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 15:58:00 -23.244212 3.2591 BFGS: 1 15:58:00 -23.684226 3.1902 BFGS: 2 15:58:00 -24.144468 3.0944 BFGS: 3 15:58:00 -24.590046 2.9867 BFGS: 4 15:58:00 -25.018279 2.8441 BFGS: 5 15:58:00 -25.421770 2.6646 BFGS: 6 15:58:00 -25.795690 2.4491 BFGS: 7 15:58:00 -26.134419 2.1943 BFGS: 8 15:58:00 -26.431543 1.8938 BFGS: 9 15:58:00 -26.680213 1.5464 BFGS: 10 15:58:00 -26.872549 1.1410 BFGS: 11 15:58:00 -26.999754 0.6750 BFGS: 12 15:58:00 -27.053045 0.1460 BFGS: 13 15:58:00 -27.054229 0.0477 BFGS: 14 15:58:00 -27.054316 0.0548 BFGS: 15 15:58:00 -27.062071 0.4664 BFGS: 16 15:58:00 -27.067614 0.8558 BFGS: 17 15:58:00 -27.074853 0.9601 BFGS: 18 15:58:00 -27.127186 0.8750 BFGS: 19 15:58:00 -27.165518 0.7214 BFGS: 20 15:58:00 -27.201290 0.6263 BFGS: 21 15:58:00 -27.238814 0.7846 BFGS: 22 15:58:00 -27.276265 1.0121 BFGS: 23 15:58:00 -27.313833 1.2462 BFGS: 24 15:58:00 -27.352133 1.4835 BFGS: 25 15:58:00 -27.391563 1.7288 BFGS: 26 15:58:00 -27.432142 1.9857 BFGS: 27 15:58:00 -27.474238 2.2493 BFGS: 28 15:58:00 -27.518340 2.5210 BFGS: 29 15:58:00 -27.565010 2.8004 BFGS: 30 15:58:00 -27.614895 3.0875 BFGS: 31 15:58:00 -27.669491 3.3705 BFGS: 32 15:58:01 -27.729974 3.6692 BFGS: 33 15:58:01 -27.796615 3.9782 BFGS: 34 15:58:01 -27.870191 4.2918 BFGS: 35 15:58:01 -27.952027 4.6125 BFGS: 36 15:58:01 -28.043469 4.9376 BFGS: 37 15:58:01 -28.146185 5.2668 BFGS: 38 15:58:01 -28.262212 5.5980 BFGS: 39 15:58:01 -28.394052 5.9287 BFGS: 40 15:58:01 -28.546021 6.2564 BFGS: 41 15:58:01 -28.721856 6.5827 BFGS: 42 15:58:01 -28.925747 6.8945 BFGS: 43 15:58:01 -29.166965 7.1961 BFGS: 44 15:58:01 -29.456089 7.4685 BFGS: 45 15:58:01 -29.811287 7.7034 BFGS: 46 15:58:01 -30.258812 7.8718 BFGS: 47 15:58:01 -30.839794 7.9395 BFGS: 48 15:58:01 -31.612159 7.8524 BFGS: 49 15:58:01 -32.657563 7.5380 BFGS: 50 15:58:01 -33.896598 7.6180 BFGS: 51 15:58:01 -35.264572 8.1697 BFGS: 52 15:58:01 -36.739188 8.5811 BFGS: 53 15:58:01 -38.293325 8.8541 BFGS: 54 15:58:01 -39.899193 8.9978 BFGS: 55 15:58:01 -41.529218 9.0167 BFGS: 56 15:58:01 -43.158417 8.9319 BFGS: 57 15:58:02 -44.761708 8.7602 BFGS: 58 15:58:02 -46.316646 8.5204 BFGS: 59 15:58:02 -47.818060 8.2383 BFGS: 60 15:58:02 -49.247413 7.9103 BFGS: 61 15:58:02 -50.606294 7.5487 BFGS: 62 15:58:02 -51.885812 7.1541 BFGS: 63 15:58:02 -53.083105 6.7270 BFGS: 64 15:58:02 -54.198690 6.2633 BFGS: 65 15:58:02 -55.232845 6.2158 BFGS: 66 15:58:02 -56.184543 6.4008 BFGS: 67 15:58:02 -57.051720 6.4478 BFGS: 68 15:58:02 -57.831482 6.3623 BFGS: 69 15:58:02 -58.518225 6.1152 BFGS: 70 15:58:02 -59.100340 5.7156 BFGS: 71 15:58:02 -59.567299 5.1609 BFGS: 72 15:58:02 -59.905694 4.4598 BFGS: 73 15:58:02 -60.102092 3.6273 BFGS: 74 15:58:02 -60.154604 3.2865 BFGS: 75 15:58:03 -60.183849 3.3224 BFGS: 76 15:58:03 -60.217171 3.6409 BFGS: 77 15:58:03 -60.231411 3.9330 BFGS: 78 15:58:03 -60.240228 4.1994 BFGS: 79 15:58:03 -60.244309 4.3458 BFGS: 80 15:58:03 -60.246088 4.4818 BFGS: 81 15:58:03 -60.246579 4.5057 BFGS: 82 15:58:03 -60.247601 4.5611 BFGS: 83 15:58:03 -60.249235 4.6059 BFGS: 84 15:58:03 -60.254825 4.7002 BFGS: 85 15:58:03 -60.268130 4.8334 BFGS: 86 15:58:03 -60.304049 5.0499 BFGS: 87 15:58:03 -60.395347 5.3650 BFGS: 88 15:58:03 -60.575284 5.6843 BFGS: 89 15:58:03 -60.829302 5.8819 BFGS: 90 15:58:03 -61.153027 6.3386 BFGS: 91 15:58:03 -61.501466 6.7200 BFGS: 92 15:58:03 -61.872122 6.9117 BFGS: 93 15:58:03 -62.262451 6.9351 BFGS: 94 15:58:03 -62.668259 6.7953 BFGS: 95 15:58:03 -63.081257 6.4943 BFGS: 96 15:58:03 -63.490400 6.0354 BFGS: 97 15:58:03 -63.881802 5.4281 BFGS: 98 15:58:03 -64.236836 4.7354 BFGS: 99 15:58:03 -64.546765 3.9119 BFGS: 100 15:58:03 -64.800855 3.0566 BFGS: 101 15:58:04 -64.997567 2.0779 BFGS: 102 15:58:04 -65.129348 1.4917 BFGS: 103 15:58:04 -65.222213 0.6847 BFGS: 104 15:58:04 -65.302043 0.9312 BFGS: 105 15:58:04 -65.378334 1.2723 BFGS: 106 15:58:04 -65.459365 1.3552 BFGS: 107 15:58:04 -65.552065 1.5113 BFGS: 108 15:58:04 -65.656102 1.5759 BFGS: 109 15:58:04 -65.752262 1.5853 BFGS: 110 15:58:04 -65.907809 1.8791 BFGS: 111 15:58:04 -66.063958 2.2882 BFGS: 112 15:58:04 -66.253024 2.5033 BFGS: 113 15:58:04 -66.383839 2.7132 BFGS: 114 15:58:04 -66.665025 2.9953 BFGS: 115 15:58:04 -66.963903 3.2959 BFGS: 116 15:58:04 -67.243044 3.4961 BFGS: 117 15:58:04 -67.554416 3.9893 BFGS: 118 15:58:05 -67.869627 4.3863 BFGS: 119 15:58:05 -68.287367 4.4644 BFGS: 120 15:58:05 -68.700471 4.5597 BFGS: 121 15:58:05 -68.988795 4.2435 BFGS: 122 15:58:05 -69.597550 4.9813 BFGS: 123 15:58:05 -70.189178 5.6938 BFGS: 124 15:58:05 -70.779332 6.4425 BFGS: 125 15:58:05 -71.366780 7.2462 BFGS: 126 15:58:05 -71.942825 8.1370 BFGS: 127 15:58:05 -72.491636 9.0306 BFGS: 128 15:58:05 -73.010042 11.7077 BFGS: 129 15:58:05 -73.480306 14.9136 BFGS: 130 15:58:05 -73.889861 18.3819 BFGS: 131 15:58:05 -74.232717 22.0303 BFGS: 132 15:58:05 -74.517979 25.7096 BFGS: 133 15:58:05 -74.766725 29.3100 BFGS: 134 15:58:05 -74.992674 32.7185 BFGS: 135 15:58:05 -75.196244 36.1856 BFGS: 136 15:58:05 -75.382161 39.1332 BFGS: 137 15:58:05 -75.543867 42.5305 BFGS: 138 15:58:05 -75.696937 45.2116 BFGS: 139 15:58:05 -75.835804 47.9278 BFGS: 140 15:58:05 -75.967875 50.2618 BFGS: 141 15:58:05 -76.089091 52.6413 BFGS: 142 15:58:05 -76.204577 54.6385 BFGS: 143 15:58:05 -76.309705 56.5694 BFGS: 144 15:58:05 -76.411387 58.1225 BFGS: 145 15:58:05 -76.505304 59.7284 BFGS: 146 15:58:06 -76.597323 60.9739 BFGS: 147 15:58:06 -76.682949 62.3264 BFGS: 148 15:58:06 -76.767238 63.3239 BFGS: 149 15:58:06 -76.846878 64.4029 BFGS: 150 15:58:06 -76.926094 65.2082 BFGS: 151 15:58:06 -77.001935 66.1809 BFGS: 152 15:58:06 -77.077132 66.8916 BFGS: 153 15:58:06 -77.149842 67.5815 BFGS: 154 15:58:06 -77.221851 68.1348 BFGS: 155 15:58:06 -77.292126 68.7101 BFGS: 156 15:58:06 -77.361613 69.1804 BFGS: 157 15:58:06 -77.429704 69.6566 BFGS: 158 15:58:06 -77.496961 70.0537 BFGS: 159 15:58:06 -77.562944 70.4528 BFGS: 160 15:58:06 -77.628044 70.7871 BFGS: 161 15:58:06 -77.691851 71.1246 BFGS: 162 15:58:06 -77.754652 71.4095 BFGS: 163 15:58:06 -77.816096 71.7032 BFGS: 164 15:58:06 -77.877070 71.9173 BFGS: 165 15:58:06 -77.935983 72.1790 BFGS: 166 15:58:06 -77.994376 72.3617 BFGS: 167 15:58:06 -78.051089 72.5768 BFGS: 168 15:58:07 -78.106192 72.7252 BFGS: 169 15:58:07 -78.159136 72.9131 BFGS: 170 15:58:07 -78.210250 73.0689 BFGS: 171 15:58:07 -78.258770 73.1316 BFGS: 172 15:58:07 -78.304727 73.3753 BFGS: 173 15:58:07 -78.348418 73.3434 BFGS: 174 15:58:07 -78.389789 73.5881 BFGS: 175 15:58:07 -78.428281 73.5461 BFGS: 176 15:58:07 -78.463499 73.7619 BFGS: 177 15:58:07 -78.496239 73.6641 BFGS: 178 15:58:07 -78.525158 73.8721 BFGS: 179 15:58:07 -78.550969 73.7538 BFGS: 180 15:58:07 -78.572940 73.9131 BFGS: 181 15:58:07 -78.591397 73.7829 BFGS: 182 15:58:07 -78.605936 73.8724 BFGS: 183 15:58:07 -78.616459 73.7028 BFGS: 184 15:58:08 -78.622174 73.8088 BFGS: 185 15:58:08 -78.624228 73.6527 BFGS: 186 15:58:08 -78.624963 73.6669 BFGS: 187 15:58:08 -78.625226 73.6328 BFGS: 188 15:58:08 -78.625318 73.6095 BFGS: 189 15:58:08 -78.625351 73.6116 BFGS: 190 15:58:08 -78.625380 73.5948 BFGS: 191 15:58:08 -78.625398 73.6013 BFGS: 192 15:58:08 -78.625509 73.6059 BFGS: 193 15:58:08 -78.625763 73.6239 BFGS: 194 15:58:08 -78.626477 73.6475 BFGS: 195 15:58:08 -78.628303 73.6904 BFGS: 196 15:58:08 -78.633130 73.7585 BFGS: 197 15:58:08 -78.645725 73.8738 BFGS: 198 15:58:08 -78.673811 74.0270 BFGS: 199 15:58:08 -78.720993 74.1770 BFGS: 200 15:58:08 -78.794422 74.3142 BFGS: 201 15:58:08 -78.889444 74.4982 BFGS: 202 15:58:09 -79.022159 74.6820 BFGS: 203 15:58:09 -79.188578 74.8849 BFGS: 204 15:58:09 -79.389311 75.0964 BFGS: 205 15:58:09 -79.628013 75.3312 BFGS: 206 15:58:09 -79.903168 75.5756 BFGS: 207 15:58:09 -80.215084 75.8278 BFGS: 208 15:58:09 -80.562852 76.0825 BFGS: 209 15:58:09 -80.946914 76.3255 BFGS: 210 15:58:09 -81.362451 76.5404 BFGS: 211 15:58:09 -81.814595 76.7558 BFGS: 212 15:58:09 -82.289049 76.9612 BFGS: 213 15:58:09 -82.797066 77.2508 BFGS: 214 15:58:09 -83.354608 77.3129 BFGS: 215 15:58:09 -83.929739 77.3645 BFGS: 216 15:58:09 -84.548330 77.3554 BFGS: 217 15:58:09 -85.195162 77.2771 BFGS: 218 15:58:09 -85.877051 77.1055 BFGS: 219 15:58:09 -86.587476 76.8585 BFGS: 220 15:58:09 -87.338145 76.4382 BFGS: 221 15:58:09 -88.115855 75.9072 BFGS: 222 15:58:10 -88.909024 75.2624 BFGS: 223 15:58:10 -89.757129 74.3728 BFGS: 224 15:58:10 -90.624028 73.3816 BFGS: 225 15:58:10 -91.532007 72.1091 BFGS: 226 15:58:10 -92.455482 70.6984 BFGS: 227 15:58:10 -93.411525 68.9717 BFGS: 228 15:58:10 -94.386388 67.0720 BFGS: 229 15:58:10 -95.394348 64.8086 BFGS: 230 15:58:10 -96.403443 62.3801 BFGS: 231 15:58:10 -97.449287 59.4787 BFGS: 232 15:58:10 -98.466494 56.5393 BFGS: 233 15:58:10 -99.549215 52.8053 BFGS: 234 15:58:10 -100.500827 49.7308 BFGS: 235 15:58:10 -101.706362 44.1798 BFGS: 236 15:58:11 -102.524177 41.3023 BFGS: 237 15:58:11 -103.751050 34.2508 BFGS: 238 15:58:11 -104.527779 30.5211 BFGS: 239 15:58:11 -105.526518 23.6697 BFGS: 240 15:58:11 -106.293339 17.9606 BFGS: 241 15:58:11 -107.190577 7.3798 BFGS: 242 15:58:11 -107.464138 1.4561 BFGS: 243 15:58:11 -107.524324 0.6421 BFGS: 244 15:58:11 -107.571989 0.8308 BFGS: 245 15:58:11 -107.615152 0.9329 BFGS: 246 15:58:11 -107.658482 1.0061 BFGS: 247 15:58:11 -107.703413 1.0674 BFGS: 248 15:58:11 -107.751525 1.1132 BFGS: 249 15:58:11 -107.802666 1.1542 BFGS: 250 15:58:11 -107.857803 1.1938 BFGS: 251 15:58:11 -107.917734 1.2399 BFGS: 252 15:58:11 -107.983058 1.2854 BFGS: 253 15:58:11 -108.054358 1.3370 BFGS: 254 15:58:11 -108.132530 1.3983 BFGS: 255 15:58:11 -108.218842 1.4674 BFGS: 256 15:58:12 -108.314102 1.5593 BFGS: 257 15:58:12 -108.420060 1.6492 BFGS: 258 15:58:12 -108.537054 1.7506 BFGS: 259 15:58:12 -108.666769 1.8647 BFGS: 260 15:58:12 -108.810932 1.9926 BFGS: 261 15:58:12 -108.971667 2.1355 BFGS: 262 15:58:12 -109.151517 2.2948 BFGS: 263 15:58:12 -109.353566 2.4719 BFGS: 264 15:58:12 -109.581963 2.6807 BFGS: 265 15:58:12 -109.841060 2.8980 BFGS: 266 15:58:13 -110.136453 3.1436 BFGS: 267 15:58:13 -110.474775 3.4050 BFGS: 268 15:58:13 -110.862478 3.6864 BFGS: 269 15:58:13 -111.306894 3.9818 BFGS: 270 15:58:13 -111.813236 4.2771 BFGS: 271 15:58:13 -112.381409 4.5580 BFGS: 272 15:58:13 -112.997342 4.8074 BFGS: 273 15:58:13 -113.619348 4.9210 BFGS: 274 15:58:13 -114.184410 4.8630 BFGS: 275 15:58:13 -114.630857 4.6096 BFGS: 276 15:58:13 -114.943757 4.1971 BFGS: 277 15:58:13 -115.162239 3.7011 BFGS: 278 15:58:13 -115.331564 3.6439 BFGS: 279 15:58:13 -115.472471 3.2188 BFGS: 280 15:58:13 -115.587349 2.3615 BFGS: 281 15:58:14 -115.671967 1.3996 BFGS: 282 15:58:14 -115.723873 1.6184 BFGS: 283 15:58:14 -115.749030 2.2668 BFGS: 284 15:58:14 -115.769606 3.2251 BFGS: 285 15:58:14 -115.824641 5.1283 BFGS: 286 15:58:14 -115.886600 6.6607 BFGS: 287 15:58:14 -115.955225 7.9085 BFGS: 288 15:58:14 -116.029078 8.9685 BFGS: 289 15:58:14 -116.107297 9.9068 BFGS: 290 15:58:14 -116.189171 10.7605 BFGS: 291 15:58:14 -116.274221 11.5499 BFGS: 292 15:58:14 -116.362985 12.3055 BFGS: 293 15:58:14 -116.451985 12.9950 BFGS: 294 15:58:14 -116.544161 13.6393 BFGS: 295 15:58:14 -116.638237 14.2241 BFGS: 296 15:58:14 -116.733630 14.7334 BFGS: 297 15:58:14 -116.829825 15.1413 BFGS: 298 15:58:14 -116.926609 15.4072 BFGS: 299 15:58:15 -117.023614 15.4660 BFGS: 300 15:58:15 -117.124511 15.1793 BFGS: 301 15:58:15 -117.232965 14.3268 BFGS: 302 15:58:15 -117.372017 12.1540 BFGS: 303 15:58:15 -117.559564 8.0561 BFGS: 304 15:58:15 -117.717338 3.8500 BFGS: 305 15:58:15 -117.777228 1.0510 BFGS: 306 15:58:15 -117.788425 0.3090 BFGS: 307 15:58:15 -117.789504 0.0842 BFGS: 308 15:58:15 -117.789580 0.0182 BFGS: 309 15:58:15 -117.789585 0.0091 BFGS: 310 15:58:15 -117.789585 0.0023 BFGS: 311 15:58:15 -117.789585 0.0001 BFGS: 312 15:58:15 -117.789585 0.0000 BFGS: 313 15:58:16 -117.789585 0.0000 BFGS: 314 15:58:16 -117.789585 0.0000 BFGS: 315 15:58:16 -117.789585 0.0000 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