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 15:00:06 184.865830 36.850631 BFGS: 1 15:00:06 138.357781 30.605463 BFGS: 2 15:00:07 102.460209 25.929845 BFGS: 3 15:00:07 73.274753 21.831840 BFGS: 4 15:00:07 52.182556 19.082541 BFGS: 5 15:00:07 35.790462 16.993254 BFGS: 6 15:00:07 22.703544 15.472548 BFGS: 7 15:00:07 11.812588 14.187577 BFGS: 8 15:00:07 2.715231 12.983630 BFGS: 9 15:00:07 -5.049376 11.753070 BFGS: 10 15:00:07 -12.029149 10.661977 BFGS: 11 15:00:07 -18.430000 9.645046 BFGS: 12 15:00:07 -23.899564 8.644928 BFGS: 13 15:00:07 -28.140639 7.767310 BFGS: 14 15:00:07 -31.545800 6.981548 BFGS: 15 15:00:07 -34.423389 6.487008 BFGS: 16 15:00:07 -36.985979 6.236830 BFGS: 17 15:00:07 -39.383418 5.985794 BFGS: 18 15:00:07 -41.726868 5.694779 BFGS: 19 15:00:07 -43.967759 5.329958 BFGS: 20 15:00:07 -45.846698 4.918834 BFGS: 21 15:00:07 -47.505912 4.452561 BFGS: 22 15:00:07 -49.028399 3.931844 BFGS: 23 15:00:07 -50.464165 3.362430 BFGS: 24 15:00:07 -51.843151 3.160146 BFGS: 25 15:00:07 -53.178570 3.002553 BFGS: 26 15:00:07 -54.462670 2.810526 BFGS: 27 15:00:07 -55.589372 2.549593 BFGS: 28 15:00:07 -56.502618 2.187832 BFGS: 29 15:00:07 -57.204219 1.736302 BFGS: 30 15:00:07 -57.722549 1.258112 BFGS: 31 15:00:07 -58.101813 1.344631 BFGS: 32 15:00:07 -58.407250 1.261833 BFGS: 33 15:00:07 -58.724239 1.400532 BFGS: 34 15:00:07 -59.054723 1.581524 BFGS: 35 15:00:07 -59.365987 1.577954 BFGS: 36 15:00:07 -59.646440 1.493784 BFGS: 37 15:00:07 -59.921268 1.443641 BFGS: 38 15:00:07 -60.212571 1.345247 BFGS: 39 15:00:07 -60.529224 1.490627 BFGS: 40 15:00:07 -60.847717 1.490248 BFGS: 41 15:00:07 -61.193329 1.512727 BFGS: 42 15:00:07 -61.571175 1.529646 BFGS: 43 15:00:07 -61.954325 1.322590 BFGS: 44 15:00:07 -62.334997 1.307130 BFGS: 45 15:00:07 -62.701360 1.403246 BFGS: 46 15:00:07 -63.049915 1.439131 BFGS: 47 15:00:07 -63.382785 1.420979 BFGS: 48 15:00:07 -63.704773 1.504619 BFGS: 49 15:00:07 -64.020037 1.505542 BFGS: 50 15:00:07 -64.313092 1.311915 BFGS: 51 15:00:07 -64.587866 1.050876 BFGS: 52 15:00:07 -64.858786 0.992565 BFGS: 53 15:00:07 -65.112005 0.761678 BFGS: 54 15:00:07 -65.293008 0.741591 BFGS: 55 15:00:07 -65.456703 0.676652 BFGS: 56 15:00:07 -65.607005 0.580817 BFGS: 57 15:00:08 -65.739123 0.668010 BFGS: 58 15:00:08 -65.866312 0.812780 BFGS: 59 15:00:08 -65.998526 0.999286 BFGS: 60 15:00:08 -66.140121 1.156523 BFGS: 61 15:00:08 -66.288429 1.261533 BFGS: 62 15:00:08 -66.443405 1.333073 BFGS: 63 15:00:08 -66.604044 1.418994 BFGS: 64 15:00:08 -66.770497 1.439702 BFGS: 65 15:00:08 -66.943789 1.384121 BFGS: 66 15:00:08 -67.126105 1.241299 BFGS: 67 15:00:08 -67.318764 1.001988 BFGS: 68 15:00:08 -67.523693 1.111218 BFGS: 69 15:00:08 -67.736875 1.142907 BFGS: 70 15:00:08 -67.951820 1.029910 BFGS: 71 15:00:08 -68.112867 0.780324 BFGS: 72 15:00:08 -68.240542 0.815992 BFGS: 73 15:00:08 -68.362585 0.761615 BFGS: 74 15:00:08 -68.481611 0.873182 BFGS: 75 15:00:08 -68.603368 1.208464 BFGS: 76 15:00:08 -68.733436 1.450644 BFGS: 77 15:00:08 -68.862821 1.567337 BFGS: 78 15:00:08 -69.005465 1.534900 BFGS: 79 15:00:08 -69.185456 1.374121 BFGS: 80 15:00:08 -69.426981 1.153573 BFGS: 81 15:00:08 -69.687547 1.256283 BFGS: 82 15:00:08 -69.908715 1.305282 BFGS: 83 15:00:08 -70.122420 1.116171 BFGS: 84 15:00:08 -70.308652 0.720250 BFGS: 85 15:00:08 -70.450300 0.547008 BFGS: 86 15:00:08 -70.527864 0.556530 BFGS: 87 15:00:08 -70.619420 0.523341 BFGS: 88 15:00:08 -70.688198 0.499447 BFGS: 89 15:00:08 -70.757033 0.478417 BFGS: 90 15:00:08 -70.852848 0.644884 BFGS: 91 15:00:08 -70.926416 0.672484 BFGS: 92 15:00:08 -70.999910 0.547888 BFGS: 93 15:00:08 -71.073633 0.484123 BFGS: 94 15:00:08 -71.140570 0.529278 BFGS: 95 15:00:08 -71.194987 0.545883 BFGS: 96 15:00:08 -71.265100 0.486325 BFGS: 97 15:00:08 -71.324451 0.391433 BFGS: 98 15:00:08 -71.378937 0.377044 BFGS: 99 15:00:08 -71.421082 0.335537 BFGS: 100 15:00:08 -71.459726 0.352603 BFGS: 101 15:00:08 -71.495679 0.384886 BFGS: 102 15:00:08 -71.527947 0.336682 BFGS: 103 15:00:08 -71.550347 0.245928 BFGS: 104 15:00:08 -71.566257 0.235772 BFGS: 105 15:00:08 -71.581637 0.230245 BFGS: 106 15:00:08 -71.599901 0.260013 BFGS: 107 15:00:08 -71.619323 0.261829 BFGS: 108 15:00:08 -71.637381 0.275474 BFGS: 109 15:00:08 -71.653586 0.262646 BFGS: 110 15:00:08 -71.669381 0.210143 BFGS: 111 15:00:08 -71.684377 0.196613 BFGS: 112 15:00:08 -71.697147 0.186661 BFGS: 113 15:00:08 -71.708996 0.166779 BFGS: 114 15:00:08 -71.721722 0.188429 BFGS: 115 15:00:08 -71.734220 0.230894 BFGS: 116 15:00:08 -71.744470 0.220249 BFGS: 117 15:00:08 -71.753344 0.217069 BFGS: 118 15:00:08 -71.764042 0.214392 BFGS: 119 15:00:08 -71.776817 0.207318 BFGS: 120 15:00:08 -71.789706 0.186713 BFGS: 121 15:00:08 -71.798494 0.149879 BFGS: 122 15:00:08 -71.804262 0.160284 BFGS: 123 15:00:08 -71.811439 0.163757 BFGS: 124 15:00:08 -71.820201 0.162588 BFGS: 125 15:00:08 -71.829499 0.149864 BFGS: 126 15:00:08 -71.836515 0.179647 BFGS: 127 15:00:08 -71.843419 0.194531 BFGS: 128 15:00:09 -71.851972 0.189740 BFGS: 129 15:00:09 -71.861877 0.201937 BFGS: 130 15:00:09 -71.870833 0.157433 BFGS: 131 15:00:09 -71.878145 0.137523 BFGS: 132 15:00:09 -71.885060 0.177453 BFGS: 133 15:00:09 -71.892770 0.180921 BFGS: 134 15:00:09 -71.899777 0.157813 BFGS: 135 15:00:09 -71.904733 0.125191 BFGS: 136 15:00:09 -71.907905 0.097921 BFGS: 137 15:00:09 -71.910745 0.102463 BFGS: 138 15:00:09 -71.914141 0.117501 BFGS: 139 15:00:09 -71.917983 0.107446 BFGS: 140 15:00:09 -71.921308 0.097502 BFGS: 141 15:00:09 -71.923787 0.074117 BFGS: 142 15:00:09 -71.925841 0.082177 BFGS: 143 15:00:09 -71.928224 0.086545 BFGS: 144 15:00:09 -71.931630 0.117078 BFGS: 145 15:00:09 -71.936501 0.130622 BFGS: 146 15:00:09 -71.942985 0.173183 BFGS: 147 15:00:09 -71.949645 0.185093 BFGS: 148 15:00:09 -71.955978 0.176813 BFGS: 149 15:00:09 -71.962216 0.162815 BFGS: 150 15:00:09 -71.969508 0.198737 BFGS: 151 15:00:09 -71.979522 0.224637 BFGS: 152 15:00:09 -71.993192 0.220205 BFGS: 153 15:00:09 -72.009394 0.254932 BFGS: 154 15:00:09 -72.024331 0.251589 BFGS: 155 15:00:09 -72.035901 0.220631 BFGS: 156 15:00:09 -72.044125 0.187827 BFGS: 157 15:00:09 -72.053711 0.198085 BFGS: 158 15:00:09 -72.065211 0.197687 BFGS: 159 15:00:09 -72.074971 0.152833 BFGS: 160 15:00:09 -72.081889 0.139243 BFGS: 161 15:00:09 -72.088462 0.156804 BFGS: 162 15:00:09 -72.094630 0.139480 BFGS: 163 15:00:09 -72.101520 0.128538 BFGS: 164 15:00:09 -72.107601 0.142440 BFGS: 165 15:00:09 -72.113180 0.140225 BFGS: 166 15:00:09 -72.118862 0.134790 BFGS: 167 15:00:09 -72.125351 0.115059 BFGS: 168 15:00:09 -72.131959 0.123364 BFGS: 169 15:00:09 -72.137337 0.141000 BFGS: 170 15:00:09 -72.141045 0.112529 BFGS: 171 15:00:09 -72.143973 0.083637 BFGS: 172 15:00:09 -72.147306 0.108804 BFGS: 173 15:00:09 -72.151823 0.127967 BFGS: 174 15:00:09 -72.157073 0.125762 BFGS: 175 15:00:09 -72.161349 0.098211 BFGS: 176 15:00:09 -72.163673 0.073603 BFGS: 177 15:00:09 -72.164896 0.053842 BFGS: 178 15:00:09 -72.165717 0.049121 BFGS: 179 15:00:09 -72.166458 0.047862 BFGS: 180 15:00:09 -72.167205 0.046693 BFGS: 181 15:00:09 -72.168031 0.062852 BFGS: 182 15:00:09 -72.169047 0.067694 BFGS: 183 15:00:09 -72.170313 0.064541 BFGS: 184 15:00:09 -72.171696 0.068042 BFGS: 185 15:00:09 -72.172978 0.070547 BFGS: 186 15:00:09 -72.174142 0.070628 BFGS: 187 15:00:09 -72.175337 0.066774 BFGS: 188 15:00:09 -72.176608 0.059711 BFGS: 189 15:00:09 -72.177790 0.062137 BFGS: 190 15:00:09 -72.178793 0.063112 BFGS: 191 15:00:09 -72.179865 0.072095 BFGS: 192 15:00:09 -72.181474 0.085779 BFGS: 193 15:00:09 -72.183949 0.089370 BFGS: 194 15:00:09 -72.187163 0.088577 BFGS: 195 15:00:09 -72.190419 0.104448 BFGS: 196 15:00:09 -72.193226 0.104375 BFGS: 197 15:00:09 -72.195640 0.100419 BFGS: 198 15:00:09 -72.198507 0.087264 BFGS: 199 15:00:09 -72.201749 0.090330 BFGS: 200 15:00:09 -72.203887 0.077740 BFGS: 201 15:00:09 -72.204850 0.049937 BFGS: 202 15:00:09 -72.205411 0.034448 BFGS: 203 15:00:09 -72.205724 0.031197 BFGS: 204 15:00:09 -72.205962 0.027433 BFGS: 205 15:00:09 -72.206207 0.026571 BFGS: 206 15:00:09 -72.206516 0.031326 BFGS: 207 15:00:09 -72.206857 0.033257 BFGS: 208 15:00:09 -72.207163 0.031560 BFGS: 209 15:00:09 -72.207402 0.028884 BFGS: 210 15:00:09 -72.207585 0.021249 BFGS: 211 15:00:10 -72.207712 0.015074 BFGS: 212 15:00:10 -72.207789 0.012814 BFGS: 213 15:00:10 -72.207844 0.011303 BFGS: 214 15:00:10 -72.207904 0.012374 BFGS: 215 15:00:10 -72.207984 0.014118 BFGS: 216 15:00:10 -72.208085 0.016818 BFGS: 217 15:00:10 -72.208193 0.021110 BFGS: 218 15:00:10 -72.208295 0.022450 BFGS: 219 15:00:10 -72.208382 0.018580 BFGS: 220 15:00:10 -72.208441 0.010531 BFGS: 221 15:00:10 -72.208473 0.007880 BFGS: 222 15:00:10 -72.208491 0.007272 BFGS: 223 15:00:10 -72.208509 0.006785 BFGS: 224 15:00:10 -72.208538 0.008657 BFGS: 225 15:00:10 -72.208582 0.010605 BFGS: 226 15:00:10 -72.208637 0.013060 BFGS: 227 15:00:10 -72.208690 0.012496 BFGS: 228 15:00:10 -72.208738 0.009542 BFGS: 229 15:00:10 -72.208778 0.008591 BFGS: 230 15:00:10 -72.208810 0.007246 BFGS: 231 15:00:10 -72.208831 0.007486 BFGS: 232 15:00:10 -72.208846 0.007629 BFGS: 233 15:00:10 -72.208860 0.006576 BFGS: 234 15:00:10 -72.208874 0.006429 BFGS: 235 15:00:10 -72.208885 0.004854 BFGS: 236 15:00:10 -72.208892 0.004395 BFGS: 237 15:00:10 -72.208897 0.003669 BFGS: 238 15:00:10 -72.208904 0.004050 BFGS: 239 15:00:10 -72.208913 0.005451 BFGS: 240 15:00:10 -72.208920 0.004815 BFGS: 241 15:00:10 -72.208926 0.003597 BFGS: 242 15:00:10 -72.208932 0.003565 BFGS: 243 15:00:10 -72.208938 0.005095 BFGS: 244 15:00:10 -72.208945 0.005708 BFGS: 245 15:00:10 -72.208954 0.005575 BFGS: 246 15:00:10 -72.208963 0.005341 BFGS: 247 15:00:10 -72.208974 0.004879 BFGS: 248 15:00:10 -72.208984 0.003370 BFGS: 249 15:00:10 -72.208989 0.002406 BFGS: 250 15:00:10 -72.208990 0.001668 BFGS: 251 15:00:10 -72.208991 0.001414 BFGS: 252 15:00:10 -72.208991 0.001241 BFGS: 253 15:00:10 -72.208992 0.001493 BFGS: 254 15:00:10 -72.208993 0.001746 BFGS: 255 15:00:10 -72.208993 0.001404 BFGS: 256 15:00:10 -72.208994 0.000644 BFGS: 257 15:00:10 -72.208994 0.000446 BFGS: 258 15:00:10 -72.208994 0.000450 BFGS: 259 15:00:10 -72.208994 0.000447 BFGS: 260 15:00:10 -72.208994 0.000433 BFGS: 261 15:00:10 -72.208994 0.000397 BFGS: 262 15:00:10 -72.208994 0.000621 BFGS: 263 15:00:10 -72.208995 0.000744 BFGS: 264 15:00:10 -72.208995 0.000564 BFGS: 265 15:00:10 -72.208995 0.000203 BFGS: 266 15:00:10 -72.208995 0.000025 BFGS: 267 15:00:10 -72.208995 0.000005 BFGS: 268 15:00:10 -72.208995 0.000001 BFGS: 269 15:00:10 -72.208995 0.000000 BFGS: 270 15:00:10 -72.208995 0.000000 BFGS: 271 15:00:10 -72.208995 0.000000 Minimization converged after 271 steps. Maximum force component: 8.64684199659884e-09 eV/Angstrom Maximum stress component: 5.887672252538425e-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([[14.208195486792523, 1.2001428804744108, -0.06486921692651312], [-0.3768047078633608, 5.506017485950971, 0.08233281416304916], [0.9501180010112732, 2.2120904320669736, 10.576050650846495]]) forces = [[ 4.35806892e-09 1.97901973e-11 6.32063865e-09] [-4.35806892e-09 -1.97901973e-11 -6.32063865e-09] [-4.28183124e-09 -4.06252920e-10 3.48195847e-10] [ 4.28183124e-09 4.06252920e-10 -3.48195847e-10] [ 1.60202893e-09 -1.93814429e-11 -8.64684200e-09] [-1.60202893e-09 1.93814429e-11 8.64684200e-09] [ 4.56630586e-09 2.72783458e-09 3.07901768e-09] [-4.56630586e-09 -2.72783458e-09 -3.07901768e-09] [ 4.19209339e-09 -1.10993741e-09 6.58329427e-09] [-4.19209339e-09 1.10993741e-09 -6.58329427e-09] [ 5.35274568e-09 5.64429344e-09 -3.21323689e-09] [-5.35274568e-09 -5.64429344e-09 3.21323689e-09] [ 1.74371714e-09 -1.45156955e-09 6.19807938e-09] [-1.74371714e-09 1.45156955e-09 -6.19807938e-09] [ 2.86088028e-11 -9.73268688e-12 -2.41365294e-09] [-2.86088028e-11 9.73268688e-12 2.41365294e-09] [-6.75915731e-09 4.83626278e-10 1.59532407e-09] [ 6.75915731e-09 -4.83626278e-10 -1.59532407e-09] [-2.89711912e-09 -3.98437268e-09 -2.38589684e-09] [ 2.89711912e-09 3.98437268e-09 2.38589684e-09] [ 3.39771088e-09 7.33305475e-09 -4.03941161e-09] [-3.39771088e-09 -7.33305475e-09 4.03941161e-09] [-4.23228792e-10 2.17719626e-09 3.46641973e-09] [ 4.23228792e-10 -2.17719626e-09 -3.46641973e-09] [-3.55686407e-09 -1.75267403e-09 6.94150404e-10] [ 3.55686407e-09 1.75267403e-09 -6.94150404e-10] [-4.55044914e-09 -2.11237835e-09 3.31742311e-09] [ 4.55044914e-09 2.11237835e-09 -3.31742311e-09]] stress = [ 2.60104546e-11 -3.70777004e-11 -1.72165538e-11 -1.12103629e-11 -2.87552478e-12 -5.88767225e-11] energy per atom = -2.578892673962817 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0