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 16:28:03 265.923295 36.391511 BFGS: 1 16:28:03 198.741292 30.272759 BFGS: 2 16:28:03 145.835482 25.529779 BFGS: 3 16:28:03 102.844521 21.452258 BFGS: 4 16:28:03 68.540823 18.200167 BFGS: 5 16:28:03 41.306567 15.613820 BFGS: 6 16:28:03 20.094860 13.677866 BFGS: 7 16:28:03 2.949430 12.093979 BFGS: 8 16:28:03 -11.040862 10.795395 BFGS: 9 16:28:03 -22.737013 9.688762 BFGS: 10 16:28:03 -32.816217 8.690369 BFGS: 11 16:28:03 -41.688279 7.739828 BFGS: 12 16:28:03 -49.552242 6.894158 BFGS: 13 16:28:03 -56.495971 6.200782 BFGS: 14 16:28:03 -62.577918 5.514970 BFGS: 15 16:28:03 -67.886929 4.803341 BFGS: 16 16:28:03 -71.754445 4.166699 BFGS: 17 16:28:03 -74.691039 3.572220 BFGS: 18 16:28:03 -77.079932 2.971860 BFGS: 19 16:28:03 -79.093599 2.461460 BFGS: 20 16:28:03 -80.790694 2.241489 BFGS: 21 16:28:03 -82.174176 2.101766 BFGS: 22 16:28:03 -83.217165 1.643850 BFGS: 23 16:28:03 -83.933628 1.039825 BFGS: 24 16:28:03 -84.642497 1.022387 BFGS: 25 16:28:03 -85.106984 0.861241 BFGS: 26 16:28:03 -85.464236 1.068344 BFGS: 27 16:28:03 -85.865345 1.183129 BFGS: 28 16:28:03 -86.289388 1.229718 BFGS: 29 16:28:03 -86.726168 1.250611 BFGS: 30 16:28:03 -87.176354 1.226095 BFGS: 31 16:28:03 -87.620369 1.187361 BFGS: 32 16:28:03 -88.170489 1.291715 BFGS: 33 16:28:03 -88.698015 1.639740 BFGS: 34 16:28:04 -89.179919 1.964980 BFGS: 35 16:28:04 -89.582747 2.247010 BFGS: 36 16:28:04 -89.891656 2.453396 BFGS: 37 16:28:04 -90.113608 2.439371 BFGS: 38 16:28:04 -90.357121 2.283832 BFGS: 39 16:28:04 -90.508157 2.182574 BFGS: 40 16:28:04 -90.748913 2.052869 BFGS: 41 16:28:04 -90.981165 2.004989 BFGS: 42 16:28:04 -91.207802 1.989369 BFGS: 43 16:28:04 -91.439272 1.980139 BFGS: 44 16:28:04 -91.676372 1.964452 BFGS: 45 16:28:04 -91.917093 1.933647 BFGS: 46 16:28:04 -92.158418 1.880981 BFGS: 47 16:28:04 -92.396775 1.801712 BFGS: 48 16:28:05 -92.628838 1.828063 BFGS: 49 16:28:05 -92.852926 1.859359 BFGS: 50 16:28:05 -93.061175 1.859860 BFGS: 51 16:28:05 -93.258341 1.831947 BFGS: 52 16:28:05 -93.454208 1.779346 BFGS: 53 16:28:05 -93.655790 1.706744 BFGS: 54 16:28:05 -93.865010 1.619464 BFGS: 55 16:28:05 -94.079458 1.522642 BFGS: 56 16:28:05 -94.294485 1.420623 BFGS: 57 16:28:06 -94.504921 1.316787 BFGS: 58 16:28:06 -94.706092 1.213658 BFGS: 59 16:28:06 -94.894280 1.113092 BFGS: 60 16:28:06 -95.066837 1.016496 BFGS: 61 16:28:06 -95.222149 0.925011 BFGS: 62 16:28:06 -95.359550 0.875428 BFGS: 63 16:28:06 -95.479252 0.938036 BFGS: 64 16:28:06 -95.582285 1.005685 BFGS: 65 16:28:06 -95.670415 1.075757 BFGS: 66 16:28:06 -95.746021 1.145281 BFGS: 67 16:28:06 -95.811889 1.211199 BFGS: 68 16:28:07 -95.870921 1.270686 BFGS: 69 16:28:07 -95.925803 1.321470 BFGS: 70 16:28:07 -95.978711 1.362050 BFGS: 71 16:28:07 -96.031163 1.391736 BFGS: 72 16:28:07 -96.084044 1.410516 BFGS: 73 16:28:07 -96.137729 1.418856 BFGS: 74 16:28:07 -96.192228 1.417511 BFGS: 75 16:28:07 -96.247315 1.407395 BFGS: 76 16:28:07 -96.302615 1.389492 BFGS: 77 16:28:07 -96.357677 1.364809 BFGS: 78 16:28:08 -96.412019 1.334339 BFGS: 79 16:28:08 -96.465168 1.299042 BFGS: 80 16:28:08 -96.516690 1.259832 BFGS: 81 16:28:08 -96.566214 1.217566 BFGS: 82 16:28:08 -96.613449 1.173041 BFGS: 83 16:28:08 -96.658202 1.126991 BFGS: 84 16:28:08 -96.700391 1.080087 BFGS: 85 16:28:08 -96.740056 1.032939 BFGS: 86 16:28:09 -96.777366 0.986096 BFGS: 87 16:28:09 -96.812630 0.940055 BFGS: 88 16:28:10 -96.846294 0.895259 BFGS: 89 16:28:10 -96.878943 0.852102 BFGS: 90 16:28:10 -96.911270 0.810935 BFGS: 91 16:28:10 -96.944038 0.772059 BFGS: 92 16:28:10 -96.978012 0.735724 BFGS: 93 16:28:10 -97.013878 0.702119 BFGS: 94 16:28:10 -97.051420 0.671976 BFGS: 95 16:28:10 -97.090502 0.649688 BFGS: 96 16:28:10 -97.131398 0.655873 BFGS: 97 16:28:10 -97.174252 0.660545 BFGS: 98 16:28:10 -97.219126 0.663768 BFGS: 99 16:28:10 -97.266042 0.665630 BFGS: 100 16:28:10 -97.314976 0.666199 BFGS: 101 16:28:10 -97.365858 0.665501 BFGS: 102 16:28:10 -97.418556 0.663522 BFGS: 103 16:28:11 -97.472875 0.660227 BFGS: 104 16:28:11 -97.528567 0.655586 BFGS: 105 16:28:11 -97.585344 0.649577 BFGS: 106 16:28:11 -97.642885 0.642191 BFGS: 107 16:28:11 -97.700857 0.633436 BFGS: 108 16:28:11 -97.758921 0.623333 BFGS: 109 16:28:11 -97.816754 0.611918 BFGS: 110 16:28:11 -97.874061 0.599242 BFGS: 111 16:28:11 -97.930582 0.585364 BFGS: 112 16:28:11 -97.986111 0.570605 BFGS: 113 16:28:11 -98.040493 0.564877 BFGS: 114 16:28:11 -98.093637 0.558611 BFGS: 115 16:28:11 -98.144266 0.551992 BFGS: 116 16:28:11 -98.192397 0.545086 BFGS: 117 16:28:11 -98.238336 0.537929 BFGS: 118 16:28:11 -98.282409 0.530573 BFGS: 119 16:28:11 -98.324939 0.523085 BFGS: 120 16:28:11 -98.366241 0.515544 BFGS: 121 16:28:11 -98.406611 0.508033 BFGS: 122 16:28:11 -98.446319 0.500630 BFGS: 123 16:28:11 -98.485607 0.493394 BFGS: 124 16:28:12 -98.524674 0.486356 BFGS: 125 16:28:12 -98.563678 0.479515 BFGS: 126 16:28:12 -98.602725 0.472833 BFGS: 127 16:28:12 -98.641880 0.466236 BFGS: 128 16:28:12 -98.681170 0.459607 BFGS: 129 16:28:12 -98.720590 0.452800 BFGS: 130 16:28:12 -98.760099 0.445638 BFGS: 131 16:28:12 -98.799625 0.437934 BFGS: 132 16:28:12 -98.839061 0.429489 BFGS: 133 16:28:12 -98.878269 0.420106 BFGS: 134 16:28:12 -98.917083 0.409593 BFGS: 135 16:28:12 -98.955311 0.397766 BFGS: 136 16:28:12 -98.992743 0.384457 BFGS: 137 16:28:13 -99.029155 0.369510 BFGS: 138 16:28:13 -99.064328 0.352810 BFGS: 139 16:28:13 -99.098073 0.334353 BFGS: 140 16:28:13 -99.130298 0.314387 BFGS: 141 16:28:13 -99.161078 0.308661 BFGS: 142 16:28:13 -99.190754 0.305315 BFGS: 143 16:28:13 -99.220062 0.301609 BFGS: 144 16:28:13 -99.250322 0.297606 BFGS: 145 16:28:13 -99.282982 0.293813 BFGS: 146 16:28:13 -99.336615 0.287789 BFGS: 147 16:28:13 -99.431902 0.267530 BFGS: 148 16:28:13 -99.515184 0.228434 BFGS: 149 16:28:13 -99.557213 0.217004 BFGS: 150 16:28:13 -99.567687 0.199386 BFGS: 151 16:28:13 -99.585209 0.194862 BFGS: 152 16:28:13 -99.605380 0.189824 BFGS: 153 16:28:13 -99.612863 0.218133 BFGS: 154 16:28:13 -99.616854 0.237955 BFGS: 155 16:28:14 -99.621112 0.254363 BFGS: 156 16:28:14 -99.628694 0.272941 BFGS: 157 16:28:14 -99.641674 0.291427 BFGS: 158 16:28:14 -99.654770 0.298284 BFGS: 159 16:28:14 -99.668472 0.298143 BFGS: 160 16:28:14 -99.682125 0.293056 BFGS: 161 16:28:14 -99.695238 0.284197 BFGS: 162 16:28:14 -99.707703 0.272262 BFGS: 163 16:28:14 -99.719648 0.257687 BFGS: 164 16:28:14 -99.731252 0.255686 BFGS: 165 16:28:14 -99.742515 0.256937 BFGS: 166 16:28:14 -99.753403 0.253215 BFGS: 167 16:28:14 -99.763963 0.245426 BFGS: 168 16:28:14 -99.774193 0.234519 BFGS: 169 16:28:14 -99.784063 0.221523 BFGS: 170 16:28:14 -99.793542 0.207571 BFGS: 171 16:28:14 -99.802616 0.193899 BFGS: 172 16:28:14 -99.811302 0.185060 BFGS: 173 16:28:14 -99.819652 0.199633 BFGS: 174 16:28:15 -99.827753 0.213412 BFGS: 175 16:28:15 -99.835714 0.226063 BFGS: 176 16:28:15 -99.843648 0.237336 BFGS: 177 16:28:15 -99.851657 0.247082 BFGS: 178 16:28:15 -99.859817 0.255246 BFGS: 179 16:28:15 -99.868175 0.261848 BFGS: 180 16:28:15 -99.876756 0.266954 BFGS: 181 16:28:15 -99.885565 0.270654 BFGS: 182 16:28:15 -99.894591 0.273045 BFGS: 183 16:28:15 -99.903815 0.274222 BFGS: 184 16:28:15 -99.913212 0.274271 BFGS: 185 16:28:15 -99.922751 0.273269 BFGS: 186 16:28:15 -99.932399 0.271283 BFGS: 187 16:28:15 -99.942118 0.268371 BFGS: 188 16:28:15 -99.951870 0.264582 BFGS: 189 16:28:15 -99.961614 0.259962 BFGS: 190 16:28:15 -99.971306 0.254548 BFGS: 191 16:28:15 -99.980902 0.248375 BFGS: 192 16:28:16 -99.990358 0.241473 BFGS: 193 16:28:16 -99.999625 0.233867 BFGS: 194 16:28:16 -100.008659 0.225582 BFGS: 195 16:28:16 -100.017411 0.216637 BFGS: 196 16:28:16 -100.025835 0.207051 BFGS: 197 16:28:16 -100.033884 0.196838 BFGS: 198 16:28:16 -100.041514 0.186009 BFGS: 199 16:28:16 -100.048678 0.174571 BFGS: 200 16:28:16 -100.055334 0.162527 BFGS: 201 16:28:16 -100.061437 0.149876 BFGS: 202 16:28:16 -100.066945 0.136608 BFGS: 203 16:28:16 -100.071816 0.122709 BFGS: 204 16:28:16 -100.076007 0.112540 BFGS: 205 16:28:16 -100.079476 0.102013 BFGS: 206 16:28:16 -100.082178 0.090698 BFGS: 207 16:28:16 -100.084071 0.078403 BFGS: 208 16:28:16 -100.085139 0.064611 BFGS: 209 16:28:16 -100.085547 0.060749 BFGS: 210 16:28:17 -100.087208 0.053530 BFGS: 211 16:28:17 -100.088630 0.058977 BFGS: 212 16:28:17 -100.089605 0.068813 BFGS: 213 16:28:17 -100.090036 0.074766 BFGS: 214 16:28:17 -100.090315 0.078095 BFGS: 215 16:28:17 -100.090651 0.081799 BFGS: 216 16:28:17 -100.090902 0.083199 BFGS: 217 16:28:17 -100.091061 0.081958 BFGS: 218 16:28:17 -100.091207 0.078950 BFGS: 219 16:28:17 -100.091483 0.073780 BFGS: 220 16:28:17 -100.092057 0.063170 BFGS: 221 16:28:17 -100.093172 0.055656 BFGS: 222 16:28:17 -100.094839 0.060169 BFGS: 223 16:28:17 -100.096368 0.054591 BFGS: 224 16:28:17 -100.097701 0.039413 BFGS: 225 16:28:17 -100.098523 0.023210 BFGS: 226 16:28:17 -100.098959 0.023103 BFGS: 227 16:28:17 -100.099401 0.031579 BFGS: 228 16:28:17 -100.099742 0.037983 BFGS: 229 16:28:17 -100.100172 0.043780 BFGS: 230 16:28:17 -100.100732 0.045296 BFGS: 231 16:28:17 -100.101438 0.039309 BFGS: 232 16:28:17 -100.102053 0.025491 BFGS: 233 16:28:17 -100.102400 0.020289 BFGS: 234 16:28:17 -100.102533 0.019878 BFGS: 235 16:28:17 -100.102580 0.019263 BFGS: 236 16:28:17 -100.102596 0.017901 BFGS: 237 16:28:17 -100.102601 0.016614 BFGS: 238 16:28:17 -100.102603 0.015823 BFGS: 239 16:28:17 -100.102604 0.015299 BFGS: 240 16:28:17 -100.102604 0.015027 BFGS: 241 16:28:17 -100.102605 0.014933 BFGS: 242 16:28:17 -100.102605 0.014934 BFGS: 243 16:28:17 -100.102606 0.014979 BFGS: 244 16:28:17 -100.102606 0.015036 BFGS: 245 16:28:17 -100.102606 0.015089 BFGS: 246 16:28:17 -100.102607 0.015146 BFGS: 247 16:28:17 -100.102607 0.015230 BFGS: 248 16:28:17 -100.102607 0.015361 BFGS: 249 16:28:17 -100.102607 0.015569 BFGS: 250 16:28:17 -100.102608 0.015900 BFGS: 251 16:28:17 -100.102609 0.016430 BFGS: 252 16:28:17 -100.102612 0.017271 BFGS: 253 16:28:17 -100.102619 0.018543 BFGS: 254 16:28:17 -100.102635 0.020262 BFGS: 255 16:28:18 -100.102672 0.021943 BFGS: 256 16:28:18 -100.102741 0.021785 BFGS: 257 16:28:18 -100.102819 0.017952 BFGS: 258 16:28:18 -100.102894 0.010061 BFGS: 259 16:28:18 -100.102925 0.002928 BFGS: 260 16:28:18 -100.102929 0.001451 BFGS: 261 16:28:18 -100.102929 0.000462 BFGS: 262 16:28:18 -100.102929 0.000127 BFGS: 263 16:28:18 -100.102929 0.000016 BFGS: 264 16:28:18 -100.102929 0.000004 BFGS: 265 16:28:18 -100.102929 0.000001 BFGS: 266 16:28:18 -100.102929 0.000000 BFGS: 267 16:28:18 -100.102929 0.000000 BFGS: 268 16:28:18 -100.102929 0.000000 BFGS: 269 16:28:18 -100.102929 0.000000 Minimization converged after 269 steps. Maximum force component: 4.478509045872329e-09 eV/Angstrom Maximum stress component: 6.120197813211585e-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([[13.031467116921062, -7.245859608535608e-18, -0.9321776433210665], [-1.8981743480618434e-19, 12.138180205652771, 7.220112640434087e-17], [1.8707472422204408, 5.459601653572788e-17, 8.205371167811965]]) forces = [[-7.89070314e-10 -1.60408955e-09 3.53208264e-10] [ 7.89070314e-10 -1.60408955e-09 -3.53208264e-10] [-7.89070314e-10 -1.60408955e-09 3.53208264e-10] [ 7.89070314e-10 -1.60408955e-09 -3.53208264e-10] [ 7.89070314e-10 1.60408955e-09 -3.53208264e-10] [-7.89070314e-10 1.60408955e-09 3.53208264e-10] [ 7.89070314e-10 1.60408955e-09 -3.53208264e-10] [-7.89070314e-10 1.60408955e-09 3.53208264e-10] [ 2.04602804e-09 -1.60151838e-09 -9.37912472e-10] [-2.04602804e-09 -1.60151838e-09 9.37912472e-10] [ 2.04602804e-09 -1.60151838e-09 -9.37912472e-10] [-2.04602804e-09 -1.60151838e-09 9.37912472e-10] [-2.04602804e-09 1.60151838e-09 9.37912472e-10] [ 2.04602804e-09 1.60151838e-09 -9.37912472e-10] [-2.04602804e-09 1.60151838e-09 9.37912472e-10] [ 2.04602804e-09 1.60151838e-09 -9.37912472e-10] [-2.86618640e-09 2.76400850e-09 1.45832005e-09] [ 2.86618640e-09 2.76400850e-09 -1.45832005e-09] [-2.86618640e-09 2.76400850e-09 1.45832005e-09] [ 2.86618640e-09 2.76400850e-09 -1.45832005e-09] [ 2.86618640e-09 -2.76400850e-09 -1.45832005e-09] [-2.86618640e-09 -2.76400850e-09 1.45832005e-09] [ 2.86618640e-09 -2.76400850e-09 -1.45832005e-09] [-2.86618640e-09 -2.76400850e-09 1.45832005e-09] [ 1.57382469e-09 -3.04140971e-10 3.00910280e-10] [-1.57382469e-09 -3.04140971e-10 -3.00910280e-10] [ 1.57382469e-09 -3.04140971e-10 3.00910280e-10] [-1.57382469e-09 -3.04140971e-10 -3.00910280e-10] [-1.57382469e-09 3.04140971e-10 -3.00910280e-10] [ 1.57382469e-09 3.04140971e-10 3.00910280e-10] [-1.57382469e-09 3.04140971e-10 -3.00910280e-10] [ 1.57382469e-09 3.04140971e-10 3.00910280e-10] [-3.58475976e-09 -4.47850905e-09 -2.64783939e-10] [ 3.58475976e-09 -4.47850905e-09 2.64783939e-10] [-3.58475976e-09 -4.47850905e-09 -2.64783939e-10] [ 3.58475976e-09 -4.47850905e-09 2.64783939e-10] [ 3.58475976e-09 4.47850905e-09 2.64783939e-10] [-3.58475976e-09 4.47850905e-09 -2.64783939e-10] [ 3.58475976e-09 4.47850905e-09 2.64783939e-10] [-3.58475976e-09 4.47850905e-09 -2.64783939e-10]] stress = [-6.12019781e-11 -2.97165780e-11 -3.91447024e-11 -8.05878013e-31 -4.96854569e-11 -5.40773402e-31] energy per atom = -2.5025732316234874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0