element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP8_186_ab_ab Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7971', '3.2720497', '0.18731094', '2.0465757e-05', '0.93761697', '0.75005162'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.8731094e-01] [3.3333333e-01 6.6666667e-01 9.3761697e-01] [0.0000000e+00 0.0000000e+00 2.0465757e-05] [3.3333333e-01 6.6666667e-01 7.5005162e-01]] spacegroup = 186 cell = [[3.7971, 0, 0], [-1.89855, 3.2883850607099, 0], [0, 0, 12.4243]] ========================================= Step Time Energy fmax BFGS: 0 10:37:43 -23.244212 3.259093 BFGS: 1 10:37:43 -23.684226 3.190154 BFGS: 2 10:37:43 -24.144468 3.094422 BFGS: 3 10:37:43 -24.590046 2.986723 BFGS: 4 10:37:43 -25.018279 2.844139 BFGS: 5 10:37:43 -25.421770 2.664560 BFGS: 6 10:37:43 -25.795690 2.449101 BFGS: 7 10:37:43 -26.134419 2.194303 BFGS: 8 10:37:43 -26.431543 1.893759 BFGS: 9 10:37:43 -26.680213 1.546400 BFGS: 10 10:37:44 -26.872549 1.141024 BFGS: 11 10:37:44 -26.999754 0.675019 BFGS: 12 10:37:44 -27.053045 0.146007 BFGS: 13 10:37:44 -27.054229 0.047717 BFGS: 14 10:37:44 -27.054316 0.054832 BFGS: 15 10:37:44 -27.062071 0.466385 BFGS: 16 10:37:44 -27.067614 0.855836 BFGS: 17 10:37:44 -27.074853 0.960118 BFGS: 18 10:37:44 -27.127186 0.875006 BFGS: 19 10:37:44 -27.165518 0.721393 BFGS: 20 10:37:44 -27.201290 0.626328 BFGS: 21 10:37:44 -27.238814 0.784571 BFGS: 22 10:37:44 -27.276265 1.012073 BFGS: 23 10:37:44 -27.313833 1.246218 BFGS: 24 10:37:44 -27.352133 1.483502 BFGS: 25 10:37:44 -27.391563 1.728848 BFGS: 26 10:37:44 -27.432142 1.985745 BFGS: 27 10:37:44 -27.474238 2.249325 BFGS: 28 10:37:44 -27.518340 2.520987 BFGS: 29 10:37:44 -27.565010 2.800351 BFGS: 30 10:37:44 -27.614895 3.087509 BFGS: 31 10:37:44 -27.669491 3.370468 BFGS: 32 10:37:44 -27.729974 3.669195 BFGS: 33 10:37:44 -27.796615 3.978228 BFGS: 34 10:37:44 -27.870191 4.291841 BFGS: 35 10:37:44 -27.952027 4.612458 BFGS: 36 10:37:44 -28.043469 4.937605 BFGS: 37 10:37:44 -28.146185 5.266835 BFGS: 38 10:37:44 -28.262212 5.597958 BFGS: 39 10:37:44 -28.394052 5.928743 BFGS: 40 10:37:44 -28.546021 6.256369 BFGS: 41 10:37:44 -28.721856 6.582733 BFGS: 42 10:37:44 -28.925747 6.894501 BFGS: 43 10:37:44 -29.166965 7.196100 BFGS: 44 10:37:44 -29.456089 7.468478 BFGS: 45 10:37:44 -29.811287 7.703400 BFGS: 46 10:37:44 -30.258812 7.871828 BFGS: 47 10:37:44 -30.839794 7.939535 BFGS: 48 10:37:45 -31.612159 7.852356 BFGS: 49 10:37:45 -32.657563 7.537998 BFGS: 50 10:37:45 -33.896598 7.617988 BFGS: 51 10:37:45 -35.264572 8.169719 BFGS: 52 10:37:45 -36.739188 8.581107 BFGS: 53 10:37:45 -38.293325 8.854127 BFGS: 54 10:37:45 -39.899193 8.997825 BFGS: 55 10:37:45 -41.529218 9.016724 BFGS: 56 10:37:45 -43.158417 8.931859 BFGS: 57 10:37:45 -44.761708 8.760242 BFGS: 58 10:37:45 -46.316646 8.520380 BFGS: 59 10:37:45 -47.818060 8.238346 BFGS: 60 10:37:45 -49.247413 7.910348 BFGS: 61 10:37:45 -50.606294 7.548741 BFGS: 62 10:37:45 -51.885812 7.154107 BFGS: 63 10:37:45 -53.083105 6.726988 BFGS: 64 10:37:45 -54.198690 6.263315 BFGS: 65 10:37:45 -55.232845 6.215784 BFGS: 66 10:37:45 -56.184543 6.400780 BFGS: 67 10:37:45 -57.051720 6.447813 BFGS: 68 10:37:45 -57.831482 6.362322 BFGS: 69 10:37:46 -58.518225 6.115173 BFGS: 70 10:37:46 -59.100340 5.715603 BFGS: 71 10:37:46 -59.567299 5.160905 BFGS: 72 10:37:46 -59.905694 4.459824 BFGS: 73 10:37:46 -60.102092 3.627268 BFGS: 74 10:37:46 -60.154604 3.286540 BFGS: 75 10:37:46 -60.183849 3.322432 BFGS: 76 10:37:46 -60.217171 3.640856 BFGS: 77 10:37:46 -60.231411 3.932986 BFGS: 78 10:37:46 -60.240228 4.199415 BFGS: 79 10:37:46 -60.244309 4.345815 BFGS: 80 10:37:46 -60.246088 4.481759 BFGS: 81 10:37:46 -60.246579 4.505694 BFGS: 82 10:37:46 -60.247601 4.561114 BFGS: 83 10:37:46 -60.249235 4.605887 BFGS: 84 10:37:46 -60.254825 4.700233 BFGS: 85 10:37:46 -60.268130 4.833372 BFGS: 86 10:37:46 -60.304049 5.049897 BFGS: 87 10:37:46 -60.395347 5.365000 BFGS: 88 10:37:46 -60.575284 5.684333 BFGS: 89 10:37:46 -60.829302 5.881938 BFGS: 90 10:37:46 -61.153027 6.338602 BFGS: 91 10:37:46 -61.501466 6.719973 BFGS: 92 10:37:46 -61.872122 6.911650 BFGS: 93 10:37:46 -62.262451 6.935067 BFGS: 94 10:37:47 -62.668259 6.795293 BFGS: 95 10:37:47 -63.081257 6.494317 BFGS: 96 10:37:47 -63.490400 6.035436 BFGS: 97 10:37:47 -63.881802 5.428133 BFGS: 98 10:37:47 -64.236836 4.735394 BFGS: 99 10:37:47 -64.546765 3.911927 BFGS: 100 10:37:47 -64.800855 3.056551 BFGS: 101 10:37:47 -64.997567 2.077938 BFGS: 102 10:37:47 -65.129348 1.491668 BFGS: 103 10:37:47 -65.222213 0.684679 BFGS: 104 10:37:47 -65.302043 0.931194 BFGS: 105 10:37:47 -65.378334 1.272269 BFGS: 106 10:37:47 -65.459365 1.355176 BFGS: 107 10:37:47 -65.552065 1.511348 BFGS: 108 10:37:47 -65.656102 1.575891 BFGS: 109 10:37:47 -65.752262 1.585330 BFGS: 110 10:37:47 -65.907809 1.879114 BFGS: 111 10:37:48 -66.063958 2.288177 BFGS: 112 10:37:48 -66.253024 2.503320 BFGS: 113 10:37:48 -66.383839 2.713213 BFGS: 114 10:37:48 -66.665025 2.995329 BFGS: 115 10:37:48 -66.963903 3.295860 BFGS: 116 10:37:48 -67.243044 3.496150 BFGS: 117 10:37:48 -67.554416 3.989278 BFGS: 118 10:37:48 -67.869627 4.386279 BFGS: 119 10:37:48 -68.287367 4.464402 BFGS: 120 10:37:48 -68.700471 4.559729 BFGS: 121 10:37:48 -68.988795 4.243506 BFGS: 122 10:37:48 -69.597550 4.981326 BFGS: 123 10:37:48 -70.189178 5.693789 BFGS: 124 10:37:48 -70.779332 6.442535 BFGS: 125 10:37:48 -71.366780 7.246158 BFGS: 126 10:37:48 -71.942825 8.136997 BFGS: 127 10:37:48 -72.491636 9.030641 BFGS: 128 10:37:48 -73.010042 11.707655 BFGS: 129 10:37:48 -73.480306 14.913629 BFGS: 130 10:37:48 -73.889861 18.381884 BFGS: 131 10:37:48 -74.232717 22.030251 BFGS: 132 10:37:48 -74.517979 25.709616 BFGS: 133 10:37:48 -74.766725 29.310018 BFGS: 134 10:37:48 -74.992674 32.718543 BFGS: 135 10:37:48 -75.196244 36.185574 BFGS: 136 10:37:48 -75.382161 39.133216 BFGS: 137 10:37:48 -75.543867 42.530487 BFGS: 138 10:37:49 -75.696937 45.211556 BFGS: 139 10:37:49 -75.835804 47.927829 BFGS: 140 10:37:49 -75.967875 50.261835 BFGS: 141 10:37:49 -76.089091 52.641342 BFGS: 142 10:37:49 -76.204577 54.638451 BFGS: 143 10:37:49 -76.309705 56.569395 BFGS: 144 10:37:49 -76.411387 58.122470 BFGS: 145 10:37:49 -76.505304 59.728391 BFGS: 146 10:37:49 -76.597323 60.973942 BFGS: 147 10:37:49 -76.682949 62.326436 BFGS: 148 10:37:49 -76.767238 63.323887 BFGS: 149 10:37:49 -76.846878 64.402868 BFGS: 150 10:37:49 -76.926094 65.208245 BFGS: 151 10:37:49 -77.001935 66.180940 BFGS: 152 10:37:49 -77.077132 66.891636 BFGS: 153 10:37:49 -77.149842 67.581523 BFGS: 154 10:37:49 -77.221851 68.134838 BFGS: 155 10:37:49 -77.292126 68.710107 BFGS: 156 10:37:49 -77.361613 69.180374 BFGS: 157 10:37:49 -77.429704 69.656599 BFGS: 158 10:37:49 -77.496961 70.053726 BFGS: 159 10:37:49 -77.562944 70.452778 BFGS: 160 10:37:49 -77.628044 70.787118 BFGS: 161 10:37:49 -77.691851 71.124615 BFGS: 162 10:37:50 -77.754652 71.409531 BFGS: 163 10:37:50 -77.816096 71.703191 BFGS: 164 10:37:50 -77.877070 71.917265 BFGS: 165 10:37:50 -77.935983 72.178968 BFGS: 166 10:37:50 -77.994376 72.361745 BFGS: 167 10:37:50 -78.051089 72.576769 BFGS: 168 10:37:50 -78.106192 72.725150 BFGS: 169 10:37:50 -78.159136 72.913135 BFGS: 170 10:37:50 -78.210250 73.068901 BFGS: 171 10:37:50 -78.258770 73.131586 BFGS: 172 10:37:50 -78.304727 73.375347 BFGS: 173 10:37:50 -78.348418 73.343404 BFGS: 174 10:37:50 -78.389789 73.588127 BFGS: 175 10:37:50 -78.428281 73.546150 BFGS: 176 10:37:50 -78.463499 73.761926 BFGS: 177 10:37:50 -78.496239 73.664135 BFGS: 178 10:37:50 -78.525158 73.872145 BFGS: 179 10:37:50 -78.550969 73.753800 BFGS: 180 10:37:50 -78.572940 73.913057 BFGS: 181 10:37:50 -78.591397 73.782919 BFGS: 182 10:37:50 -78.605936 73.872390 BFGS: 183 10:37:50 -78.616459 73.702774 BFGS: 184 10:37:50 -78.622174 73.808814 BFGS: 185 10:37:50 -78.624228 73.652706 BFGS: 186 10:37:51 -78.624963 73.666870 BFGS: 187 10:37:51 -78.625226 73.632822 BFGS: 188 10:37:51 -78.625318 73.609483 BFGS: 189 10:37:51 -78.625351 73.611586 BFGS: 190 10:37:51 -78.625380 73.594768 BFGS: 191 10:37:51 -78.625398 73.601301 BFGS: 192 10:37:51 -78.625509 73.605878 BFGS: 193 10:37:51 -78.625763 73.623930 BFGS: 194 10:37:51 -78.626477 73.647503 BFGS: 195 10:37:51 -78.628303 73.690417 BFGS: 196 10:37:51 -78.633130 73.758477 BFGS: 197 10:37:51 -78.645725 73.873808 BFGS: 198 10:37:51 -78.673811 74.026992 BFGS: 199 10:37:51 -78.720993 74.176958 BFGS: 200 10:37:51 -78.794422 74.314208 BFGS: 201 10:37:52 -78.889444 74.498168 BFGS: 202 10:37:52 -79.022159 74.681994 BFGS: 203 10:37:52 -79.188578 74.884883 BFGS: 204 10:37:52 -79.389311 75.096382 BFGS: 205 10:37:52 -79.628013 75.331178 BFGS: 206 10:37:52 -79.903168 75.575588 BFGS: 207 10:37:52 -80.215084 75.827834 BFGS: 208 10:37:52 -80.562852 76.082547 BFGS: 209 10:37:52 -80.946914 76.325467 BFGS: 210 10:37:52 -81.362451 76.540369 BFGS: 211 10:37:52 -81.814595 76.755843 BFGS: 212 10:37:52 -82.289049 76.961210 BFGS: 213 10:37:52 -82.797066 77.250772 BFGS: 214 10:37:52 -83.354608 77.312851 BFGS: 215 10:37:52 -83.929739 77.364516 BFGS: 216 10:37:52 -84.548330 77.355356 BFGS: 217 10:37:52 -85.195162 77.277118 BFGS: 218 10:37:53 -85.877051 77.105544 BFGS: 219 10:37:53 -86.587476 76.858474 BFGS: 220 10:37:53 -87.338145 76.438237 BFGS: 221 10:37:53 -88.115855 75.907236 BFGS: 222 10:37:53 -88.909024 75.262431 BFGS: 223 10:37:53 -89.757129 74.372807 BFGS: 224 10:37:53 -90.624028 73.381558 BFGS: 225 10:37:53 -91.532007 72.109064 BFGS: 226 10:37:53 -92.455482 70.698357 BFGS: 227 10:37:53 -93.411525 68.971701 BFGS: 228 10:37:53 -94.386388 67.072036 BFGS: 229 10:37:53 -95.394348 64.808628 BFGS: 230 10:37:53 -96.403443 62.380143 BFGS: 231 10:37:53 -97.449287 59.478729 BFGS: 232 10:37:53 -98.466494 56.539255 BFGS: 233 10:37:53 -99.549215 52.805269 BFGS: 234 10:37:54 -100.500827 49.730835 BFGS: 235 10:37:54 -101.706362 44.179821 BFGS: 236 10:37:54 -102.524177 41.302303 BFGS: 237 10:37:54 -103.751050 34.250826 BFGS: 238 10:37:54 -104.527779 30.521100 BFGS: 239 10:37:54 -105.526518 23.669659 BFGS: 240 10:37:54 -106.293339 17.960591 BFGS: 241 10:37:54 -107.190577 7.379849 BFGS: 242 10:37:54 -107.464138 1.456110 BFGS: 243 10:37:54 -107.524324 0.642106 BFGS: 244 10:37:54 -107.571989 0.830770 BFGS: 245 10:37:54 -107.615152 0.932913 BFGS: 246 10:37:54 -107.658482 1.006097 BFGS: 247 10:37:54 -107.703413 1.067357 BFGS: 248 10:37:54 -107.751525 1.113161 BFGS: 249 10:37:54 -107.802666 1.154206 BFGS: 250 10:37:54 -107.857803 1.193802 BFGS: 251 10:37:55 -107.917734 1.239852 BFGS: 252 10:37:55 -107.983058 1.285438 BFGS: 253 10:37:55 -108.054358 1.337035 BFGS: 254 10:37:55 -108.132530 1.398300 BFGS: 255 10:37:55 -108.218842 1.467402 BFGS: 256 10:37:55 -108.314102 1.559334 BFGS: 257 10:37:55 -108.420060 1.649197 BFGS: 258 10:37:55 -108.537054 1.750648 BFGS: 259 10:37:55 -108.666769 1.864745 BFGS: 260 10:37:55 -108.810932 1.992626 BFGS: 261 10:37:55 -108.971667 2.135530 BFGS: 262 10:37:55 -109.151517 2.294807 BFGS: 263 10:37:55 -109.353566 2.471902 BFGS: 264 10:37:55 -109.581963 2.680673 BFGS: 265 10:37:55 -109.841060 2.897984 BFGS: 266 10:37:55 -110.136453 3.143580 BFGS: 267 10:37:56 -110.474775 3.404962 BFGS: 268 10:37:56 -110.862478 3.686403 BFGS: 269 10:37:56 -111.306894 3.981831 BFGS: 270 10:37:56 -111.813236 4.277051 BFGS: 271 10:37:56 -112.381409 4.557971 BFGS: 272 10:37:56 -112.997342 4.807416 BFGS: 273 10:37:56 -113.619348 4.920980 BFGS: 274 10:37:56 -114.184410 4.862967 BFGS: 275 10:37:56 -114.630857 4.609622 BFGS: 276 10:37:56 -114.943757 4.197068 BFGS: 277 10:37:56 -115.162239 3.701050 BFGS: 278 10:37:56 -115.331564 3.643853 BFGS: 279 10:37:56 -115.472471 3.218841 BFGS: 280 10:37:56 -115.587349 2.361468 BFGS: 281 10:37:56 -115.671967 1.399559 BFGS: 282 10:37:56 -115.723873 1.618360 BFGS: 283 10:37:56 -115.749030 2.266750 BFGS: 284 10:37:56 -115.769606 3.225091 BFGS: 285 10:37:56 -115.824641 5.128343 BFGS: 286 10:37:57 -115.886600 6.660719 BFGS: 287 10:37:57 -115.955225 7.908458 BFGS: 288 10:37:57 -116.029078 8.968531 BFGS: 289 10:37:57 -116.107297 9.906769 BFGS: 290 10:37:57 -116.189171 10.760478 BFGS: 291 10:37:57 -116.274221 11.549904 BFGS: 292 10:37:57 -116.362985 12.305457 BFGS: 293 10:37:57 -116.451985 12.995014 BFGS: 294 10:37:57 -116.544161 13.639312 BFGS: 295 10:37:57 -116.638237 14.224077 BFGS: 296 10:37:57 -116.733630 14.733366 BFGS: 297 10:37:57 -116.829825 15.141261 BFGS: 298 10:37:57 -116.926609 15.407179 BFGS: 299 10:37:57 -117.023614 15.465990 BFGS: 300 10:37:57 -117.124511 15.179304 BFGS: 301 10:37:57 -117.232965 14.326843 BFGS: 302 10:37:57 -117.372017 12.154026 BFGS: 303 10:37:57 -117.559564 8.056149 BFGS: 304 10:37:57 -117.717338 3.850048 BFGS: 305 10:37:57 -117.777228 1.051049 BFGS: 306 10:37:57 -117.788425 0.308969 BFGS: 307 10:37:57 -117.789504 0.084232 BFGS: 308 10:37:57 -117.789580 0.018196 BFGS: 309 10:37:57 -117.789585 0.009139 BFGS: 310 10:37:58 -117.789585 0.002287 BFGS: 311 10:37:58 -117.789585 0.000114 BFGS: 312 10:37:58 -117.789585 0.000008 BFGS: 313 10:37:58 -117.789585 0.000002 BFGS: 314 10:37:58 -117.789585 0.000000 BFGS: 315 10:37:58 -117.789585 0.000000 Minimization converged after 315 steps. Maximum force component: 8.270535075370622e-09 eV/Angstrom Maximum stress component: 2.1711231868248358e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 3.69381606e-30 1.49716437e-01] [0.00000000e+00 2.34665961e-29 6.49716437e-01] [3.33333333e-01 6.66666667e-01 3.48603311e-02] [6.66666667e-01 3.33333333e-01 5.34860331e-01] [1.10563677e-30 0.00000000e+00 9.08784555e-01] [0.00000000e+00 2.08591966e-29 4.08784555e-01] [3.33333333e-01 6.66666667e-01 7.75796101e-01] [6.66666667e-01 3.33333333e-01 2.75796101e-01]] cellpar = Cell([[2.096107069794188, -2.5983858505920066e-16, 4.391173045425175e-15], [-1.048053534897094, 1.8152819714939146, -4.09975929376343e-15], [3.266318402601853e-14, -1.7022493934044042e-14, 14.579391173417864]]) forces = [[-1.85290307e-23 9.65644540e-24 -8.27053508e-09] [-1.85290322e-23 9.65644803e-24 -8.27053508e-09] [ 9.63031497e-24 -5.01886360e-24 4.29854287e-09] [ 9.63031277e-24 -5.01885978e-24 4.29854287e-09] [ 1.76226669e-24 -9.18409365e-25 7.86597395e-10] [ 1.76226669e-24 -9.18409365e-25 7.86597395e-10] [ 7.13645218e-24 -3.71917857e-24 3.18539454e-09] [ 7.13645218e-24 -3.71917857e-24 3.18539454e-09]] stress = [ 2.17112319e-10 2.17112319e-10 1.52059921e-10 4.13000813e-25 -8.04964616e-25 -4.20050362e-25] energy per atom = -14.72369817073685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0