element(s): ['S'] AFLOW prototype label: A_mC40_15_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]] spacegroup = 15 cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]] ========================================= Step Time Energy fmax BFGS: 0 16:20:48 265.923295 36.3915 BFGS: 1 16:20:48 198.741292 30.2728 BFGS: 2 16:20:48 145.835482 25.5298 BFGS: 3 16:20:49 102.844521 21.4523 BFGS: 4 16:20:49 68.540823 18.2002 BFGS: 5 16:20:49 41.306567 15.6138 BFGS: 6 16:20:49 20.094860 13.6779 BFGS: 7 16:20:49 2.949430 12.0940 BFGS: 8 16:20:49 -11.040862 10.7954 BFGS: 9 16:20:49 -22.737013 9.6888 BFGS: 10 16:20:49 -32.816217 8.6904 BFGS: 11 16:20:49 -41.688279 7.7398 BFGS: 12 16:20:49 -49.552242 6.8942 BFGS: 13 16:20:49 -56.495971 6.2008 BFGS: 14 16:20:49 -62.577918 5.5150 BFGS: 15 16:20:49 -67.886929 4.8033 BFGS: 16 16:20:49 -71.754445 4.1667 BFGS: 17 16:20:49 -74.691039 3.5722 BFGS: 18 16:20:49 -77.079932 2.9719 BFGS: 19 16:20:49 -79.093599 2.4615 BFGS: 20 16:20:49 -80.790694 2.2415 BFGS: 21 16:20:49 -82.174176 2.1018 BFGS: 22 16:20:49 -83.217165 1.6438 BFGS: 23 16:20:49 -83.933628 1.0398 BFGS: 24 16:20:49 -84.642497 1.0224 BFGS: 25 16:20:49 -85.106984 0.8612 BFGS: 26 16:20:49 -85.464236 1.0683 BFGS: 27 16:20:49 -85.865345 1.1831 BFGS: 28 16:20:49 -86.289388 1.2297 BFGS: 29 16:20:50 -86.726168 1.2506 BFGS: 30 16:20:50 -87.176354 1.2261 BFGS: 31 16:20:50 -87.620369 1.1874 BFGS: 32 16:20:50 -88.170489 1.2917 BFGS: 33 16:20:50 -88.698015 1.6397 BFGS: 34 16:20:50 -89.179919 1.9650 BFGS: 35 16:20:50 -89.582747 2.2470 BFGS: 36 16:20:50 -89.891656 2.4534 BFGS: 37 16:20:50 -90.113608 2.4394 BFGS: 38 16:20:50 -90.357121 2.2838 BFGS: 39 16:20:50 -90.508157 2.1826 BFGS: 40 16:20:50 -90.748913 2.0529 BFGS: 41 16:20:50 -90.981165 2.0050 BFGS: 42 16:20:50 -91.207802 1.9894 BFGS: 43 16:20:50 -91.439272 1.9801 BFGS: 44 16:20:50 -91.676372 1.9645 BFGS: 45 16:20:50 -91.917093 1.9336 BFGS: 46 16:20:50 -92.158418 1.8810 BFGS: 47 16:20:50 -92.396775 1.8017 BFGS: 48 16:20:50 -92.628838 1.8281 BFGS: 49 16:20:50 -92.852926 1.8594 BFGS: 50 16:20:50 -93.061175 1.8599 BFGS: 51 16:20:50 -93.258341 1.8319 BFGS: 52 16:20:51 -93.454208 1.7793 BFGS: 53 16:20:51 -93.655790 1.7067 BFGS: 54 16:20:51 -93.865010 1.6195 BFGS: 55 16:20:51 -94.079458 1.5226 BFGS: 56 16:20:51 -94.294485 1.4206 BFGS: 57 16:20:51 -94.504921 1.3168 BFGS: 58 16:20:51 -94.706092 1.2137 BFGS: 59 16:20:51 -94.894280 1.1131 BFGS: 60 16:20:51 -95.066837 1.0165 BFGS: 61 16:20:51 -95.222149 0.9250 BFGS: 62 16:20:51 -95.359550 0.8754 BFGS: 63 16:20:51 -95.479252 0.9380 BFGS: 64 16:20:51 -95.582285 1.0057 BFGS: 65 16:20:51 -95.670415 1.0758 BFGS: 66 16:20:51 -95.746021 1.1453 BFGS: 67 16:20:51 -95.811889 1.2112 BFGS: 68 16:20:52 -95.870921 1.2707 BFGS: 69 16:20:52 -95.925803 1.3215 BFGS: 70 16:20:52 -95.978711 1.3621 BFGS: 71 16:20:52 -96.031163 1.3917 BFGS: 72 16:20:52 -96.084044 1.4105 BFGS: 73 16:20:52 -96.137729 1.4189 BFGS: 74 16:20:52 -96.192228 1.4175 BFGS: 75 16:20:52 -96.247315 1.4074 BFGS: 76 16:20:52 -96.302615 1.3895 BFGS: 77 16:20:52 -96.357677 1.3648 BFGS: 78 16:20:52 -96.412019 1.3343 BFGS: 79 16:20:52 -96.465168 1.2990 BFGS: 80 16:20:53 -96.516690 1.2598 BFGS: 81 16:20:53 -96.566214 1.2176 BFGS: 82 16:20:53 -96.613449 1.1730 BFGS: 83 16:20:53 -96.658202 1.1270 BFGS: 84 16:20:53 -96.700391 1.0801 BFGS: 85 16:20:53 -96.740056 1.0329 BFGS: 86 16:20:53 -96.777366 0.9861 BFGS: 87 16:20:53 -96.812630 0.9401 BFGS: 88 16:20:53 -96.846294 0.8953 BFGS: 89 16:20:53 -96.878943 0.8521 BFGS: 90 16:20:53 -96.911270 0.8109 BFGS: 91 16:20:53 -96.944038 0.7721 BFGS: 92 16:20:53 -96.978012 0.7357 BFGS: 93 16:20:53 -97.013878 0.7021 BFGS: 94 16:20:53 -97.051420 0.6720 BFGS: 95 16:20:54 -97.090502 0.6497 BFGS: 96 16:20:54 -97.131398 0.6559 BFGS: 97 16:20:54 -97.174252 0.6605 BFGS: 98 16:20:54 -97.219126 0.6638 BFGS: 99 16:20:54 -97.266042 0.6656 BFGS: 100 16:20:54 -97.314976 0.6662 BFGS: 101 16:20:54 -97.365858 0.6655 BFGS: 102 16:20:54 -97.418556 0.6635 BFGS: 103 16:20:54 -97.472875 0.6602 BFGS: 104 16:20:54 -97.528567 0.6556 BFGS: 105 16:20:54 -97.585344 0.6496 BFGS: 106 16:20:54 -97.642885 0.6422 BFGS: 107 16:20:54 -97.700857 0.6334 BFGS: 108 16:20:54 -97.758921 0.6233 BFGS: 109 16:20:54 -97.816754 0.6119 BFGS: 110 16:20:54 -97.874061 0.5992 BFGS: 111 16:20:54 -97.930582 0.5854 BFGS: 112 16:20:55 -97.986111 0.5706 BFGS: 113 16:20:55 -98.040493 0.5649 BFGS: 114 16:20:55 -98.093637 0.5586 BFGS: 115 16:20:55 -98.144266 0.5520 BFGS: 116 16:20:55 -98.192397 0.5451 BFGS: 117 16:20:55 -98.238336 0.5379 BFGS: 118 16:20:55 -98.282409 0.5306 BFGS: 119 16:20:55 -98.324939 0.5231 BFGS: 120 16:20:55 -98.366241 0.5155 BFGS: 121 16:20:55 -98.406611 0.5080 BFGS: 122 16:20:55 -98.446319 0.5006 BFGS: 123 16:20:55 -98.485607 0.4934 BFGS: 124 16:20:55 -98.524674 0.4864 BFGS: 125 16:20:55 -98.563678 0.4795 BFGS: 126 16:20:55 -98.602725 0.4728 BFGS: 127 16:20:55 -98.641880 0.4662 BFGS: 128 16:20:55 -98.681170 0.4596 BFGS: 129 16:20:55 -98.720590 0.4528 BFGS: 130 16:20:55 -98.760099 0.4456 BFGS: 131 16:20:55 -98.799625 0.4379 BFGS: 132 16:20:55 -98.839061 0.4295 BFGS: 133 16:20:55 -98.878269 0.4201 BFGS: 134 16:20:55 -98.917083 0.4096 BFGS: 135 16:20:55 -98.955311 0.3978 BFGS: 136 16:20:55 -98.992743 0.3845 BFGS: 137 16:20:55 -99.029155 0.3695 BFGS: 138 16:20:55 -99.064328 0.3528 BFGS: 139 16:20:55 -99.098073 0.3344 BFGS: 140 16:20:55 -99.130298 0.3144 BFGS: 141 16:20:56 -99.161078 0.3087 BFGS: 142 16:20:56 -99.190754 0.3053 BFGS: 143 16:20:56 -99.220062 0.3016 BFGS: 144 16:20:56 -99.250322 0.2976 BFGS: 145 16:20:56 -99.282982 0.2938 BFGS: 146 16:20:56 -99.336615 0.2878 BFGS: 147 16:20:56 -99.431902 0.2675 BFGS: 148 16:20:56 -99.515184 0.2284 BFGS: 149 16:20:56 -99.557213 0.2170 BFGS: 150 16:20:56 -99.567687 0.1994 BFGS: 151 16:20:56 -99.585209 0.1949 BFGS: 152 16:20:56 -99.605380 0.1898 BFGS: 153 16:20:56 -99.612863 0.2181 BFGS: 154 16:20:57 -99.616854 0.2380 BFGS: 155 16:20:57 -99.621112 0.2544 BFGS: 156 16:20:57 -99.628694 0.2729 BFGS: 157 16:20:57 -99.641674 0.2914 BFGS: 158 16:20:57 -99.654770 0.2983 BFGS: 159 16:20:57 -99.668472 0.2981 BFGS: 160 16:20:57 -99.682125 0.2931 BFGS: 161 16:20:57 -99.695238 0.2842 BFGS: 162 16:20:57 -99.707703 0.2723 BFGS: 163 16:20:57 -99.719648 0.2577 BFGS: 164 16:20:57 -99.731252 0.2557 BFGS: 165 16:20:57 -99.742515 0.2569 BFGS: 166 16:20:57 -99.753403 0.2532 BFGS: 167 16:20:57 -99.763963 0.2454 BFGS: 168 16:20:57 -99.774193 0.2345 BFGS: 169 16:20:58 -99.784063 0.2215 BFGS: 170 16:20:58 -99.793542 0.2076 BFGS: 171 16:20:58 -99.802616 0.1939 BFGS: 172 16:20:58 -99.811302 0.1851 BFGS: 173 16:20:58 -99.819652 0.1996 BFGS: 174 16:20:58 -99.827753 0.2134 BFGS: 175 16:20:58 -99.835714 0.2261 BFGS: 176 16:20:58 -99.843648 0.2373 BFGS: 177 16:20:58 -99.851657 0.2471 BFGS: 178 16:20:58 -99.859817 0.2552 BFGS: 179 16:20:58 -99.868175 0.2618 BFGS: 180 16:20:58 -99.876756 0.2670 BFGS: 181 16:20:58 -99.885565 0.2707 BFGS: 182 16:20:58 -99.894591 0.2730 BFGS: 183 16:20:58 -99.903815 0.2742 BFGS: 184 16:20:58 -99.913212 0.2743 BFGS: 185 16:20:59 -99.922751 0.2733 BFGS: 186 16:20:59 -99.932399 0.2713 BFGS: 187 16:20:59 -99.942118 0.2684 BFGS: 188 16:20:59 -99.951870 0.2646 BFGS: 189 16:20:59 -99.961614 0.2600 BFGS: 190 16:20:59 -99.971306 0.2545 BFGS: 191 16:20:59 -99.980902 0.2484 BFGS: 192 16:20:59 -99.990358 0.2415 BFGS: 193 16:20:59 -99.999625 0.2339 BFGS: 194 16:20:59 -100.008659 0.2256 BFGS: 195 16:20:59 -100.017411 0.2166 BFGS: 196 16:20:59 -100.025835 0.2071 BFGS: 197 16:20:59 -100.033884 0.1968 BFGS: 198 16:20:59 -100.041514 0.1860 BFGS: 199 16:20:59 -100.048678 0.1746 BFGS: 200 16:20:59 -100.055334 0.1625 BFGS: 201 16:20:59 -100.061437 0.1499 BFGS: 202 16:20:59 -100.066945 0.1366 BFGS: 203 16:21:00 -100.071816 0.1227 BFGS: 204 16:21:00 -100.076007 0.1125 BFGS: 205 16:21:00 -100.079476 0.1020 BFGS: 206 16:21:00 -100.082178 0.0907 BFGS: 207 16:21:00 -100.084071 0.0784 BFGS: 208 16:21:00 -100.085139 0.0646 BFGS: 209 16:21:00 -100.085547 0.0607 BFGS: 210 16:21:00 -100.087208 0.0535 BFGS: 211 16:21:00 -100.088630 0.0590 BFGS: 212 16:21:00 -100.089605 0.0688 BFGS: 213 16:21:00 -100.090036 0.0748 BFGS: 214 16:21:00 -100.090315 0.0781 BFGS: 215 16:21:00 -100.090651 0.0818 BFGS: 216 16:21:00 -100.090902 0.0832 BFGS: 217 16:21:00 -100.091061 0.0820 BFGS: 218 16:21:00 -100.091207 0.0789 BFGS: 219 16:21:00 -100.091483 0.0738 BFGS: 220 16:21:01 -100.092057 0.0632 BFGS: 221 16:21:01 -100.093172 0.0557 BFGS: 222 16:21:01 -100.094839 0.0602 BFGS: 223 16:21:01 -100.096368 0.0546 BFGS: 224 16:21:01 -100.097701 0.0394 BFGS: 225 16:21:01 -100.098523 0.0232 BFGS: 226 16:21:01 -100.098959 0.0231 BFGS: 227 16:21:01 -100.099401 0.0316 BFGS: 228 16:21:01 -100.099742 0.0380 BFGS: 229 16:21:01 -100.100172 0.0438 BFGS: 230 16:21:01 -100.100732 0.0453 BFGS: 231 16:21:01 -100.101438 0.0393 BFGS: 232 16:21:01 -100.102053 0.0255 BFGS: 233 16:21:01 -100.102400 0.0203 BFGS: 234 16:21:01 -100.102533 0.0199 BFGS: 235 16:21:01 -100.102580 0.0193 BFGS: 236 16:21:01 -100.102596 0.0179 BFGS: 237 16:21:01 -100.102601 0.0166 BFGS: 238 16:21:02 -100.102603 0.0158 BFGS: 239 16:21:02 -100.102604 0.0153 BFGS: 240 16:21:02 -100.102604 0.0150 BFGS: 241 16:21:02 -100.102605 0.0149 BFGS: 242 16:21:02 -100.102605 0.0149 BFGS: 243 16:21:02 -100.102606 0.0150 BFGS: 244 16:21:02 -100.102606 0.0150 BFGS: 245 16:21:02 -100.102606 0.0151 BFGS: 246 16:21:02 -100.102607 0.0151 BFGS: 247 16:21:02 -100.102607 0.0152 BFGS: 248 16:21:02 -100.102607 0.0154 BFGS: 249 16:21:02 -100.102607 0.0156 BFGS: 250 16:21:02 -100.102608 0.0159 BFGS: 251 16:21:02 -100.102609 0.0164 BFGS: 252 16:21:02 -100.102612 0.0173 BFGS: 253 16:21:02 -100.102619 0.0185 BFGS: 254 16:21:03 -100.102635 0.0203 BFGS: 255 16:21:03 -100.102672 0.0219 BFGS: 256 16:21:03 -100.102741 0.0218 BFGS: 257 16:21:03 -100.102819 0.0180 BFGS: 258 16:21:03 -100.102894 0.0101 BFGS: 259 16:21:03 -100.102925 0.0029 BFGS: 260 16:21:03 -100.102929 0.0015 BFGS: 261 16:21:03 -100.102929 0.0005 BFGS: 262 16:21:03 -100.102929 0.0001 BFGS: 263 16:21:03 -100.102929 0.0000 BFGS: 264 16:21:03 -100.102929 0.0000 BFGS: 265 16:21:03 -100.102929 0.0000 BFGS: 266 16:21:03 -100.102929 0.0000 BFGS: 267 16:21:03 -100.102929 0.0000 BFGS: 268 16:21:03 -100.102929 0.0000 BFGS: 269 16:21:03 -100.102929 0.0000 Minimization converged after 269 steps. Maximum force component: 4.478505478562578e-09 eV/Angstrom Maximum stress component: 6.120186130897404e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.41125567 0.01286073 0.88030997] [0.58874433 0.01286073 0.61969003] [0.91125567 0.51286073 0.88030997] [0.08874433 0.51286073 0.61969003] [0.58874433 0.98713927 0.11969003] [0.41125567 0.98713927 0.38030997] [0.08874433 0.48713927 0.11969003] [0.91125567 0.48713927 0.38030997] [0.45954546 0.79191312 0.58826702] [0.54045454 0.79191312 0.91173298] [0.95954546 0.29191312 0.58826702] [0.04045454 0.29191312 0.91173298] [0.54045454 0.20808688 0.41173298] [0.45954546 0.20808688 0.08826702] [0.04045454 0.70808688 0.41173298] [0.95954546 0.70808688 0.08826702] [0.23307673 0.70023148 0.66570599] [0.76692327 0.70023148 0.83429401] [0.73307673 0.20023148 0.66570599] [0.26692327 0.20023148 0.83429401] [0.76692327 0.29976852 0.33429401] [0.23307673 0.29976852 0.16570599] [0.26692327 0.79976852 0.33429401] [0.73307673 0.79976852 0.16570599] [0.88601288 0.07355481 0.82328011] [0.11398712 0.07355481 0.67671989] [0.38601288 0.57355481 0.82328011] [0.61398712 0.57355481 0.67671989] [0.11398712 0.92644519 0.17671989] [0.88601288 0.92644519 0.32328011] [0.61398712 0.42644519 0.17671989] [0.38601288 0.42644519 0.32328011] [0.90953389 0.85404458 0.65703123] [0.09046611 0.85404458 0.84296877] [0.40953389 0.35404458 0.65703123] [0.59046611 0.35404458 0.84296877] [0.09046611 0.14595542 0.34296877] [0.90953389 0.14595542 0.15703123] [0.59046611 0.64595542 0.34296877] [0.40953389 0.64595542 0.15703123]] cellpar = Cell([[13.031467116944265, -2.0883782298033106e-18, -0.932177642996736], [-4.930004462653385e-20, 12.138180205652771, 2.913163486508367e-17], [1.8707472420162221, 2.425099701054258e-17, 8.205371167858523]]) forces = [[-7.89054271e-10 -1.60408614e-09 3.53210696e-10] [ 7.89054271e-10 -1.60408614e-09 -3.53210696e-10] [-7.89054271e-10 -1.60408614e-09 3.53210696e-10] [ 7.89054271e-10 -1.60408614e-09 -3.53210696e-10] [ 7.89054271e-10 1.60408614e-09 -3.53210696e-10] [-7.89054271e-10 1.60408614e-09 3.53210696e-10] [ 7.89054271e-10 1.60408614e-09 -3.53210696e-10] [-7.89054271e-10 1.60408614e-09 3.53210696e-10] [ 2.04604881e-09 -1.60149218e-09 -9.37910403e-10] [-2.04604881e-09 -1.60149218e-09 9.37910403e-10] [ 2.04604881e-09 -1.60149218e-09 -9.37910403e-10] [-2.04604881e-09 -1.60149218e-09 9.37910403e-10] [-2.04604881e-09 1.60149218e-09 9.37910403e-10] [ 2.04604881e-09 1.60149218e-09 -9.37910403e-10] [-2.04604881e-09 1.60149218e-09 9.37910403e-10] [ 2.04604881e-09 1.60149218e-09 -9.37910403e-10] [-2.86621416e-09 2.76400377e-09 1.45832936e-09] [ 2.86621416e-09 2.76400377e-09 -1.45832936e-09] [-2.86621416e-09 2.76400377e-09 1.45832936e-09] [ 2.86621416e-09 2.76400377e-09 -1.45832936e-09] [ 2.86621416e-09 -2.76400377e-09 -1.45832936e-09] [-2.86621416e-09 -2.76400377e-09 1.45832936e-09] [ 2.86621416e-09 -2.76400377e-09 -1.45832936e-09] [-2.86621416e-09 -2.76400377e-09 1.45832936e-09] [ 1.57384889e-09 -3.04157247e-10 3.00905035e-10] [-1.57384889e-09 -3.04157247e-10 -3.00905035e-10] [ 1.57384889e-09 -3.04157247e-10 3.00905035e-10] [-1.57384889e-09 -3.04157247e-10 -3.00905035e-10] [-1.57384889e-09 3.04157247e-10 -3.00905035e-10] [ 1.57384889e-09 3.04157247e-10 3.00905035e-10] [-1.57384889e-09 3.04157247e-10 -3.00905035e-10] [ 1.57384889e-09 3.04157247e-10 3.00905035e-10] [-3.58474350e-09 -4.47850548e-09 -2.64772889e-10] [ 3.58474350e-09 -4.47850548e-09 2.64772889e-10] [-3.58474350e-09 -4.47850548e-09 -2.64772889e-10] [ 3.58474350e-09 -4.47850548e-09 2.64772889e-10] [ 3.58474350e-09 4.47850548e-09 2.64772889e-10] [-3.58474350e-09 4.47850548e-09 -2.64772889e-10] [ 3.58474350e-09 4.47850548e-09 2.64772889e-10] [-3.58474350e-09 4.47850548e-09 -2.64772889e-10]] stress = [-6.12018613e-11 -2.97162652e-11 -3.91446270e-11 -2.09305281e-31 -4.96854458e-11 -1.40452159e-31] energy per atom = -2.5025732316234897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0