element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR8_160_4a_4a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7976769', '9.8112999', '0.062491528', '0.47913576', '0.89585527', '0.64590344', '0.99999348', '0.41663279', '0.83335544', '0.58334184'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06249153] [0. 0. 0.47913576] [0. 0. 0.89585527] [0. 0. 0.64590344] [0. 0. 0.99999348] [0. 0. 0.41663279] [0. 0. 0.83335544] [0. 0. 0.58334184]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 37.2601]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -69.734149 3.2668 BFGS: 1 16:06:57 -70.177657 3.2437 BFGS: 2 16:06:57 -70.649653 3.2173 BFGS: 3 16:06:57 -71.117967 3.1890 BFGS: 4 16:06:57 -71.582181 3.1587 BFGS: 5 16:06:57 -72.041873 3.1261 BFGS: 6 16:06:57 -72.496608 3.0910 BFGS: 7 16:06:57 -72.945947 3.0534 BFGS: 8 16:06:57 -73.390967 3.0261 BFGS: 9 16:06:57 -73.831873 2.9831 BFGS: 10 16:06:57 -74.266227 2.9414 BFGS: 11 16:06:57 -74.693160 2.8925 BFGS: 12 16:06:57 -75.112299 2.8402 BFGS: 13 16:06:57 -75.523140 2.7843 BFGS: 14 16:06:57 -75.925153 2.7246 BFGS: 15 16:06:58 -76.317781 2.6611 BFGS: 16 16:06:58 -76.700444 2.5937 BFGS: 17 16:06:58 -77.072538 2.5222 BFGS: 18 16:06:58 -77.433434 2.4464 BFGS: 19 16:06:58 -77.782514 2.3671 BFGS: 20 16:06:58 -78.119098 2.2823 BFGS: 21 16:06:58 -78.442454 2.1928 BFGS: 22 16:06:58 -78.751855 2.0984 BFGS: 23 16:06:58 -79.046548 1.9989 BFGS: 24 16:06:58 -79.325757 1.8942 BFGS: 25 16:06:58 -79.588713 1.7863 BFGS: 26 16:06:58 -79.834992 1.6715 BFGS: 27 16:06:58 -80.063356 1.5503 BFGS: 28 16:06:58 -80.272867 1.4229 BFGS: 29 16:06:58 -80.462653 1.2894 BFGS: 30 16:06:58 -80.631812 1.1496 BFGS: 31 16:06:58 -80.779428 1.0035 BFGS: 32 16:06:58 -80.904583 0.8510 BFGS: 33 16:06:58 -81.006443 0.6923 BFGS: 34 16:06:58 -81.084105 0.5272 BFGS: 35 16:06:58 -81.136768 0.3562 BFGS: 36 16:06:58 -81.163906 0.1809 BFGS: 37 16:06:58 -81.168070 0.0785 BFGS: 38 16:06:58 -81.168244 0.0814 BFGS: 39 16:06:58 -81.174563 0.2367 BFGS: 40 16:06:58 -81.185734 0.1980 BFGS: 41 16:06:58 -81.197297 0.1854 BFGS: 42 16:06:58 -81.205935 0.2194 BFGS: 43 16:06:58 -81.236159 0.2747 BFGS: 44 16:06:58 -81.265393 0.3459 BFGS: 45 16:06:58 -81.298303 0.4134 BFGS: 46 16:06:59 -81.335385 0.4773 BFGS: 47 16:06:59 -81.376753 0.5425 BFGS: 48 16:06:59 -81.422313 0.6054 BFGS: 49 16:06:59 -81.472197 0.6686 BFGS: 50 16:06:59 -81.526339 0.7319 BFGS: 51 16:06:59 -81.584773 0.7955 BFGS: 52 16:06:59 -81.647504 0.8595 BFGS: 53 16:06:59 -81.714596 0.9239 BFGS: 54 16:06:59 -81.786081 0.9893 BFGS: 55 16:06:59 -81.861801 1.0548 BFGS: 56 16:06:59 -81.941907 1.1211 BFGS: 57 16:06:59 -82.026387 1.1880 BFGS: 58 16:06:59 -82.115278 1.2557 BFGS: 59 16:06:59 -82.208606 1.3241 BFGS: 60 16:06:59 -82.306407 1.3934 BFGS: 61 16:06:59 -82.408721 1.4635 BFGS: 62 16:06:59 -82.515590 1.5345 BFGS: 63 16:06:59 -82.627064 1.6064 BFGS: 64 16:06:59 -82.743199 1.6793 BFGS: 65 16:06:59 -82.864293 1.7581 BFGS: 66 16:06:59 -82.990063 1.8358 BFGS: 67 16:07:00 -83.120875 1.9123 BFGS: 68 16:07:00 -83.256749 1.9896 BFGS: 69 16:07:00 -83.397660 2.0679 BFGS: 70 16:07:00 -83.543743 2.1474 BFGS: 71 16:07:00 -83.695114 2.2282 BFGS: 72 16:07:00 -83.851910 2.3103 BFGS: 73 16:07:00 -84.014281 2.3939 BFGS: 74 16:07:00 -84.182398 2.4789 BFGS: 75 16:07:00 -84.356455 2.5655 BFGS: 76 16:07:00 -84.536670 2.6537 BFGS: 77 16:07:00 -84.723305 2.7445 BFGS: 78 16:07:00 -84.916645 2.8363 BFGS: 79 16:07:00 -85.116982 2.9300 BFGS: 80 16:07:00 -85.324709 3.0257 BFGS: 81 16:07:00 -85.540258 3.1235 BFGS: 82 16:07:00 -85.764129 3.2237 BFGS: 83 16:07:00 -85.996909 3.3264 BFGS: 84 16:07:00 -86.239285 3.4316 BFGS: 85 16:07:00 -86.492066 3.5397 BFGS: 86 16:07:01 -86.756213 3.6509 BFGS: 87 16:07:01 -87.033041 3.7696 BFGS: 88 16:07:01 -87.324491 3.8877 BFGS: 89 16:07:01 -87.630995 4.0135 BFGS: 90 16:07:01 -87.955836 4.1395 BFGS: 91 16:07:01 -88.300003 4.2697 BFGS: 92 16:07:01 -88.666855 4.4054 BFGS: 93 16:07:01 -89.060169 4.5465 BFGS: 94 16:07:01 -89.484301 4.6946 BFGS: 95 16:07:01 -89.945295 4.8575 BFGS: 96 16:07:01 -90.452512 5.0414 BFGS: 97 16:07:01 -90.815007 5.2024 BFGS: 98 16:07:01 -91.321082 5.3134 BFGS: 99 16:07:01 -91.859909 5.4062 BFGS: 100 16:07:01 -92.443154 5.4904 BFGS: 101 16:07:01 -93.073849 5.5603 BFGS: 102 16:07:01 -93.752804 5.6090 BFGS: 103 16:07:01 -94.473987 5.6418 BFGS: 104 16:07:02 -95.186157 5.6487 BFGS: 105 16:07:02 -95.903984 5.5954 BFGS: 106 16:07:02 -96.620303 5.4894 BFGS: 107 16:07:02 -97.322297 5.3119 BFGS: 108 16:07:02 -97.997737 5.0469 BFGS: 109 16:07:02 -98.636133 4.7049 BFGS: 110 16:07:02 -99.232351 4.2916 BFGS: 111 16:07:02 -99.788081 3.8179 BFGS: 112 16:07:02 -100.310898 3.2977 BFGS: 113 16:07:02 -100.811688 2.7445 BFGS: 114 16:07:02 -101.301956 2.1695 BFGS: 115 16:07:02 -101.791861 2.3994 BFGS: 116 16:07:02 -102.289405 2.7184 BFGS: 117 16:07:02 -102.800031 3.0315 BFGS: 118 16:07:02 -103.326723 3.3400 BFGS: 119 16:07:02 -103.870333 3.6455 BFGS: 120 16:07:02 -104.430037 3.9490 BFGS: 121 16:07:03 -105.003842 4.2515 BFGS: 122 16:07:03 -105.588994 4.5542 BFGS: 123 16:07:03 -106.182503 4.8574 BFGS: 124 16:07:03 -106.781439 5.1625 BFGS: 125 16:07:03 -107.383197 5.4705 BFGS: 126 16:07:03 -107.985708 5.7822 BFGS: 127 16:07:03 -108.587213 6.0988 BFGS: 128 16:07:03 -109.186712 6.4206 BFGS: 129 16:07:03 -109.783199 6.7478 BFGS: 130 16:07:03 -110.376434 7.2851 BFGS: 131 16:07:03 -110.966322 7.9112 BFGS: 132 16:07:03 -111.550576 8.5577 BFGS: 133 16:07:03 -112.131117 9.2344 BFGS: 134 16:07:03 -112.708228 9.9288 BFGS: 135 16:07:03 -113.282385 10.6384 BFGS: 136 16:07:03 -113.850732 11.3759 BFGS: 137 16:07:03 -114.416702 12.1347 BFGS: 138 16:07:03 -114.980376 12.9240 BFGS: 139 16:07:03 -115.542136 13.7478 BFGS: 140 16:07:04 -116.104263 14.5861 BFGS: 141 16:07:04 -116.664568 15.4740 BFGS: 142 16:07:04 -117.227885 16.3649 BFGS: 143 16:07:04 -117.790865 17.3212 BFGS: 144 16:07:04 -118.359747 18.2978 BFGS: 145 16:07:04 -118.934023 19.3270 BFGS: 146 16:07:04 -119.518525 20.3885 BFGS: 147 16:07:04 -120.114132 21.4999 BFGS: 148 16:07:04 -120.725538 22.6541 BFGS: 149 16:07:04 -121.354894 23.8656 BFGS: 150 16:07:04 -122.008654 25.1260 BFGS: 151 16:07:04 -122.672350 26.4068 BFGS: 152 16:07:04 -123.303387 27.5994 BFGS: 153 16:07:04 -123.922003 28.7278 BFGS: 154 16:07:04 -124.526842 29.7551 BFGS: 155 16:07:04 -125.134885 30.7126 BFGS: 156 16:07:04 -125.742274 31.5592 BFGS: 157 16:07:04 -126.364666 32.3249 BFGS: 158 16:07:04 -126.992611 33.0003 BFGS: 159 16:07:04 -127.652558 33.6081 BFGS: 160 16:07:04 -128.324626 34.0904 BFGS: 161 16:07:05 -129.037830 34.5325 BFGS: 162 16:07:05 -129.767508 34.8661 BFGS: 163 16:07:05 -130.546975 35.1345 BFGS: 164 16:07:05 -131.351491 35.3101 BFGS: 165 16:07:05 -132.209117 35.4062 BFGS: 166 16:07:05 -133.099206 35.4329 BFGS: 167 16:07:05 -134.042162 35.3886 BFGS: 168 16:07:05 -135.026371 35.2696 BFGS: 169 16:07:05 -136.064828 35.0702 BFGS: 170 16:07:05 -137.145526 34.8217 BFGS: 171 16:07:05 -138.282888 34.5018 BFGS: 172 16:07:05 -139.458823 34.1418 BFGS: 173 16:07:05 -140.691003 33.7265 BFGS: 174 16:07:05 -141.954933 33.2835 BFGS: 175 16:07:05 -143.270546 32.8030 BFGS: 176 16:07:05 -144.612032 32.3069 BFGS: 177 16:07:05 -145.996342 31.7894 BFGS: 178 16:07:05 -147.402631 31.2634 BFGS: 179 16:07:05 -148.839477 30.7345 BFGS: 180 16:07:05 -150.295748 30.2051 BFGS: 181 16:07:05 -151.775662 29.6750 BFGS: 182 16:07:05 -153.272006 29.1547 BFGS: 183 16:07:06 -154.790988 28.6321 BFGS: 184 16:07:06 -156.330269 28.1030 BFGS: 185 16:07:06 -157.891606 27.5753 BFGS: 186 16:07:06 -159.477351 27.0298 BFGS: 187 16:07:06 -161.087253 26.4787 BFGS: 188 16:07:06 -162.728408 25.9011 BFGS: 189 16:07:06 -164.401586 25.2950 BFGS: 190 16:07:06 -166.115399 24.6521 BFGS: 191 16:07:06 -167.876642 23.9542 BFGS: 192 16:07:06 -169.689749 23.1921 BFGS: 193 16:07:06 -171.563375 22.3431 BFGS: 194 16:07:06 -173.485426 21.4171 BFGS: 195 16:07:07 -175.482664 20.3660 BFGS: 196 16:07:07 -177.542606 19.1930 BFGS: 197 16:07:07 -179.682087 17.8484 BFGS: 198 16:07:07 -181.898705 16.3114 BFGS: 199 16:07:07 -184.204641 14.5115 BFGS: 200 16:07:07 -186.263732 12.6709 BFGS: 201 16:07:07 -187.752328 11.1368 BFGS: 202 16:07:07 -188.874340 9.8279 BFGS: 203 16:07:07 -189.746689 8.6813 BFGS: 204 16:07:07 -190.443235 7.6680 BFGS: 205 16:07:07 -191.008191 6.7691 BFGS: 206 16:07:07 -191.471285 5.9650 BFGS: 207 16:07:07 -191.854332 5.2460 BFGS: 208 16:07:07 -192.173523 4.6029 BFGS: 209 16:07:07 -192.441647 4.0314 BFGS: 210 16:07:08 -192.668791 3.5225 BFGS: 211 16:07:08 -192.863636 3.0715 BFGS: 212 16:07:08 -193.032882 2.6668 BFGS: 213 16:07:08 -193.182156 2.3039 BFGS: 214 16:07:08 -193.316021 1.9862 BFGS: 215 16:07:08 -193.438001 1.7018 BFGS: 216 16:07:08 -193.551019 1.4517 BFGS: 217 16:07:08 -193.657267 1.2325 BFGS: 218 16:07:08 -193.758567 1.3171 BFGS: 219 16:07:08 -193.856087 1.3947 BFGS: 220 16:07:08 -193.950853 1.4571 BFGS: 221 16:07:09 -194.043553 1.5065 BFGS: 222 16:07:09 -194.134681 1.5441 BFGS: 223 16:07:09 -194.224582 1.5713 BFGS: 224 16:07:09 -194.313529 1.5892 BFGS: 225 16:07:09 -194.401608 1.5986 BFGS: 226 16:07:09 -194.489029 1.6000 BFGS: 227 16:07:09 -194.575747 1.5976 BFGS: 228 16:07:09 -194.661944 1.5895 BFGS: 229 16:07:09 -194.747520 1.5772 BFGS: 230 16:07:09 -194.832619 1.5613 BFGS: 231 16:07:09 -194.917365 1.5433 BFGS: 232 16:07:09 -195.001710 1.5229 BFGS: 233 16:07:09 -195.085791 1.5012 BFGS: 234 16:07:09 -195.169703 1.4790 BFGS: 235 16:07:10 -195.253933 1.4566 BFGS: 236 16:07:10 -195.338669 1.4318 BFGS: 237 16:07:10 -195.424333 1.4045 BFGS: 238 16:07:10 -195.511285 1.3745 BFGS: 239 16:07:10 -195.599812 1.3419 BFGS: 240 16:07:10 -195.690199 1.3073 BFGS: 241 16:07:10 -195.782731 1.2705 BFGS: 242 16:07:10 -195.877674 1.2318 BFGS: 243 16:07:10 -195.975290 1.1916 BFGS: 244 16:07:10 -196.075829 1.1501 BFGS: 245 16:07:10 -196.179536 1.1076 BFGS: 246 16:07:10 -196.287097 1.0880 BFGS: 247 16:07:10 -196.397900 1.0999 BFGS: 248 16:07:11 -196.512999 1.1172 BFGS: 249 16:07:11 -196.632442 1.1337 BFGS: 250 16:07:11 -196.756239 1.1520 BFGS: 251 16:07:11 -196.884706 1.1717 BFGS: 252 16:07:11 -197.017962 1.2056 BFGS: 253 16:07:11 -197.156351 1.2840 BFGS: 254 16:07:11 -197.300006 1.3636 BFGS: 255 16:07:11 -197.449181 1.4448 BFGS: 256 16:07:11 -197.604093 1.5276 BFGS: 257 16:07:11 -197.765061 1.6179 BFGS: 258 16:07:11 -197.932004 1.7018 BFGS: 259 16:07:11 -198.105497 1.7880 BFGS: 260 16:07:11 -198.285545 1.8753 BFGS: 261 16:07:11 -198.472371 1.9640 BFGS: 262 16:07:11 -198.666308 2.0577 BFGS: 263 16:07:11 -198.867298 2.1480 BFGS: 264 16:07:11 -199.076796 2.2407 BFGS: 265 16:07:11 -199.295916 2.3376 BFGS: 266 16:07:11 -199.521963 2.4314 BFGS: 267 16:07:12 -199.756081 2.5267 BFGS: 268 16:07:12 -199.998451 2.6262 BFGS: 269 16:07:12 -200.249128 2.7220 BFGS: 270 16:07:12 -200.509092 2.8155 BFGS: 271 16:07:12 -200.779423 2.9168 BFGS: 272 16:07:12 -201.057817 3.0146 BFGS: 273 16:07:12 -201.346970 3.1139 BFGS: 274 16:07:12 -201.646140 3.2160 BFGS: 275 16:07:12 -201.954238 3.3182 BFGS: 276 16:07:12 -202.272193 3.4203 BFGS: 277 16:07:12 -202.600032 3.5235 BFGS: 278 16:07:12 -202.938110 3.6266 BFGS: 279 16:07:12 -203.286557 3.7309 BFGS: 280 16:07:12 -203.645664 3.8351 BFGS: 281 16:07:12 -204.015596 3.9407 BFGS: 282 16:07:12 -204.396652 4.0530 BFGS: 283 16:07:12 -204.788407 4.1588 BFGS: 284 16:07:12 -205.192444 4.2653 BFGS: 285 16:07:12 -205.609013 4.3734 BFGS: 286 16:07:12 -206.048233 4.4933 BFGS: 287 16:07:12 -206.493348 4.6120 BFGS: 288 16:07:12 -206.952729 4.7234 BFGS: 289 16:07:12 -207.423660 4.8382 BFGS: 290 16:07:12 -207.908970 4.9503 BFGS: 291 16:07:13 -208.405916 5.0640 BFGS: 292 16:07:13 -208.920223 5.1780 BFGS: 293 16:07:13 -209.444626 5.2998 BFGS: 294 16:07:13 -209.986488 5.4086 BFGS: 295 16:07:13 -210.537497 5.5435 BFGS: 296 16:07:13 -211.111856 5.6185 BFGS: 297 16:07:13 -211.683067 5.6523 BFGS: 298 16:07:13 -212.286237 5.7909 BFGS: 299 16:07:13 -212.899527 5.9068 BFGS: 300 16:07:13 -213.532119 6.0526 BFGS: 301 16:07:13 -214.175070 6.1694 BFGS: 302 16:07:13 -214.840616 6.2983 BFGS: 303 16:07:13 -215.516604 6.4194 BFGS: 304 16:07:13 -216.217631 6.5613 BFGS: 305 16:07:13 -216.923192 6.6800 BFGS: 306 16:07:13 -217.664901 6.8194 BFGS: 307 16:07:13 -218.394543 6.9295 BFGS: 308 16:07:13 -219.222416 7.1428 BFGS: 309 16:07:13 -220.009818 7.3032 BFGS: 310 16:07:13 -220.808408 7.4035 BFGS: 311 16:07:13 -221.612546 7.5971 BFGS: 312 16:07:13 -222.422895 7.7711 BFGS: 313 16:07:13 -223.320989 7.7612 BFGS: 314 16:07:14 -224.183191 7.8478 BFGS: 315 16:07:14 -224.954397 7.8704 BFGS: 316 16:07:14 -225.917998 8.0636 BFGS: 317 16:07:14 -226.879626 8.2527 BFGS: 318 16:07:14 -227.840363 8.4484 BFGS: 319 16:07:14 -228.786523 8.6490 BFGS: 320 16:07:14 -229.702114 8.8521 BFGS: 321 16:07:14 -230.562753 9.0646 BFGS: 322 16:07:14 -231.308469 9.2767 BFGS: 323 16:07:14 -231.904310 9.4311 BFGS: 324 16:07:14 -232.690952 9.3302 BFGS: 325 16:07:14 -233.513714 9.3076 BFGS: 326 16:07:14 -234.342992 9.2918 BFGS: 327 16:07:14 -235.173634 9.2773 BFGS: 328 16:07:14 -236.004635 9.2637 BFGS: 329 16:07:14 -236.835452 9.2510 BFGS: 330 16:07:14 -237.665579 9.2392 BFGS: 331 16:07:14 -238.494781 9.2415 BFGS: 332 16:07:14 -239.322687 9.2296 BFGS: 333 16:07:14 -240.147623 9.2180 BFGS: 334 16:07:14 -240.971050 9.2094 BFGS: 335 16:07:15 -241.792133 9.2117 BFGS: 336 16:07:15 -242.607515 9.3156 BFGS: 337 16:07:15 -243.420876 9.4739 BFGS: 338 16:07:15 -244.232175 9.6429 BFGS: 339 16:07:15 -245.041139 9.7948 BFGS: 340 16:07:15 -245.847381 9.9439 BFGS: 341 16:07:15 -246.650531 10.0931 BFGS: 342 16:07:15 -247.451784 10.2384 BFGS: 343 16:07:15 -248.250066 10.3833 BFGS: 344 16:07:15 -249.047976 10.5253 BFGS: 345 16:07:15 -249.843842 10.6658 BFGS: 346 16:07:15 -250.638110 10.8061 BFGS: 347 16:07:15 -251.423142 10.9572 BFGS: 348 16:07:15 -252.210165 11.0997 BFGS: 349 16:07:15 -252.996105 11.2368 BFGS: 350 16:07:15 -253.780252 11.3719 BFGS: 351 16:07:15 -254.563741 11.5343 BFGS: 352 16:07:15 -255.355897 11.6647 BFGS: 353 16:07:15 -256.141381 11.7923 BFGS: 354 16:07:15 -256.926246 11.9208 BFGS: 355 16:07:15 -257.709469 12.0444 BFGS: 356 16:07:15 -258.491752 12.1660 BFGS: 357 16:07:15 -259.273455 12.2884 BFGS: 358 16:07:16 -260.056162 12.4075 BFGS: 359 16:07:16 -260.841785 12.5236 BFGS: 360 16:07:16 -261.625958 12.6367 BFGS: 361 16:07:16 -262.409770 12.7530 BFGS: 362 16:07:16 -263.194263 12.8605 BFGS: 363 16:07:16 -263.977503 12.9658 BFGS: 364 16:07:16 -264.760064 13.0684 BFGS: 365 16:07:16 -265.541813 13.1692 BFGS: 366 16:07:16 -266.323293 13.2668 BFGS: 367 16:07:16 -267.104412 13.3616 BFGS: 368 16:07:16 -267.884680 13.4540 BFGS: 369 16:07:16 -268.664733 13.5436 BFGS: 370 16:07:16 -269.443987 13.6303 BFGS: 371 16:07:16 -270.222485 13.7142 BFGS: 372 16:07:16 -271.000034 13.7959 BFGS: 373 16:07:16 -271.776595 13.8767 BFGS: 374 16:07:16 -272.552300 13.9517 BFGS: 375 16:07:16 -273.326634 14.0246 BFGS: 376 16:07:16 -274.099794 14.0940 BFGS: 377 16:07:16 -274.872518 14.1900 BFGS: 378 16:07:16 -275.647482 14.2505 BFGS: 379 16:07:17 -276.417909 14.3103 BFGS: 380 16:07:17 -277.187301 14.3677 BFGS: 381 16:07:17 -277.954306 14.4250 BFGS: 382 16:07:17 -278.720207 14.4754 BFGS: 383 16:07:17 -279.481745 14.5243 BFGS: 384 16:07:17 -280.242585 14.5704 BFGS: 385 16:07:17 -280.999163 14.6139 BFGS: 386 16:07:17 -281.753925 14.6545 BFGS: 387 16:07:17 -282.505247 14.6905 BFGS: 388 16:07:17 -283.254306 14.7255 BFGS: 389 16:07:17 -284.000012 14.7576 BFGS: 390 16:07:17 -284.744044 14.7853 BFGS: 391 16:07:17 -285.483527 14.8393 BFGS: 392 16:07:17 -286.221852 14.9618 BFGS: 393 16:07:17 -286.956081 15.0772 BFGS: 394 16:07:17 -287.687730 15.1887 BFGS: 395 16:07:17 -288.415997 15.2976 BFGS: 396 16:07:17 -289.140070 15.3986 BFGS: 397 16:07:17 -289.863842 15.4932 BFGS: 398 16:07:17 -290.582061 15.5950 BFGS: 399 16:07:17 -291.298903 15.6828 BFGS: 400 16:07:18 -292.011019 15.7771 BFGS: 401 16:07:18 -292.723224 15.8423 BFGS: 402 16:07:18 -293.429864 15.9383 BFGS: 403 16:07:18 -294.134625 16.0038 BFGS: 404 16:07:18 -294.835193 16.0840 BFGS: 405 16:07:18 -295.532929 16.1511 BFGS: 406 16:07:18 -296.226501 16.2221 BFGS: 407 16:07:18 -296.917276 16.2831 BFGS: 408 16:07:18 -297.603917 16.3446 BFGS: 409 16:07:18 -298.287966 16.3991 BFGS: 410 16:07:18 -298.967610 16.4523 BFGS: 411 16:07:18 -299.644723 16.4990 BFGS: 412 16:07:18 -300.317580 16.5459 BFGS: 413 16:07:18 -300.987476 16.5855 BFGS: 414 16:07:18 -301.653311 16.6250 BFGS: 415 16:07:18 -302.316444 16.6569 BFGS: 416 16:07:18 -302.977310 16.6899 BFGS: 417 16:07:18 -303.635313 16.7159 BFGS: 418 16:07:18 -304.288632 16.7450 BFGS: 419 16:07:18 -304.939313 16.7612 BFGS: 420 16:07:18 -305.585669 16.7825 BFGS: 421 16:07:18 -306.229748 16.7914 BFGS: 422 16:07:19 -306.869570 16.8056 BFGS: 423 16:07:19 -307.507340 16.8081 BFGS: 424 16:07:19 -308.141805 16.8162 BFGS: 425 16:07:19 -308.773860 16.8112 BFGS: 426 16:07:19 -309.401825 16.8165 BFGS: 427 16:07:19 -310.028243 16.8039 BFGS: 428 16:07:19 -310.650433 16.8025 BFGS: 429 16:07:19 -311.271521 16.7828 BFGS: 430 16:07:19 -311.888005 16.7756 BFGS: 431 16:07:19 -312.504092 16.7495 BFGS: 432 16:07:19 -313.115337 16.7386 BFGS: 433 16:07:19 -313.726219 16.7046 BFGS: 434 16:07:19 -314.331950 16.6907 BFGS: 435 16:07:19 -314.937604 16.6490 BFGS: 436 16:07:19 -315.537563 16.6322 BFGS: 437 16:07:19 -316.138236 16.5810 BFGS: 438 16:07:19 -316.732197 16.5632 BFGS: 439 16:07:19 -317.325524 16.5243 BFGS: 440 16:07:19 -317.912597 16.4969 BFGS: 441 16:07:19 -318.499529 16.4352 BFGS: 442 16:07:19 -319.079254 16.4028 BFGS: 443 16:07:20 -319.657873 16.3341 BFGS: 444 16:07:20 -320.228965 16.2959 BFGS: 445 16:07:20 -320.798007 16.2208 BFGS: 446 16:07:20 -321.359166 16.1756 BFGS: 447 16:07:20 -321.917310 16.0942 BFGS: 448 16:07:20 -322.468009 16.0411 BFGS: 449 16:07:20 -323.013972 15.9455 BFGS: 450 16:07:20 -323.554214 15.8789 BFGS: 451 16:07:20 -324.087296 15.7892 BFGS: 452 16:07:20 -324.613712 15.7144 BFGS: 453 16:07:20 -325.133190 15.6195 BFGS: 454 16:07:20 -325.645466 15.5357 BFGS: 455 16:07:20 -326.150859 15.4350 BFGS: 456 16:07:20 -326.648809 15.3431 BFGS: 457 16:07:20 -327.139954 15.2363 BFGS: 458 16:07:20 -327.623605 15.1372 BFGS: 459 16:07:20 -328.100559 15.0245 BFGS: 460 16:07:20 -328.570075 14.9187 BFGS: 461 16:07:20 -329.033032 14.7999 BFGS: 462 16:07:20 -329.488643 14.6887 BFGS: 463 16:07:21 -329.937857 14.5646 BFGS: 464 16:07:21 -330.379915 14.4473 BFGS: 465 16:07:21 -330.815696 14.3187 BFGS: 466 16:07:21 -331.244312 14.1946 BFGS: 467 16:07:21 -331.667213 14.0625 BFGS: 468 16:07:21 -332.082937 13.9297 BFGS: 469 16:07:21 -332.493274 13.7928 BFGS: 470 16:07:21 -332.895905 13.6606 BFGS: 471 16:07:21 -333.292926 13.5193 BFGS: 472 16:07:21 -333.683044 13.3837 BFGS: 473 16:07:21 -334.068629 13.2354 BFGS: 474 16:07:21 -334.445831 13.1051 BFGS: 475 16:07:21 -334.817979 12.9491 BFGS: 476 16:07:21 -335.182399 12.8151 BFGS: 477 16:07:21 -335.541546 12.6555 BFGS: 478 16:07:21 -335.893301 12.5178 BFGS: 479 16:07:21 -336.239592 12.3554 BFGS: 480 16:07:21 -336.578746 12.2139 BFGS: 481 16:07:21 -336.912309 12.0492 BFGS: 482 16:07:21 -337.238939 11.9039 BFGS: 483 16:07:21 -337.559897 11.7371 BFGS: 484 16:07:22 -337.874096 11.5882 BFGS: 485 16:07:22 -338.183006 11.4197 BFGS: 486 16:07:22 -338.485151 11.2884 BFGS: 487 16:07:22 -338.782567 11.0992 BFGS: 488 16:07:22 -339.072672 10.9606 BFGS: 489 16:07:22 -339.357753 10.7742 BFGS: 490 16:07:22 -339.635916 10.6280 BFGS: 491 16:07:22 -339.908944 10.4451 BFGS: 492 16:07:22 -340.175541 10.2883 BFGS: 493 16:07:22 -340.436587 10.1096 BFGS: 494 16:07:22 -340.691411 9.9497 BFGS: 495 16:07:22 -340.940959 9.7679 BFGS: 496 16:07:22 -341.184416 9.6057 BFGS: 497 16:07:22 -341.422313 9.4277 BFGS: 498 16:07:22 -341.654340 9.2620 BFGS: 499 16:07:22 -341.880897 9.0851 BFGS: 500 16:07:22 -342.101777 8.9145 BFGS: 501 16:07:22 -342.317366 8.7401 BFGS: 502 16:07:22 -342.527308 8.5680 BFGS: 503 16:07:23 -342.731879 8.3936 BFGS: 504 16:07:23 -342.930996 8.2207 BFGS: 505 16:07:23 -343.124803 8.0463 BFGS: 506 16:07:23 -343.313299 7.8730 BFGS: 507 16:07:23 -343.496579 7.6986 BFGS: 508 16:07:23 -343.674673 7.5252 BFGS: 509 16:07:23 -343.847669 7.3511 BFGS: 510 16:07:23 -344.015712 7.1760 BFGS: 511 16:07:23 -344.178722 7.0030 BFGS: 512 16:07:23 -344.336797 6.8319 BFGS: 513 16:07:23 -344.490033 6.6565 BFGS: 514 16:07:23 -344.638424 6.4846 BFGS: 515 16:07:23 -344.782204 6.3124 BFGS: 516 16:07:23 -344.921361 6.1604 BFGS: 517 16:07:23 -345.056087 5.9805 BFGS: 518 16:07:23 -345.186258 5.8186 BFGS: 519 16:07:23 -345.311972 5.6418 BFGS: 520 16:07:23 -345.433260 5.4771 BFGS: 521 16:07:23 -345.550179 5.3053 BFGS: 522 16:07:23 -345.662742 5.1409 BFGS: 523 16:07:23 -345.771066 4.9725 BFGS: 524 16:07:24 -345.875169 4.8088 BFGS: 525 16:07:24 -345.975149 4.6433 BFGS: 526 16:07:24 -346.071042 4.4810 BFGS: 527 16:07:24 -346.162954 4.3196 BFGS: 528 16:07:24 -346.250989 4.2067 BFGS: 529 16:07:24 -346.335121 4.0930 BFGS: 530 16:07:24 -346.415425 3.9781 BFGS: 531 16:07:24 -346.492069 3.8623 BFGS: 532 16:07:24 -346.564977 3.7434 BFGS: 533 16:07:24 -346.634447 3.6265 BFGS: 534 16:07:24 -346.700367 3.5222 BFGS: 535 16:07:24 -346.762785 3.3955 BFGS: 536 16:07:24 -346.821729 3.2780 BFGS: 537 16:07:24 -346.877324 3.1574 BFGS: 538 16:07:24 -346.929566 3.0344 BFGS: 539 16:07:24 -346.978614 2.9101 BFGS: 540 16:07:24 -347.024429 2.7852 BFGS: 541 16:07:24 -347.067113 2.6596 BFGS: 542 16:07:24 -347.106693 2.5339 BFGS: 543 16:07:24 -347.143240 2.4062 BFGS: 544 16:07:25 -347.176804 2.2782 BFGS: 545 16:07:25 -347.207446 2.1483 BFGS: 546 16:07:25 -347.235342 2.0450 BFGS: 547 16:07:25 -347.260784 1.9208 BFGS: 548 16:07:25 -347.283500 1.7806 BFGS: 549 16:07:25 -347.303531 1.6436 BFGS: 550 16:07:25 -347.320917 1.5048 BFGS: 551 16:07:25 -347.335702 1.3642 BFGS: 552 16:07:25 -347.347932 1.2193 BFGS: 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-347.419768 0.9332 BFGS: 580 16:07:26 -347.425408 0.9840 BFGS: 581 16:07:26 -347.431079 1.0353 BFGS: 582 16:07:26 -347.436781 1.0894 BFGS: 583 16:07:26 -347.442916 1.1428 BFGS: 584 16:07:26 -347.448891 1.1964 BFGS: 585 16:07:26 -347.454858 1.2503 BFGS: 586 16:07:26 -347.460854 1.3051 BFGS: 587 16:07:27 -347.466878 1.3607 BFGS: 588 16:07:27 -347.472979 1.4171 BFGS: 589 16:07:27 -347.479674 1.4788 BFGS: 590 16:07:27 -347.486377 1.5377 BFGS: 591 16:07:27 -347.492933 1.5971 BFGS: 592 16:07:27 -347.499462 1.6572 BFGS: 593 16:07:27 -347.505998 1.7184 BFGS: 594 16:07:27 -347.512554 1.7805 BFGS: 595 16:07:27 -347.519134 1.8437 BFGS: 596 16:07:27 -347.525746 1.9120 BFGS: 597 16:07:27 -347.532897 1.9774 BFGS: 598 16:07:27 -347.539940 2.0439 BFGS: 599 16:07:27 -347.547017 2.1113 BFGS: 600 16:07:27 -347.554422 2.1838 BFGS: 601 16:07:27 -347.561957 2.2534 BFGS: 602 16:07:27 -347.569441 2.3240 BFGS: 603 16:07:27 -347.576912 2.3957 BFGS: 604 16:07:27 -347.584392 2.4686 BFGS: 605 16:07:27 -347.591941 2.5427 BFGS: 606 16:07:27 -347.600364 2.6239 BFGS: 607 16:07:27 -347.608715 2.7028 BFGS: 608 16:07:28 -347.617055 2.7824 BFGS: 609 16:07:28 -347.625398 2.8633 BFGS: 610 16:07:28 -347.633845 2.9452 BFGS: 611 16:07:28 -347.642728 3.0329 BFGS: 612 16:07:28 -347.652013 3.1152 BFGS: 613 16:07:28 -347.661310 3.2003 BFGS: 614 16:07:28 -347.670648 3.2871 BFGS: 615 16:07:28 -347.680043 3.3753 BFGS: 616 16:07:28 -347.689510 3.4648 BFGS: 617 16:07:28 -347.699063 3.5556 BFGS: 618 16:07:28 -347.708726 3.6477 BFGS: 619 16:07:28 -347.719734 3.7434 BFGS: 620 16:07:28 -347.730812 3.8356 BFGS: 621 16:07:28 -347.742027 3.9325 BFGS: 622 16:07:28 -347.753397 4.0300 BFGS: 623 16:07:28 -347.764948 4.1293 BFGS: 624 16:07:28 -347.776700 4.2299 BFGS: 625 16:07:28 -347.788674 4.3319 BFGS: 626 16:07:28 -347.800911 4.4358 BFGS: 627 16:07:28 -347.813523 4.5423 BFGS: 628 16:07:29 -347.826497 4.6482 BFGS: 629 16:07:29 -347.839781 4.7560 BFGS: 630 16:07:29 -347.853921 4.8655 BFGS: 631 16:07:29 -347.869142 4.9802 BFGS: 632 16:07:29 -347.884717 5.0899 BFGS: 633 16:07:29 -347.900778 5.2052 BFGS: 634 16:07:29 -347.917693 5.3213 BFGS: 635 16:07:29 -347.935235 5.4434 BFGS: 636 16:07:29 -347.953856 5.5619 BFGS: 637 16:07:29 -347.973267 5.6829 BFGS: 638 16:07:29 -347.993345 5.8055 BFGS: 639 16:07:29 -348.014153 5.9298 BFGS: 640 16:07:29 -348.035749 6.0558 BFGS: 641 16:07:29 -348.058483 6.1834 BFGS: 642 16:07:29 -348.084199 6.3210 BFGS: 643 16:07:29 -348.110951 6.4485 BFGS: 644 16:07:29 -348.138980 6.5831 BFGS: 645 16:07:29 -348.168239 6.7160 BFGS: 646 16:07:29 -348.198946 6.8535 BFGS: 647 16:07:30 -348.231085 6.9929 BFGS: 648 16:07:30 -348.264874 7.1318 BFGS: 649 16:07:30 -348.300252 7.2724 BFGS: 650 16:07:30 -348.337347 7.4148 BFGS: 651 16:07:30 -348.376281 7.5587 BFGS: 652 16:07:30 -348.417188 7.7041 BFGS: 653 16:07:30 -348.460317 7.8509 BFGS: 654 16:07:30 -348.506139 8.0012 BFGS: 655 16:07:30 -348.554282 8.1479 BFGS: 656 16:07:30 -348.605084 8.2988 BFGS: 657 16:07:30 -348.658845 8.4489 BFGS: 658 16:07:30 -348.715849 8.6010 BFGS: 659 16:07:30 -348.776864 8.7650 BFGS: 660 16:07:30 -348.841304 8.9086 BFGS: 661 16:07:30 -348.909193 9.0622 BFGS: 662 16:07:30 -348.980530 9.2105 BFGS: 663 16:07:30 -349.055498 9.3594 BFGS: 664 16:07:30 -349.135622 9.5042 BFGS: 665 16:07:30 -349.220531 9.6528 BFGS: 666 16:07:31 -349.308549 9.7835 BFGS: 667 16:07:31 -349.399829 9.9158 BFGS: 668 16:07:31 -349.493648 10.0347 BFGS: 669 16:07:31 -349.589712 10.1461 BFGS: 670 16:07:31 -349.686376 10.2399 BFGS: 671 16:07:31 -349.782716 10.3197 BFGS: 672 16:07:31 -349.877362 10.3793 BFGS: 673 16:07:31 -349.968641 10.4095 BFGS: 674 16:07:31 -350.055534 10.4108 BFGS: 675 16:07:31 -350.134634 10.3706 BFGS: 676 16:07:31 -350.202306 10.2782 BFGS: 677 16:07:31 -350.255060 10.1253 BFGS: 678 16:07:31 -350.288899 9.8890 BFGS: 679 16:07:31 -350.301963 9.6008 BFGS: 680 16:07:31 -350.309677 9.5307 BFGS: 681 16:07:31 -350.402956 7.6325 BFGS: 682 16:07:31 -350.487352 7.5899 BFGS: 683 16:07:31 -350.580654 7.3274 BFGS: 684 16:07:31 -350.678399 7.0689 BFGS: 685 16:07:32 -350.783071 6.7472 BFGS: 686 16:07:32 -350.892801 6.3925 BFGS: 687 16:07:32 -351.006855 5.9971 BFGS: 688 16:07:32 -351.124052 5.5641 BFGS: 689 16:07:32 -351.243633 5.0867 BFGS: 690 16:07:32 -351.365044 4.5555 BFGS: 691 16:07:32 -351.488416 3.9513 BFGS: 692 16:07:32 -351.615390 3.2268 BFGS: 693 16:07:32 -351.753707 2.5393 BFGS: 694 16:07:32 -351.870083 2.1295 BFGS: 695 16:07:32 -352.047806 1.7996 BFGS: 696 16:07:32 -352.165486 1.8647 BFGS: 697 16:07:32 -352.275192 1.9775 BFGS: 698 16:07:32 -352.381437 2.0312 BFGS: 699 16:07:32 -352.485020 2.0460 BFGS: 700 16:07:32 -352.585926 2.0302 BFGS: 701 16:07:32 -352.683845 1.9880 BFGS: 702 16:07:32 -352.778291 1.9219 BFGS: 703 16:07:32 -352.868682 1.8334 BFGS: 704 16:07:33 -352.954297 1.7256 BFGS: 705 16:07:33 -353.034399 1.5973 BFGS: 706 16:07:33 -353.108017 1.4495 BFGS: 707 16:07:33 -353.174269 1.2830 BFGS: 708 16:07:33 -353.232604 1.0986 BFGS: 709 16:07:33 -353.281728 0.9102 BFGS: 710 16:07:33 -353.321276 0.6996 BFGS: 711 16:07:33 -353.349649 0.4661 BFGS: 712 16:07:33 -353.365783 0.2078 BFGS: 713 16:07:33 -353.368969 0.0384 BFGS: 714 16:07:33 -353.369002 0.0250 BFGS: 715 16:07:33 -353.369020 0.0084 BFGS: 716 16:07:33 -353.369021 0.0032 BFGS: 717 16:07:33 -353.369021 0.0007 BFGS: 718 16:07:33 -353.369021 0.0002 BFGS: 719 16:07:33 -353.369021 0.0001 BFGS: 720 16:07:33 -353.369021 0.0001 BFGS: 721 16:07:34 -353.369021 0.0000 BFGS: 722 16:07:34 -353.369021 0.0000 BFGS: 723 16:07:34 -353.369021 0.0000 BFGS: 724 16:07:34 -353.369021 0.0000 BFGS: 725 16:07:34 -353.369021 0.0000 BFGS: 726 16:07:34 -353.369021 0.0000 BFGS: 727 16:07:34 -353.369021 0.0000 BFGS: 728 16:07:34 -353.369021 0.0000 Minimization converged after 728 steps. Maximum force component: 6.062637377114308e-09 eV/Angstrom Maximum stress component: 2.3025840379980634e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.52992971e-29 3.73728370e-29 9.54455581e-02] [6.66666667e-01 3.33333333e-01 4.28778891e-01] [3.33333333e-01 6.66666667e-01 7.62112225e-01] [6.72245765e-17 1.59920977e-28 4.67063785e-01] [6.66666667e-01 3.33333333e-01 8.00397119e-01] [3.33333333e-01 6.66666667e-01 1.33730452e-01] [1.04758053e-16 3.44177754e-28 9.28779347e-01] [6.66666667e-01 3.33333333e-01 2.62112681e-01] [3.33333333e-01 6.66666667e-01 5.95446014e-01] [8.67257818e-17 2.08592578e-28 6.33732264e-01] [6.66666667e-01 3.33333333e-01 9.67065597e-01] [3.33333333e-01 6.66666667e-01 3.00398930e-01] [1.16935596e-16 2.93767881e-28 9.09091238e-03] [6.66666667e-01 3.33333333e-01 3.42424246e-01] [3.33333333e-01 6.66666667e-01 6.75757579e-01] [5.99157068e-17 9.47357960e-29 3.86753285e-01] [6.66666667e-01 3.33333333e-01 7.20086619e-01] [3.33333333e-01 6.66666667e-01 5.34199519e-02] [9.74495507e-17 2.71170352e-28 8.42424040e-01] [6.66666667e-01 3.33333333e-01 1.75757374e-01] [3.33333333e-01 6.66666667e-01 5.09090707e-01] [7.94100560e-17 1.93817271e-28 5.53420356e-01] [6.66666667e-01 3.33333333e-01 8.86753690e-01] [3.33333333e-01 6.66666667e-01 2.20087023e-01]] cellpar = Cell([[2.0961009122905887, 1.034669594295749e-16, -8.258229212331106e-15], [-1.0480504561452944, 1.8152766389393413, -4.866737863832196e-16], [-5.923368889862416e-14, 2.5633794905414162e-14, 43.737812633661335]]) forces = [[ 6.73762672e-24 -2.91574764e-24 -4.97504623e-09] [ 6.73761496e-24 -2.91574764e-24 -4.97504623e-09] [ 6.73763260e-24 -2.91574764e-24 -4.97504623e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-6.91827720e-24 2.99393050e-24 5.10842014e-09] [-6.91828308e-24 2.99393559e-24 5.10842014e-09] [-6.91828308e-24 2.99393559e-24 5.10842014e-09] [ 8.21056421e-24 -3.55317678e-24 -6.06263738e-09] [ 8.21056127e-24 -3.55317678e-24 -6.06263738e-09] [ 8.21056127e-24 -3.55317678e-24 -6.06263738e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [-4.97530703e-26 2.15323637e-26 3.67353778e-11] [-4.97547698e-26 2.15323637e-26 3.67353778e-11] [-4.97549535e-26 2.15323637e-26 3.67353778e-11] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-2.80339784e-24 1.21318820e-24 2.07001381e-09] [-2.80339784e-24 1.21318947e-24 2.07001381e-09] [-2.80339784e-24 1.21318820e-24 2.07001381e-09]] stress = [ 2.30258404e-10 2.30258404e-10 7.92843044e-11 1.08288323e-25 5.52082358e-25 -7.41174477e-26] energy per atom = -14.723709220654923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0