53:41 -71.789706 0.186713 BFGS: 121 14:53:41 -71.798494 0.149879 BFGS: 122 14:53:41 -71.804262 0.160284 BFGS: 123 14:53:41 -71.811439 0.163757 BFGS: 124 14:53:41 -71.820201 0.162588 BFGS: 125 14:53:41 -71.829499 0.149864 BFGS: 126 14:53:41 -71.836515 0.179647 BFGS: 127 14:53:41 -71.843419 0.194531 BFGS: 128 14:53:41 -71.851972 0.189740 BFGS: 129 14:53:41 -71.861877 0.201937 BFGS: 130 14:53:41 -71.870833 0.157433 BFGS: 131 14:53:41 -71.878145 0.137523 BFGS: 132 14:53:41 -71.885060 0.177453 BFGS: 133 14:53:41 -71.892770 0.180921 BFGS: 134 14:53:41 -71.899777 0.157813 BFGS: 135 14:53:41 -71.904733 0.125191 BFGS: 136 14:53:41 -71.907905 0.097921 BFGS: 137 14:53:41 -71.910745 0.102463 BFGS: 138 14:53:41 -71.914141 0.117501 BFGS: 139 14:53:41 -71.917983 0.107446 BFGS: 140 14:53:41 -71.921308 0.097502 BFGS: 141 14:53:41 -71.923787 0.074117 BFGS: 142 14:53:41 -71.925841 0.082177 BFGS: 143 14:53:41 -71.928224 0.086545 BFGS: 144 14:53:41 -71.931630 0.117078 BFGS: 145 14:53:41 -71.936501 0.130622 BFGS: 146 14:53:41 -71.942985 0.173183 BFGS: 147 14:53:41 -71.949645 0.185093 BFGS: 148 14:53:41 -71.955978 0.176813 BFGS: 149 14:53:41 -71.962216 0.162815 BFGS: 150 14:53:41 -71.969508 0.198737 BFGS: 151 14:53:42 -71.979522 0.224637 BFGS: 152 14:53:42 -71.993192 0.220205 BFGS: 153 14:53:42 -72.009394 0.254932 BFGS: 154 14:53:42 -72.024331 0.251589 BFGS: 155 14:53:42 -72.035901 0.220631 BFGS: 156 14:53:42 -72.044125 0.187827 BFGS: 157 14:53:42 -72.053711 0.198085 BFGS: 158 14:53:42 -72.065211 0.197687 BFGS: 159 14:53:42 -72.074971 0.152833 BFGS: 160 14:53:42 -72.081889 0.139243 BFGS: 161 14:53:42 -72.088462 0.156804 BFGS: 162 14:53:42 -72.094630 0.139480 BFGS: 163 14:53:42 -72.101520 0.128538 BFGS: 164 14:53:42 -72.107601 0.142440 BFGS: 165 14:53:42 -72.113180 0.140225 BFGS: 166 14:53:42 -72.118862 0.134790 BFGS: 167 14:53:42 -72.125351 0.115059 BFGS: 168 14:53:42 -72.131959 0.123364 BFGS: 169 14:53:42 -72.137337 0.141000 BFGS: 170 14:53:42 -72.141045 0.112529 BFGS: 171 14:53:42 -72.143973 0.083637 BFGS: 172 14:53:42 -72.147306 0.108804 BFGS: 173 14:53:42 -72.151823 0.127967 BFGS: 174 14:53:42 -72.157073 0.125762 BFGS: 175 14:53:42 -72.161349 0.098211 BFGS: 176 14:53:42 -72.163673 0.073603 BFGS: 177 14:53:42 -72.164896 0.053842 BFGS: 178 14:53:42 -72.165717 0.049121 BFGS: 179 14:53:42 -72.166458 0.047862 BFGS: 180 14:53:42 -72.167205 0.046693 BFGS: 181 14:53:42 -72.168031 0.062852 BFGS: 182 14:53:42 -72.169047 0.067694 BFGS: 183 14:53:42 -72.170313 0.064541 BFGS: 184 14:53:42 -72.171696 0.068042 BFGS: 185 14:53:42 -72.172978 0.070547 BFGS: 186 14:53:42 -72.174142 0.070628 BFGS: 187 14:53:42 -72.175337 0.066774 BFGS: 188 14:53:42 -72.176608 0.059711 BFGS: 189 14:53:42 -72.177790 0.062137 BFGS: 190 14:53:42 -72.178793 0.063112 BFGS: 191 14:53:42 -72.179865 0.072095 BFGS: 192 14:53:42 -72.181474 0.085779 BFGS: 193 14:53:42 -72.183949 0.089370 BFGS: 194 14:53:42 -72.187163 0.088577 BFGS: 195 14:53:42 -72.190419 0.104448 BFGS: 196 14:53:42 -72.193226 0.104375 BFGS: 197 14:53:42 -72.195640 0.100419 BFGS: 198 14:53:42 -72.198507 0.087264 BFGS: 199 14:53:42 -72.201749 0.090330 BFGS: 200 14:53:42 -72.203887 0.077740 BFGS: 201 14:53:42 -72.204850 0.049937 BFGS: 202 14:53:42 -72.205411 0.034448 BFGS: 203 14:53:42 -72.205724 0.031197 BFGS: 204 14:53:42 -72.205962 0.027433 BFGS: 205 14:53:42 -72.206207 0.026571 BFGS: 206 14:53:42 -72.206516 0.031326 BFGS: 207 14:53:42 -72.206857 0.033257 BFGS: 208 14:53:42 -72.207163 0.031560 BFGS: 209 14:53:42 -72.207402 0.028884 BFGS: 210 14:53:42 -72.207585 0.021249 BFGS: 211 14:53:42 -72.207712 0.015074 BFGS: 212 14:53:42 -72.207789 0.012814 BFGS: 213 14:53:42 -72.207844 0.011303 BFGS: 214 14:53:42 -72.207904 0.012374 BFGS: 215 14:53:42 -72.207984 0.014118 BFGS: 216 14:53:42 -72.208085 0.016818 BFGS: 217 14:53:42 -72.208193 0.021110 BFGS: 218 14:53:42 -72.208295 0.022450 BFGS: 219 14:53:42 -72.208382 0.018580 BFGS: 220 14:53:42 -72.208441 0.010531 BFGS: 221 14:53:42 -72.208473 0.007880 BFGS: 222 14:53:42 -72.208491 0.007272 BFGS: 223 14:53:42 -72.208509 0.006785 BFGS: 224 14:53:42 -72.208538 0.008657 BFGS: 225 14:53:42 -72.208582 0.010605 BFGS: 226 14:53:42 -72.208637 0.013060 BFGS: 227 14:53:43 -72.208690 0.012496 BFGS: 228 14:53:43 -72.208738 0.009542 BFGS: 229 14:53:43 -72.208778 0.008591 BFGS: 230 14:53:43 -72.208810 0.007246 BFGS: 231 14:53:43 -72.208831 0.007486 BFGS: 232 14:53:43 -72.208846 0.007629 BFGS: 233 14:53:43 -72.208860 0.006576 BFGS: 234 14:53:43 -72.208874 0.006429 BFGS: 235 14:53:43 -72.208885 0.004854 BFGS: 236 14:53:43 -72.208892 0.004395 BFGS: 237 14:53:43 -72.208897 0.003669 BFGS: 238 14:53:43 -72.208904 0.004050 BFGS: 239 14:53:43 -72.208913 0.005451 BFGS: 240 14:53:43 -72.208920 0.004815 BFGS: 241 14:53:43 -72.208926 0.003597 BFGS: 242 14:53:43 -72.208932 0.003565 BFGS: 243 14:53:43 -72.208938 0.005095 BFGS: 244 14:53:43 -72.208945 0.005708 BFGS: 245 14:53:43 -72.208954 0.005575 BFGS: 246 14:53:43 -72.208963 0.005341 BFGS: 247 14:53:43 -72.208974 0.004879 BFGS: 248 14:53:43 -72.208984 0.003370 BFGS: 249 14:53:43 -72.208989 0.002406 BFGS: 250 14:53:43 -72.208990 0.001668 BFGS: 251 14:53:43 -72.208991 0.001414 BFGS: 252 14:53:43 -72.208991 0.001241 BFGS: 253 14:53:43 -72.208992 0.001493 BFGS: 254 14:53:43 -72.208993 0.001746 BFGS: 255 14:53:43 -72.208993 0.001404 BFGS: 256 14:53:43 -72.208994 0.000644 BFGS: 257 14:53:43 -72.208994 0.000446 BFGS: 258 14:53:43 -72.208994 0.000450 BFGS: 259 14:53:43 -72.208994 0.000447 BFGS: 260 14:53:43 -72.208994 0.000433 BFGS: 261 14:53:43 -72.208994 0.000397 BFGS: 262 14:53:43 -72.208994 0.000621 BFGS: 263 14:53:43 -72.208995 0.000744 BFGS: 264 14:53:43 -72.208995 0.000564 BFGS: 265 14:53:43 -72.208995 0.000203 BFGS: 266 14:53:43 -72.208995 0.000025 BFGS: 267 14:53:43 -72.208995 0.000005 BFGS: 268 14:53:43 -72.208995 0.000001 BFGS: 269 14:53:43 -72.208995 0.000000 BFGS: 270 14:53:43 -72.208995 0.000000 BFGS: 271 14:53:43 -72.208995 0.000000 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