element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7980552', '12.268682', '0.050020637', '0.78332985', '0.51675717', '0.91663938', '0.31674397', '5.096073e-05', '0.73334058', '0.46670525', '0.86670716', '0.26665579'] Parameter values for parameter set 1: ['3.7977427', '12.272264', '0.050045448', '0.78331258', '0.51664371', '0.91668703', '0.64998602', '0.99998504', '0.73333719', '0.46659734', '0.86667125', '0.59996606'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 5.0020637e-02] [0.0000000e+00 0.0000000e+00 7.8332985e-01] [0.0000000e+00 0.0000000e+00 5.1675717e-01] [0.0000000e+00 0.0000000e+00 9.1663938e-01] [0.0000000e+00 0.0000000e+00 3.1674397e-01] [0.0000000e+00 0.0000000e+00 5.0960730e-05] [0.0000000e+00 0.0000000e+00 7.3334058e-01] [0.0000000e+00 0.0000000e+00 4.6670525e-01] [0.0000000e+00 0.0000000e+00 8.6670716e-01] [0.0000000e+00 0.0000000e+00 2.6665579e-01]] spacegroup = 160 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 46.5971]] ========================================= Step Time Energy fmax BFGS: 0 15:59:19 -87.087406 3.2620 BFGS: 1 15:59:19 -87.531465 3.2422 BFGS: 2 15:59:19 -88.005620 3.2204 BFGS: 3 15:59:19 -88.477081 3.1978 BFGS: 4 15:59:19 -88.945555 3.1741 BFGS: 5 15:59:19 -89.410751 3.1492 BFGS: 6 15:59:19 -89.872377 3.1230 BFGS: 7 15:59:19 -90.330145 3.0953 BFGS: 8 15:59:19 -90.783764 3.0661 BFGS: 9 15:59:19 -91.232944 3.0352 BFGS: 10 15:59:19 -91.679334 3.0181 BFGS: 11 15:59:19 -92.122536 2.9838 BFGS: 12 15:59:19 -92.560455 2.9498 BFGS: 13 15:59:19 -92.992892 2.9140 BFGS: 14 15:59:19 -93.419233 2.8739 BFGS: 15 15:59:19 -93.839273 2.8315 BFGS: 16 15:59:19 -94.252691 2.7868 BFGS: 17 15:59:19 -94.659151 2.7396 BFGS: 18 15:59:19 -95.058300 2.6900 BFGS: 19 15:59:20 -95.449773 2.6379 BFGS: 20 15:59:20 -95.833190 2.5832 BFGS: 21 15:59:20 -96.208159 2.5258 BFGS: 22 15:59:20 -96.574274 2.4657 BFGS: 23 15:59:20 -96.931117 2.4027 BFGS: 24 15:59:20 -97.278292 2.3374 BFGS: 25 15:59:20 -97.615337 2.2685 BFGS: 26 15:59:20 -97.941776 2.1965 BFGS: 27 15:59:20 -98.257138 2.1213 BFGS: 28 15:59:20 -98.560937 2.0428 BFGS: 29 15:59:20 -98.852671 1.9609 BFGS: 30 15:59:20 -99.131825 1.8755 BFGS: 31 15:59:20 -99.397870 1.7865 BFGS: 32 15:59:20 -99.650502 1.6963 BFGS: 33 15:59:20 -99.889086 1.6001 BFGS: 34 15:59:20 -100.112866 1.4998 BFGS: 35 15:59:20 -100.321269 1.3954 BFGS: 36 15:59:20 -100.513698 1.2869 BFGS: 37 15:59:20 -100.689537 1.1742 BFGS: 38 15:59:20 -100.848160 1.0572 BFGS: 39 15:59:20 -100.988929 0.9358 BFGS: 40 15:59:20 -101.111199 0.8099 BFGS: 41 15:59:20 -101.214405 0.6798 BFGS: 42 15:59:20 -101.297833 0.5449 BFGS: 43 15:59:20 -101.360838 0.4055 BFGS: 44 15:59:20 -101.402834 0.2619 BFGS: 45 15:59:20 -101.423359 0.1147 BFGS: 46 15:59:21 -101.425585 0.0465 BFGS: 47 15:59:21 -101.425643 0.0481 BFGS: 48 15:59:21 -101.431158 0.1639 BFGS: 49 15:59:21 -101.435470 0.2806 BFGS: 50 15:59:21 -101.447414 0.3064 BFGS: 51 15:59:21 -101.462280 0.3392 BFGS: 52 15:59:21 -101.480293 0.3746 BFGS: 53 15:59:21 -101.501754 0.4128 BFGS: 54 15:59:21 -101.526805 0.4547 BFGS: 55 15:59:21 -101.555468 0.4986 BFGS: 56 15:59:21 -101.587641 0.5392 BFGS: 57 15:59:21 -101.623371 0.5822 BFGS: 58 15:59:21 -101.662570 0.6266 BFGS: 59 15:59:21 -101.705170 0.6714 BFGS: 60 15:59:21 -101.751140 0.7160 BFGS: 61 15:59:21 -101.800468 0.7613 BFGS: 62 15:59:21 -101.853132 0.8071 BFGS: 63 15:59:21 -101.909145 0.8535 BFGS: 64 15:59:21 -101.968471 0.9004 BFGS: 65 15:59:21 -102.031114 0.9479 BFGS: 66 15:59:21 -102.097073 0.9960 BFGS: 67 15:59:21 -102.166327 1.0445 BFGS: 68 15:59:21 -102.238894 1.0936 BFGS: 69 15:59:21 -102.314784 1.1432 BFGS: 70 15:59:21 -102.394008 1.1934 BFGS: 71 15:59:21 -102.476575 1.2442 BFGS: 72 15:59:21 -102.562497 1.2955 BFGS: 73 15:59:21 -102.651785 1.3473 BFGS: 74 15:59:21 -102.744454 1.3998 BFGS: 75 15:59:21 -102.840517 1.4528 BFGS: 76 15:59:22 -102.939989 1.5064 BFGS: 77 15:59:22 -103.042887 1.5606 BFGS: 78 15:59:22 -103.149227 1.6154 BFGS: 79 15:59:22 -103.259029 1.6708 BFGS: 80 15:59:22 -103.372386 1.7287 BFGS: 81 15:59:22 -103.489074 1.7872 BFGS: 82 15:59:22 -103.609440 1.8484 BFGS: 83 15:59:22 -103.733321 1.9065 BFGS: 84 15:59:22 -103.861033 1.9651 BFGS: 85 15:59:22 -103.992433 2.0243 BFGS: 86 15:59:22 -104.127492 2.0842 BFGS: 87 15:59:22 -104.266225 2.1447 BFGS: 88 15:59:23 -104.408654 2.2059 BFGS: 89 15:59:23 -104.554813 2.2678 BFGS: 90 15:59:23 -104.704737 2.3303 BFGS: 91 15:59:23 -104.858463 2.3936 BFGS: 92 15:59:23 -105.016034 2.4576 BFGS: 93 15:59:23 -105.177494 2.5223 BFGS: 94 15:59:23 -105.342892 2.5878 BFGS: 95 15:59:23 -105.512297 2.6547 BFGS: 96 15:59:23 -105.685729 2.7216 BFGS: 97 15:59:23 -105.863297 2.7894 BFGS: 98 15:59:24 -106.045051 2.8580 BFGS: 99 15:59:24 -106.231069 2.9274 BFGS: 100 15:59:24 -106.421435 2.9977 BFGS: 101 15:59:24 -106.616251 3.0688 BFGS: 102 15:59:24 -106.815630 3.1409 BFGS: 103 15:59:24 -107.019704 3.2138 BFGS: 104 15:59:24 -107.228627 3.2883 BFGS: 105 15:59:24 -107.442610 3.3632 BFGS: 106 15:59:24 -107.661884 3.4398 BFGS: 107 15:59:24 -107.886670 3.5175 BFGS: 108 15:59:24 -108.117326 3.5957 BFGS: 109 15:59:24 -108.354136 3.6750 BFGS: 110 15:59:24 -108.597592 3.7559 BFGS: 111 15:59:24 -108.848265 3.8381 BFGS: 112 15:59:24 -109.106903 3.9216 BFGS: 113 15:59:24 -109.374409 4.0066 BFGS: 114 15:59:24 -109.652007 4.0970 BFGS: 115 15:59:24 -109.941146 4.1854 BFGS: 116 15:59:25 -110.244170 4.2866 BFGS: 117 15:59:25 -110.564017 4.3808 BFGS: 118 15:59:25 -110.903430 4.4779 BFGS: 119 15:59:25 -111.266858 4.5787 BFGS: 120 15:59:25 -111.659820 4.6837 BFGS: 121 15:59:25 -112.089013 4.7932 BFGS: 122 15:59:25 -112.562313 4.9156 BFGS: 123 15:59:25 -113.087765 5.0347 BFGS: 124 15:59:25 -113.671897 5.1554 BFGS: 125 15:59:25 -114.322810 5.2776 BFGS: 126 15:59:25 -115.046262 5.3992 BFGS: 127 15:59:25 -115.846249 5.5268 BFGS: 128 15:59:25 -116.723667 5.6488 BFGS: 129 15:59:25 -117.677082 5.7543 BFGS: 130 15:59:25 -118.703336 5.8506 BFGS: 131 15:59:25 -119.789611 5.9369 BFGS: 132 15:59:25 -120.909321 6.0175 BFGS: 133 15:59:25 -121.993189 6.0946 BFGS: 134 15:59:25 -122.978153 6.1864 BFGS: 135 15:59:25 -123.930107 6.2305 BFGS: 136 15:59:25 -124.786547 6.2560 BFGS: 137 15:59:25 -125.574394 6.2649 BFGS: 138 15:59:25 -126.316421 6.2619 BFGS: 139 15:59:25 -127.026995 6.2526 BFGS: 140 15:59:26 -127.715191 6.2371 BFGS: 141 15:59:26 -128.388614 6.2188 BFGS: 142 15:59:26 -129.052470 6.1990 BFGS: 143 15:59:26 -129.710806 6.1794 BFGS: 144 15:59:26 -130.366215 6.1573 BFGS: 145 15:59:26 -131.022231 6.1335 BFGS: 146 15:59:26 -131.684144 6.1070 BFGS: 147 15:59:26 -132.348832 6.0779 BFGS: 148 15:59:26 -133.018079 6.0541 BFGS: 149 15:59:26 -133.691615 6.0185 BFGS: 150 15:59:26 -134.372676 5.9788 BFGS: 151 15:59:26 -135.062541 5.9346 BFGS: 152 15:59:26 -135.762505 5.8855 BFGS: 153 15:59:26 -136.473902 5.8314 BFGS: 154 15:59:26 -137.198149 5.7782 BFGS: 155 15:59:26 -137.935230 5.7140 BFGS: 156 15:59:26 -138.688078 5.6418 BFGS: 157 15:59:26 -139.458345 5.5622 BFGS: 158 15:59:27 -140.247839 5.4752 BFGS: 159 15:59:27 -141.058332 5.3817 BFGS: 160 15:59:27 -141.891693 5.2851 BFGS: 161 15:59:27 -142.747484 5.1730 BFGS: 162 15:59:27 -143.629496 5.0516 BFGS: 163 15:59:27 -144.539673 4.9298 BFGS: 164 15:59:27 -145.477672 4.9713 BFGS: 165 15:59:27 -146.445626 5.0688 BFGS: 166 15:59:27 -147.442872 5.1615 BFGS: 167 15:59:27 -148.469302 5.2502 BFGS: 168 15:59:27 -149.522604 5.3338 BFGS: 169 15:59:27 -150.599837 5.4115 BFGS: 170 15:59:28 -151.696346 5.4825 BFGS: 171 15:59:28 -152.806366 5.5461 BFGS: 172 15:59:28 -153.923482 5.6017 BFGS: 173 15:59:28 -155.041351 5.6493 BFGS: 174 15:59:28 -156.154324 5.6891 BFGS: 175 15:59:28 -157.258956 5.7888 BFGS: 176 15:59:28 -158.351297 6.0159 BFGS: 177 15:59:28 -159.432825 6.2390 BFGS: 178 15:59:28 -160.503218 6.4589 BFGS: 179 15:59:28 -161.565828 6.6766 BFGS: 180 15:59:28 -162.621422 6.8859 BFGS: 181 15:59:28 -163.663277 7.0916 BFGS: 182 15:59:28 -164.702103 7.2846 BFGS: 183 15:59:28 -165.738046 7.4713 BFGS: 184 15:59:29 -166.771389 7.6458 BFGS: 185 15:59:29 -167.801558 7.8094 BFGS: 186 15:59:29 -168.827678 7.9595 BFGS: 187 15:59:29 -169.848987 8.0969 BFGS: 188 15:59:29 -170.863600 8.2173 BFGS: 189 15:59:29 -171.868867 8.3213 BFGS: 190 15:59:29 -172.862625 8.4092 BFGS: 191 15:59:29 -173.842858 8.4800 BFGS: 192 15:59:29 -174.807589 8.5369 BFGS: 193 15:59:29 -175.754721 8.5737 BFGS: 194 15:59:29 -176.683599 8.5985 BFGS: 195 15:59:29 -177.593843 8.6065 BFGS: 196 15:59:29 -178.485244 8.6159 BFGS: 197 15:59:30 -179.361159 8.5876 BFGS: 198 15:59:30 -180.219263 8.5671 BFGS: 199 15:59:30 -181.060794 8.5214 BFGS: 200 15:59:30 -181.885924 8.4806 BFGS: 201 15:59:30 -182.697221 8.4154 BFGS: 202 15:59:30 -183.495139 8.3554 BFGS: 203 15:59:30 -184.281992 8.2741 BFGS: 204 15:59:30 -185.058545 8.1974 BFGS: 205 15:59:30 -185.826557 8.1016 BFGS: 206 15:59:30 -186.587359 8.0114 BFGS: 207 15:59:30 -187.340573 7.9005 BFGS: 208 15:59:30 -188.089377 7.8004 BFGS: 209 15:59:30 -188.835902 7.6795 BFGS: 210 15:59:30 -189.580205 7.5622 BFGS: 211 15:59:30 -190.325176 7.4415 BFGS: 212 15:59:30 -191.070715 7.4391 BFGS: 213 15:59:30 -191.816618 7.4445 BFGS: 214 15:59:30 -192.566212 7.4361 BFGS: 215 15:59:30 -193.322004 7.4221 BFGS: 216 15:59:30 -194.085627 7.3945 BFGS: 217 15:59:31 -194.860977 7.3580 BFGS: 218 15:59:31 -195.648601 7.3065 BFGS: 219 15:59:31 -196.457423 7.2469 BFGS: 220 15:59:31 -197.292044 7.1681 BFGS: 221 15:59:31 -198.159930 7.0799 BFGS: 222 15:59:31 -199.051548 6.9767 BFGS: 223 15:59:31 -199.925954 6.8675 BFGS: 224 15:59:31 -200.792833 6.7537 BFGS: 225 15:59:31 -201.648853 6.6343 BFGS: 226 15:59:31 -202.506056 6.5136 BFGS: 227 15:59:31 -203.370225 6.3883 BFGS: 228 15:59:31 -204.245679 6.2592 BFGS: 229 15:59:31 -205.135837 6.1259 BFGS: 230 15:59:31 -206.045132 5.9892 BFGS: 231 15:59:31 -206.976886 5.8489 BFGS: 232 15:59:31 -207.933645 5.7057 BFGS: 233 15:59:31 -208.916721 5.5598 BFGS: 234 15:59:31 -209.928660 5.4123 BFGS: 235 15:59:31 -210.961939 5.2629 BFGS: 236 15:59:31 -212.015426 5.1549 BFGS: 237 15:59:31 -213.073998 5.3118 BFGS: 238 15:59:31 -214.133077 5.4919 BFGS: 239 15:59:31 -215.221192 5.6975 BFGS: 240 15:59:31 -216.392233 5.9321 BFGS: 241 15:59:31 -217.689038 6.2118 BFGS: 242 15:59:31 -219.154960 6.5462 BFGS: 243 15:59:31 -220.816371 6.9425 BFGS: 244 15:59:31 -222.674874 7.3830 BFGS: 245 15:59:32 -224.716859 7.8624 BFGS: 246 15:59:32 -226.907883 8.3666 BFGS: 247 15:59:32 -229.164861 8.8594 BFGS: 248 15:59:32 -231.446645 9.3283 BFGS: 249 15:59:32 -233.661108 9.7488 BFGS: 250 15:59:32 -235.709765 10.1024 BFGS: 251 15:59:32 -237.522986 10.3833 BFGS: 252 15:59:32 -239.059868 10.5961 BFGS: 253 15:59:32 -240.310672 10.7524 BFGS: 254 15:59:32 -241.216765 10.8606 BFGS: 255 15:59:32 -241.912192 10.9370 BFGS: 256 15:59:32 -242.493936 10.9957 BFGS: 257 15:59:32 -243.009736 11.0433 BFGS: 258 15:59:32 -243.483565 11.0796 BFGS: 259 15:59:32 -243.933234 11.1059 BFGS: 260 15:59:32 -244.371389 11.1210 BFGS: 261 15:59:32 -244.808087 11.1229 BFGS: 262 15:59:32 -245.253760 11.1091 BFGS: 263 15:59:32 -245.716774 11.0761 BFGS: 264 15:59:32 -246.211223 11.0193 BFGS: 265 15:59:32 -246.752593 10.9322 BFGS: 266 15:59:32 -247.361428 10.8053 BFGS: 267 15:59:32 -248.067302 10.6242 BFGS: 268 15:59:33 -248.911391 10.3654 BFGS: 269 15:59:33 -249.961674 9.9875 BFGS: 270 15:59:33 -251.178015 9.4869 BFGS: 271 15:59:33 -252.550386 8.8679 BFGS: 272 15:59:33 -254.109913 8.0966 BFGS: 273 15:59:33 -255.902090 7.3738 BFGS: 274 15:59:33 -257.644727 7.3290 BFGS: 275 15:59:33 -259.318221 7.2803 BFGS: 276 15:59:33 -260.925160 7.7226 BFGS: 277 15:59:33 -262.244735 8.0522 BFGS: 278 15:59:33 -263.416569 8.2743 BFGS: 279 15:59:33 -264.508901 8.4272 BFGS: 280 15:59:33 -265.558734 8.5311 BFGS: 281 15:59:33 -266.584875 8.5968 BFGS: 282 15:59:33 -267.594951 8.6219 BFGS: 283 15:59:33 -268.589650 8.6274 BFGS: 284 15:59:33 -269.584204 8.6092 BFGS: 285 15:59:33 -270.579326 8.5683 BFGS: 286 15:59:34 -271.566847 8.5035 BFGS: 287 15:59:34 -272.547761 8.4188 BFGS: 288 15:59:34 -273.520263 8.3129 BFGS: 289 15:59:34 -274.479789 8.1858 BFGS: 290 15:59:34 -275.407625 8.0379 BFGS: 291 15:59:34 -276.319683 7.8721 BFGS: 292 15:59:34 -277.207343 7.6876 BFGS: 293 15:59:34 -278.069324 7.4867 BFGS: 294 15:59:34 -278.904497 7.2725 BFGS: 295 15:59:34 -279.722227 7.1170 BFGS: 296 15:59:34 -280.479309 6.9947 BFGS: 297 15:59:34 -281.181418 6.8412 BFGS: 298 15:59:34 -281.840540 6.6544 BFGS: 299 15:59:34 -282.465033 6.4331 BFGS: 300 15:59:34 -283.060036 6.1760 BFGS: 301 15:59:34 -283.628028 5.9310 BFGS: 302 15:59:34 -284.169431 5.7784 BFGS: 303 15:59:34 -284.683384 5.6226 BFGS: 304 15:59:34 -285.168643 5.4542 BFGS: 305 15:59:34 -285.624833 5.2603 BFGS: 306 15:59:34 -286.054224 5.0230 BFGS: 307 15:59:34 -286.464090 4.7153 BFGS: 308 15:59:35 -286.871525 4.2895 BFGS: 309 15:59:35 -287.317562 3.6306 BFGS: 310 15:59:35 -287.737685 2.9004 BFGS: 311 15:59:35 -288.228467 2.1225 BFGS: 312 15:59:35 -288.690437 2.1570 BFGS: 313 15:59:35 -289.004007 2.1562 BFGS: 314 15:59:35 -289.261536 1.9602 BFGS: 315 15:59:35 -289.421847 1.8173 BFGS: 316 15:59:35 -289.523691 1.5324 BFGS: 317 15:59:35 -289.604090 1.1222 BFGS: 318 15:59:35 -289.687389 1.2861 BFGS: 319 15:59:35 -289.781403 1.4845 BFGS: 320 15:59:35 -289.878746 1.4979 BFGS: 321 15:59:35 -289.969073 1.3592 BFGS: 322 15:59:35 -290.051583 1.1984 BFGS: 323 15:59:35 -290.129531 1.1894 BFGS: 324 15:59:35 -290.184901 1.1556 BFGS: 325 15:59:35 -290.246410 1.2809 BFGS: 326 15:59:35 -290.290877 1.2446 BFGS: 327 15:59:35 -290.322671 1.0951 BFGS: 328 15:59:36 -290.347494 1.0440 BFGS: 329 15:59:36 -290.368179 1.1182 BFGS: 330 15:59:36 -290.386101 1.1323 BFGS: 331 15:59:36 -290.401551 1.1310 BFGS: 332 15:59:36 -290.411110 1.0607 BFGS: 333 15:59:36 -290.415771 0.9848 BFGS: 334 15:59:36 -290.417923 0.9349 BFGS: 335 15:59:36 -290.418913 0.9355 BFGS: 336 15:59:36 -290.419374 0.9664 BFGS: 337 15:59:36 -290.419599 0.9827 BFGS: 338 15:59:36 -290.419700 0.9875 BFGS: 339 15:59:36 -290.419747 0.9879 BFGS: 340 15:59:36 -290.419764 0.9864 BFGS: 341 15:59:37 -290.419778 0.9831 BFGS: 342 15:59:37 -290.419783 0.9819 BFGS: 343 15:59:37 -290.419816 0.9763 BFGS: 344 15:59:37 -290.419873 0.9700 BFGS: 345 15:59:37 -290.420035 0.9586 BFGS: 346 15:59:37 -290.420420 0.9418 BFGS: 347 15:59:37 -290.421416 0.9317 BFGS: 348 15:59:37 -290.423933 0.9124 BFGS: 349 15:59:37 -290.430346 0.8726 BFGS: 350 15:59:37 -290.445471 0.8192 BFGS: 351 15:59:37 -290.483011 0.8391 BFGS: 352 15:59:38 -290.551013 0.8865 BFGS: 353 15:59:38 -290.651198 0.7190 BFGS: 354 15:59:38 -290.722345 0.3312 BFGS: 355 15:59:38 -290.743058 0.1231 BFGS: 356 15:59:38 -290.745558 0.0240 BFGS: 357 15:59:38 -290.745656 0.0027 BFGS: 358 15:59:38 -290.745657 0.0006 BFGS: 359 15:59:38 -290.745658 0.0002 BFGS: 360 15:59:38 -290.745658 0.0001 BFGS: 361 15:59:38 -290.745658 0.0000 BFGS: 362 15:59:38 -290.745658 0.0000 BFGS: 363 15:59:38 -290.745658 0.0000 BFGS: 364 15:59:39 -290.745658 0.0000 BFGS: 365 15:59:39 -290.745658 0.0000 BFGS: 366 15:59:39 -290.745658 0.0000 Minimization converged after 366 steps. Maximum force component: 6.671260097114952e-09 eV/Angstrom Maximum stress component: 3.064111450699929e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.33677333e-30 8.52927769e-30 6.33795968e-02] [6.66666667e-01 3.33333333e-01 3.96712930e-01] [3.33333333e-01 6.66666667e-01 7.30046263e-01] [1.00000000e+00 0.00000000e+00 7.48468492e-01] [6.66666667e-01 3.33333333e-01 8.18018253e-02] [3.33333333e-01 6.66666667e-01 4.15135159e-01] [1.00000000e+00 7.24988604e-29 5.94471770e-01] [6.66666667e-01 3.33333333e-01 9.27805103e-01] [3.33333333e-01 6.66666667e-01 2.61138437e-01] [1.00000000e+00 0.00000000e+00 9.06186004e-01] [6.66666667e-01 3.33333333e-01 2.39519338e-01] [3.33333333e-01 6.66666667e-01 5.72852671e-01] [0.00000000e+00 2.98524719e-29 3.75110201e-01] [6.66666667e-01 3.33333333e-01 7.08443534e-01] [3.33333333e-01 6.66666667e-01 4.17768676e-02] [5.84265660e-18 0.00000000e+00 9.84723370e-01] [6.66666667e-01 3.33333333e-01 3.18056704e-01] [3.33333333e-01 6.66666667e-01 6.51390037e-01] [1.00000000e+00 5.54403050e-29 6.73200716e-01] [6.66666667e-01 3.33333333e-01 6.53404890e-03] [3.33333333e-01 6.66666667e-01 3.39867382e-01] [1.00000000e+00 7.67634992e-29 4.53478519e-01] [6.66666667e-01 3.33333333e-01 7.86811853e-01] [3.33333333e-01 6.66666667e-01 1.20145186e-01] [1.00000000e+00 6.82342215e-29 8.27833548e-01] [6.66666667e-01 3.33333333e-01 1.61166881e-01] [3.33333333e-01 6.66666667e-01 4.94500214e-01] [0.00000000e+00 1.70585554e-29 2.90101385e-01] [6.66666667e-01 3.33333333e-01 6.23434718e-01] [3.33333333e-01 6.66666667e-01 9.56768051e-01]] cellpar = Cell([[3.417492153852198, 6.139121478522206e-17, 3.2600353330839623e-16], [-1.708746076926099, 2.9596350224700037, 1.1761605513138658e-14], [3.55772387355273e-15, 1.6131589874956945e-13, 27.460683897019937]]) forces = [[-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [-4.82924450e-25 -2.18963067e-23 -3.72739462e-09] [-4.82929242e-25 -2.18962901e-23 -3.72739462e-09] [-4.82919657e-25 -2.18963067e-23 -3.72739462e-09] [ 2.62915115e-25 1.19212141e-23 2.02933930e-09] [ 2.62915115e-25 1.19212141e-23 2.02933930e-09] [ 2.62912719e-25 1.19212141e-23 2.02933930e-09] [-7.04145204e-25 -3.19276651e-23 -5.43502238e-09] [-7.04145204e-25 -3.19276651e-23 -5.43502238e-09] [-7.04146402e-25 -3.19276651e-23 -5.43502238e-09] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [ 4.95590607e-25 2.24713452e-23 3.82527998e-09] [ 4.95591805e-25 2.24713441e-23 3.82527998e-09] [ 4.95591805e-25 2.24713441e-23 3.82527998e-09] [-1.14817136e-25 -5.20614607e-24 -8.86237970e-10] [-1.14817136e-25 -5.20614503e-24 -8.86237970e-10] [-1.14817136e-25 -5.20614503e-24 -8.86237970e-10] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09]] stress = [ 3.06411145e-10 3.06411145e-10 2.98825493e-11 -1.96788877e-24 3.97213287e-26 1.26142954e-25] energy per atom = -9.6915219177806 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.05004545] [0. 0. 0.78331258] [0. 0. 0.51664371] [0. 0. 0.91668703] [0. 0. 0.64998602] [0. 0. 0.99998504] [0. 0. 0.73333719] [0. 0. 0.46659734] [0. 0. 0.86667125] [0. 0. 0.59996606]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 46.6069]] ========================================= Step Time Energy fmax BFGS: 0 15:59:41 -87.142604 3.3041 BFGS: 1 15:59:41 -87.589246 3.2844 BFGS: 2 15:59:41 -88.060104 3.2630 BFGS: 3 15:59:41 -88.528321 3.2408 BFGS: 4 15:59:41 -88.993598 3.2177 BFGS: 5 15:59:41 -89.455640 3.1935 BFGS: 6 15:59:42 -89.914154 3.1681 BFGS: 7 15:59:42 -90.368850 3.1413 BFGS: 8 15:59:42 -90.819441 3.1131 BFGS: 9 15:59:42 -91.265640 3.0832 BFGS: 10 15:59:42 -91.708725 3.0516 BFGS: 11 15:59:42 -92.149201 3.0235 BFGS: 12 15:59:42 -92.584117 2.9907 BFGS: 13 15:59:42 -93.013676 2.9573 BFGS: 14 15:59:42 -93.437162 2.9186 BFGS: 15 15:59:42 -93.854412 2.8776 BFGS: 16 15:59:42 -94.265123 2.8344 BFGS: 17 15:59:42 -94.668971 2.7888 BFGS: 18 15:59:42 -95.065620 2.7409 BFGS: 19 15:59:42 -95.454718 2.6906 BFGS: 20 15:59:42 -95.835903 2.6379 BFGS: 21 15:59:42 -96.208799 2.5826 BFGS: 22 15:59:42 -96.573020 2.5247 BFGS: 23 15:59:43 -96.928167 2.4641 BFGS: 24 15:59:43 -97.273858 2.4018 BFGS: 25 15:59:43 -97.609732 2.3360 BFGS: 26 15:59:43 -97.935266 2.2669 BFGS: 27 15:59:43 -98.250024 2.1949 BFGS: 28 15:59:43 -98.553555 2.1199 BFGS: 29 15:59:43 -98.845392 2.0417 BFGS: 30 15:59:43 -99.125061 1.9603 BFGS: 31 15:59:43 -99.392077 1.8757 BFGS: 32 15:59:43 -99.646070 1.7909 BFGS: 33 15:59:43 -99.887096 1.7019 BFGS: 34 15:59:43 -100.113925 1.6073 BFGS: 35 15:59:43 -100.326067 1.5090 BFGS: 36 15:59:44 -100.523010 1.4070 BFGS: 37 15:59:44 -100.704230 1.3015 BFGS: 38 15:59:44 -100.869205 1.1922 BFGS: 39 15:59:44 -101.017413 1.0793 BFGS: 40 15:59:44 -101.148345 0.9628 BFGS: 41 15:59:44 -101.261521 0.8429 BFGS: 42 15:59:44 -101.356548 0.7194 BFGS: 43 15:59:44 -101.432948 0.5927 BFGS: 44 15:59:44 -101.490394 0.4633 BFGS: 45 15:59:44 -101.528727 0.3319 BFGS: 46 15:59:44 -101.548146 0.2005 BFGS: 47 15:59:44 -101.551363 0.1271 BFGS: 48 15:59:44 -101.551844 0.1254 BFGS: 49 15:59:44 -101.559387 0.1473 BFGS: 50 15:59:44 -101.565929 0.2137 BFGS: 51 15:59:45 -101.586194 0.2217 BFGS: 52 15:59:45 -101.612688 0.3334 BFGS: 53 15:59:45 -101.637618 0.3848 BFGS: 54 15:59:45 -101.664853 0.4206 BFGS: 55 15:59:45 -101.695890 0.4611 BFGS: 56 15:59:45 -101.730587 0.5048 BFGS: 57 15:59:45 -101.768905 0.5526 BFGS: 58 15:59:45 -101.810789 0.5995 BFGS: 59 15:59:45 -101.856379 0.6477 BFGS: 60 15:59:45 -101.905606 0.6976 BFGS: 61 15:59:45 -101.958405 0.7476 BFGS: 62 15:59:45 -102.014845 0.7986 BFGS: 63 15:59:45 -102.074886 0.8502 BFGS: 64 15:59:45 -102.138548 0.9026 BFGS: 65 15:59:45 -102.205847 0.9556 BFGS: 66 15:59:45 -102.276836 1.0094 BFGS: 67 15:59:45 -102.351493 1.0640 BFGS: 68 15:59:45 -102.429813 1.1192 BFGS: 69 15:59:45 -102.511813 1.1750 BFGS: 70 15:59:45 -102.597532 1.2316 BFGS: 71 15:59:45 -102.686992 1.2889 BFGS: 72 15:59:45 -102.780222 1.3468 BFGS: 73 15:59:45 -102.877250 1.4056 BFGS: 74 15:59:45 -102.978110 1.4650 BFGS: 75 15:59:45 -103.082839 1.5252 BFGS: 76 15:59:45 -103.191474 1.5863 BFGS: 77 15:59:45 -103.304057 1.6481 BFGS: 78 15:59:45 -103.420681 1.7127 BFGS: 79 15:59:45 -103.541514 1.7767 BFGS: 80 15:59:46 -103.666338 1.8431 BFGS: 81 15:59:46 -103.795615 1.9108 BFGS: 82 15:59:46 -103.929124 1.9776 BFGS: 83 15:59:46 -104.066765 2.0447 BFGS: 84 15:59:46 -104.208772 2.1127 BFGS: 85 15:59:46 -104.355392 2.1857 BFGS: 86 15:59:46 -104.506981 2.2571 BFGS: 87 15:59:46 -104.662692 2.3284 BFGS: 88 15:59:46 -104.823089 2.4005 BFGS: 89 15:59:46 -104.988325 2.4738 BFGS: 90 15:59:46 -105.158527 2.5483 BFGS: 91 15:59:46 -105.333830 2.6241 BFGS: 92 15:59:46 -105.514379 2.7012 BFGS: 93 15:59:46 -105.700334 2.7796 BFGS: 94 15:59:46 -105.891874 2.8595 BFGS: 95 15:59:46 -106.089195 2.9408 BFGS: 96 15:59:46 -106.292516 3.0237 BFGS: 97 15:59:47 -106.502083 3.1082 BFGS: 98 15:59:47 -106.718172 3.1944 BFGS: 99 15:59:47 -106.941095 3.2824 BFGS: 100 15:59:47 -107.171210 3.3722 BFGS: 101 15:59:47 -107.408926 3.4641 BFGS: 102 15:59:47 -107.654722 3.5582 BFGS: 103 15:59:47 -107.909221 3.6559 BFGS: 104 15:59:47 -108.173514 3.7556 BFGS: 105 15:59:47 -108.448017 3.8578 BFGS: 106 15:59:47 -108.733675 3.9633 BFGS: 107 15:59:48 -109.031991 4.0725 BFGS: 108 15:59:48 -109.345357 4.1936 BFGS: 109 15:59:48 -109.681382 4.3174 BFGS: 110 15:59:48 -110.051711 4.4607 BFGS: 111 15:59:48 -110.338529 4.5948 BFGS: 112 15:59:48 -110.676444 4.6922 BFGS: 113 15:59:48 -111.024430 4.7890 BFGS: 114 15:59:48 -111.389996 4.8893 BFGS: 115 15:59:48 -111.775465 4.9927 BFGS: 116 15:59:48 -112.183779 5.0994 BFGS: 117 15:59:48 -112.618683 5.2092 BFGS: 118 15:59:48 -113.084930 5.3223 BFGS: 119 15:59:49 -113.589064 5.4476 BFGS: 120 15:59:49 -114.139870 5.5674 BFGS: 121 15:59:49 -114.744237 5.6933 BFGS: 122 15:59:49 -115.414192 5.8184 BFGS: 123 15:59:49 -116.161612 5.9454 BFGS: 124 15:59:49 -116.999498 6.0760 BFGS: 125 15:59:49 -117.937833 6.2015 BFGS: 126 15:59:49 -118.980513 6.3227 BFGS: 127 15:59:49 -120.114884 6.4393 BFGS: 128 15:59:49 -120.758339 6.5120 BFGS: 129 15:59:50 -121.461579 6.5703 BFGS: 130 15:59:50 -122.099324 6.6087 BFGS: 131 15:59:50 -122.751554 6.6318 BFGS: 132 15:59:50 -123.428207 6.6429 BFGS: 133 15:59:50 -124.135861 6.6333 BFGS: 134 15:59:50 -124.863030 6.6097 BFGS: 135 15:59:50 -125.564135 6.5748 BFGS: 136 15:59:50 -126.244639 6.5268 BFGS: 137 15:59:50 -126.910295 6.4628 BFGS: 138 15:59:50 -127.566038 6.3857 BFGS: 139 15:59:50 -128.214090 6.2954 BFGS: 140 15:59:50 -128.855848 6.1918 BFGS: 141 15:59:51 -129.492146 6.0750 BFGS: 142 15:59:51 -130.123467 5.9456 BFGS: 143 15:59:51 -130.750144 5.8045 BFGS: 144 15:59:51 -131.372223 5.6533 BFGS: 145 15:59:51 -131.989760 5.4892 BFGS: 146 15:59:51 -132.603140 5.3143 BFGS: 147 15:59:51 -133.212304 5.1286 BFGS: 148 15:59:51 -133.817086 4.9318 BFGS: 149 15:59:51 -134.417200 4.7236 BFGS: 150 15:59:52 -135.012252 4.5032 BFGS: 151 15:59:52 -135.601776 4.2701 BFGS: 152 15:59:52 -136.185325 4.2820 BFGS: 153 15:59:52 -136.760948 4.3671 BFGS: 154 15:59:52 -137.330407 4.4497 BFGS: 155 15:59:52 -137.892790 4.5291 BFGS: 156 15:59:52 -138.447876 4.6057 BFGS: 157 15:59:52 -138.995532 4.6795 BFGS: 158 15:59:52 -139.535793 4.7504 BFGS: 159 15:59:52 -140.068902 4.8185 BFGS: 160 15:59:52 -140.595286 4.8838 BFGS: 161 15:59:52 -141.115629 4.9459 BFGS: 162 15:59:53 -141.631269 5.0048 BFGS: 163 15:59:53 -142.142132 5.0599 BFGS: 164 15:59:53 -142.649896 5.1102 BFGS: 165 15:59:53 -143.158356 5.1571 BFGS: 166 15:59:53 -143.668230 5.1982 BFGS: 167 15:59:53 -144.185046 5.2341 BFGS: 168 15:59:53 -144.712408 5.2639 BFGS: 169 15:59:53 -145.250490 5.3060 BFGS: 170 15:59:53 -145.748495 5.3179 BFGS: 171 15:59:54 -146.219373 5.3211 BFGS: 172 15:59:54 -146.670334 5.3165 BFGS: 173 15:59:54 -147.106856 5.3047 BFGS: 174 15:59:54 -147.533006 5.4091 BFGS: 175 15:59:54 -147.951925 5.7758 BFGS: 176 15:59:54 -148.365907 6.1108 BFGS: 177 15:59:54 -148.776689 6.4156 BFGS: 178 15:59:54 -149.185505 6.6934 BFGS: 179 15:59:54 -149.593432 6.9451 BFGS: 180 15:59:54 -150.001336 7.1723 BFGS: 181 15:59:55 -150.409978 7.3761 BFGS: 182 15:59:55 -150.820080 7.5576 BFGS: 183 15:59:55 -151.232364 7.7180 BFGS: 184 15:59:55 -151.647595 7.8580 BFGS: 185 15:59:55 -152.066595 7.9786 BFGS: 186 15:59:55 -152.490273 8.0805 BFGS: 187 15:59:55 -152.920130 8.1583 BFGS: 188 15:59:55 -153.355169 8.2211 BFGS: 189 15:59:55 -153.795803 8.2753 BFGS: 190 15:59:56 -154.246090 8.3140 BFGS: 191 15:59:56 -154.707198 8.3401 BFGS: 192 15:59:56 -155.179686 8.3520 BFGS: 193 15:59:56 -155.665870 8.3527 BFGS: 194 15:59:56 -156.161900 8.3464 BFGS: 195 15:59:56 -156.672475 8.3422 BFGS: 196 15:59:56 -157.195214 8.3263 BFGS: 197 15:59:56 -157.732442 8.3201 BFGS: 198 15:59:56 -158.279913 8.3068 BFGS: 199 15:59:56 -158.832692 8.3039 BFGS: 200 15:59:56 -159.389439 8.3041 BFGS: 201 15:59:57 -159.957965 8.3080 BFGS: 202 15:59:57 -160.546494 8.3146 BFGS: 203 15:59:57 -161.159727 8.3241 BFGS: 204 15:59:57 -161.801908 8.3406 BFGS: 205 15:59:57 -162.474543 8.3599 BFGS: 206 15:59:57 -163.175375 8.3947 BFGS: 207 15:59:57 -163.902679 8.4182 BFGS: 208 15:59:57 -164.646770 8.4537 BFGS: 209 15:59:57 -165.399643 8.4969 BFGS: 210 15:59:57 -166.142285 8.5486 BFGS: 211 15:59:58 -167.003655 8.6658 BFGS: 212 15:59:58 -167.966117 8.7525 BFGS: 213 15:59:58 -168.932874 8.7962 BFGS: 214 15:59:58 -169.884050 8.7914 BFGS: 215 15:59:58 -170.811596 8.7283 BFGS: 216 15:59:58 -171.708311 8.6267 BFGS: 217 15:59:58 -172.576317 8.4702 BFGS: 218 15:59:58 -173.412688 8.2569 BFGS: 219 15:59:58 -174.174560 8.0009 BFGS: 220 15:59:58 -174.848852 7.7250 BFGS: 221 15:59:59 -175.450924 7.4298 BFGS: 222 15:59:59 -175.997174 7.1015 BFGS: 223 15:59:59 -176.500559 6.7618 BFGS: 224 15:59:59 -176.973228 6.4145 BFGS: 225 15:59:59 -177.432270 6.0770 BFGS: 226 15:59:59 -177.922094 5.7687 BFGS: 227 15:59:59 -178.584191 5.7422 BFGS: 228 15:59:59 -179.282892 5.8775 BFGS: 229 15:59:59 -179.762412 5.8172 BFGS: 230 15:59:59 -180.170756 5.4364 BFGS: 231 15:59:59 -180.582495 5.4544 BFGS: 232 15:59:59 -180.980836 5.7483 BFGS: 233 15:59:59 -181.389384 6.0678 BFGS: 234 15:59:59 -181.817158 6.4185 BFGS: 235 16:00:00 -182.278551 6.8160 BFGS: 236 16:00:00 -182.785758 7.2642 BFGS: 237 16:00:00 -183.362293 7.7533 BFGS: 238 16:00:00 -183.916063 8.2564 BFGS: 239 16:00:00 -184.492704 8.7154 BFGS: 240 16:00:00 -185.051184 9.1785 BFGS: 241 16:00:00 -185.596047 9.6267 BFGS: 242 16:00:00 -186.133788 10.0569 BFGS: 243 16:00:00 -186.667786 10.4674 BFGS: 244 16:00:00 -187.200617 10.8577 BFGS: 245 16:00:00 -187.734402 11.2275 BFGS: 246 16:00:00 -188.271167 11.5763 BFGS: 247 16:00:00 -188.812789 11.9023 BFGS: 248 16:00:00 -189.360574 12.2049 BFGS: 249 16:00:01 -189.915724 12.4828 BFGS: 250 16:00:01 -190.479323 12.7350 BFGS: 251 16:00:01 -191.052207 12.9603 BFGS: 252 16:00:01 -191.634916 13.1576 BFGS: 253 16:00:01 -192.227690 13.3260 BFGS: 254 16:00:01 -192.815415 13.4616 BFGS: 255 16:00:01 -193.392225 13.5652 BFGS: 256 16:00:01 -193.957452 13.6409 BFGS: 257 16:00:01 -194.512769 13.6839 BFGS: 258 16:00:01 -195.057497 13.7099 BFGS: 259 16:00:01 -195.593104 13.7067 BFGS: 260 16:00:01 -196.117124 13.6975 BFGS: 261 16:00:01 -196.633306 13.6470 BFGS: 262 16:00:01 -197.248154 13.3041 BFGS: 263 16:00:01 -197.738806 13.2513 BFGS: 264 16:00:01 -198.222365 13.1611 BFGS: 265 16:00:01 -198.693994 13.0596 BFGS: 266 16:00:01 -199.157356 12.9439 BFGS: 267 16:00:01 -199.613082 12.8237 BFGS: 268 16:00:01 -200.064501 12.6908 BFGS: 269 16:00:01 -200.511152 12.5483 BFGS: 270 16:00:01 -200.953957 12.3964 BFGS: 271 16:00:01 -201.391344 12.2353 BFGS: 272 16:00:02 -201.825743 12.0664 BFGS: 273 16:00:02 -202.257023 11.8893 BFGS: 274 16:00:02 -202.685365 11.7055 BFGS: 275 16:00:02 -203.110590 11.5155 BFGS: 276 16:00:02 -203.533041 11.3201 BFGS: 277 16:00:02 -203.952612 11.1197 BFGS: 278 16:00:02 -204.369386 10.9153 BFGS: 279 16:00:02 -204.783301 10.7074 BFGS: 280 16:00:02 -205.194790 10.4968 BFGS: 281 16:00:02 -205.600746 10.2895 BFGS: 282 16:00:02 -206.006067 10.0742 BFGS: 283 16:00:02 -206.408218 9.8592 BFGS: 284 16:00:02 -206.806839 9.6451 BFGS: 285 16:00:02 -207.202815 9.4312 BFGS: 286 16:00:02 -207.596381 9.2187 BFGS: 287 16:00:02 -207.986918 9.0085 BFGS: 288 16:00:02 -208.374870 8.8009 BFGS: 289 16:00:02 -208.758980 8.5979 BFGS: 290 16:00:02 -209.140978 8.3984 BFGS: 291 16:00:02 -209.520288 8.2033 BFGS: 292 16:00:02 -209.897469 8.0133 BFGS: 293 16:00:02 -210.272088 7.8287 BFGS: 294 16:00:02 -210.644894 7.6502 BFGS: 295 16:00:02 -211.015664 7.4775 BFGS: 296 16:00:02 -211.384170 7.3126 BFGS: 297 16:00:02 -211.751872 7.1535 BFGS: 298 16:00:03 -212.118255 7.0011 BFGS: 299 16:00:03 -212.484052 6.8557 BFGS: 300 16:00:03 -212.848930 6.7167 BFGS: 301 16:00:03 -213.213738 6.5848 BFGS: 302 16:00:03 -213.578019 6.4583 BFGS: 303 16:00:03 -213.942625 6.3366 BFGS: 304 16:00:03 -214.307491 6.2235 BFGS: 305 16:00:03 -214.676948 6.1191 BFGS: 306 16:00:03 -215.051250 6.0193 BFGS: 307 16:00:03 -215.433217 5.9237 BFGS: 308 16:00:03 -215.821890 5.8296 BFGS: 309 16:00:03 -216.221346 5.7426 BFGS: 310 16:00:03 -216.627834 5.6529 BFGS: 311 16:00:03 -217.050002 5.5755 BFGS: 312 16:00:03 -217.475027 5.4827 BFGS: 313 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8.1182 BFGS: 366 16:00:05 -262.895364 8.2436 BFGS: 367 16:00:05 -263.944673 8.3665 BFGS: 368 16:00:05 -264.982259 8.4866 BFGS: 369 16:00:06 -266.011924 8.6077 BFGS: 370 16:00:06 -267.023755 8.7304 BFGS: 371 16:00:06 -268.026367 8.8408 BFGS: 372 16:00:06 -269.005715 8.9477 BFGS: 373 16:00:06 -269.932456 9.0442 BFGS: 374 16:00:06 -270.838508 9.1494 BFGS: 375 16:00:06 -271.672583 9.2381 BFGS: 376 16:00:06 -272.473698 9.3248 BFGS: 377 16:00:06 -273.217182 9.4021 BFGS: 378 16:00:06 -273.921874 9.4770 BFGS: 379 16:00:06 -274.581080 9.5468 BFGS: 380 16:00:06 -275.204215 9.6147 BFGS: 381 16:00:06 -275.791960 9.6792 BFGS: 382 16:00:06 -276.348062 9.9047 BFGS: 383 16:00:06 -276.879135 10.2849 BFGS: 384 16:00:06 -277.380974 10.6755 BFGS: 385 16:00:06 -277.869489 10.9985 BFGS: 386 16:00:06 -278.329826 11.3497 BFGS: 387 16:00:06 -278.783787 11.6385 BFGS: 388 16:00:06 -279.217754 11.9321 BFGS: 389 16:00:06 -279.642890 12.1941 BFGS: 390 16:00:06 -280.055602 12.4400 BFGS: 391 16:00:07 -280.460272 12.6658 BFGS: 392 16:00:07 -280.856007 12.8709 BFGS: 393 16:00:07 -281.245862 13.0600 BFGS: 394 16:00:07 -281.629600 13.2368 BFGS: 395 16:00:07 -282.009851 13.3883 BFGS: 396 16:00:07 -282.385342 13.5459 BFGS: 397 16:00:07 -282.758691 13.6596 BFGS: 398 16:00:07 -283.128217 13.8036 BFGS: 399 16:00:07 -283.496219 13.8954 BFGS: 400 16:00:07 -283.863023 13.9977 BFGS: 401 16:00:07 -284.229915 14.0801 BFGS: 402 16:00:07 -284.598569 14.1686 BFGS: 403 16:00:07 -284.969203 14.2347 BFGS: 404 16:00:07 -285.343926 14.3115 BFGS: 405 16:00:07 -285.722627 14.3591 BFGS: 406 16:00:07 -286.108026 14.4293 BFGS: 407 16:00:07 -286.504016 14.4674 BFGS: 408 16:00:07 -286.904996 14.5350 BFGS: 409 16:00:07 -287.310727 14.5299 BFGS: 410 16:00:07 -287.727916 14.6327 BFGS: 411 16:00:07 -288.144820 14.4593 BFGS: 412 16:00:08 -288.557526 14.1872 BFGS: 413 16:00:08 -288.996550 14.2559 BFGS: 414 16:00:08 -289.442211 14.2605 BFGS: 415 16:00:08 -289.897047 14.2905 BFGS: 416 16:00:08 -290.361562 14.2846 BFGS: 417 16:00:08 -290.834151 14.3212 BFGS: 418 16:00:08 -291.315941 14.3149 BFGS: 419 16:00:08 -291.807626 14.3446 BFGS: 420 16:00:08 -292.307618 14.3134 BFGS: 421 16:00:08 -292.818205 14.3605 BFGS: 422 16:00:08 -293.337844 14.3175 BFGS: 423 16:00:08 -293.868290 14.4366 BFGS: 424 16:00:08 -294.392557 14.9291 BFGS: 425 16:00:08 -294.950136 14.8627 BFGS: 426 16:00:08 -295.505247 14.9127 BFGS: 427 16:00:08 -296.080311 14.8559 BFGS: 428 16:00:08 -296.632956 15.1756 BFGS: 429 16:00:08 -297.224563 15.2274 BFGS: 430 16:00:08 -297.831955 15.2316 BFGS: 431 16:00:08 -298.446826 15.2157 BFGS: 432 16:00:08 -299.067670 15.2479 BFGS: 433 16:00:09 -299.701667 15.1885 BFGS: 434 16:00:09 -300.338725 15.0000 BFGS: 435 16:00:09 -300.989943 15.0462 BFGS: 436 16:00:09 -301.642354 15.0226 BFGS: 437 16:00:09 -302.309628 15.0813 BFGS: 438 16:00:09 -302.910345 15.9189 BFGS: 439 16:00:09 -303.642980 15.8188 BFGS: 440 16:00:09 -304.449952 15.2585 BFGS: 441 16:00:09 -305.170782 15.3681 BFGS: 442 16:00:09 -305.921683 15.2961 BFGS: 443 16:00:09 -306.665265 15.2928 BFGS: 444 16:00:09 -307.428019 15.2504 BFGS: 445 16:00:09 -308.206008 15.2741 BFGS: 446 16:00:09 -308.997799 15.2552 BFGS: 447 16:00:09 -309.805654 15.2810 BFGS: 448 16:00:09 -310.621744 15.2736 BFGS: 449 16:00:09 -311.447740 15.2920 BFGS: 450 16:00:09 -312.281611 15.2975 BFGS: 451 16:00:09 -313.123549 15.3178 BFGS: 452 16:00:09 -313.972478 15.3260 BFGS: 453 16:00:10 -314.828105 15.3491 BFGS: 454 16:00:10 -315.689381 15.3619 BFGS: 455 16:00:10 -316.556179 15.3853 BFGS: 456 16:00:10 -317.428188 15.3986 BFGS: 457 16:00:10 -318.304335 15.4236 BFGS: 458 16:00:10 -319.184121 15.4397 BFGS: 459 16:00:10 -320.067326 15.4642 BFGS: 460 16:00:10 -320.953291 15.4812 BFGS: 461 16:00:10 -321.841926 15.5052 BFGS: 462 16:00:10 -322.735500 15.5184 BFGS: 463 16:00:10 -323.629927 15.5450 BFGS: 464 16:00:10 -324.524783 15.5601 BFGS: 465 16:00:10 -325.420219 15.5868 BFGS: 466 16:00:10 -326.315485 15.5991 BFGS: 467 16:00:10 -327.210888 15.6242 BFGS: 468 16:00:10 -328.105604 15.6347 BFGS: 469 16:00:10 -328.999726 15.6588 BFGS: 470 16:00:10 -329.892472 15.6665 BFGS: 471 16:00:10 -330.783975 15.6901 BFGS: 472 16:00:10 -331.673399 15.6936 BFGS: 473 16:00:11 -332.561299 15.7178 BFGS: 474 16:00:11 -333.446154 15.7135 BFGS: 475 16:00:11 -334.328330 15.7521 BFGS: 476 16:00:11 -335.209119 15.7540 BFGS: 477 16:00:11 -336.086429 15.7656 BFGS: 478 16:00:11 -336.961495 15.7709 BFGS: 479 16:00:11 -337.834119 15.7544 BFGS: 480 16:00:11 -338.701654 15.7665 BFGS: 481 16:00:11 -339.573320 15.7617 BFGS: 482 16:00:11 -340.440663 15.7612 BFGS: 483 16:00:11 -341.307345 15.7557 BFGS: 484 16:00:11 -342.172355 15.7484 BFGS: 485 16:00:11 -343.036340 15.7390 BFGS: 486 16:00:11 -343.899507 15.7204 BFGS: 487 16:00:11 -344.763245 15.7154 BFGS: 488 16:00:11 -345.625817 15.6933 BFGS: 489 16:00:11 -346.490542 15.6818 BFGS: 490 16:00:11 -347.352447 15.6563 BFGS: 491 16:00:11 -348.217684 15.6396 BFGS: 492 16:00:11 -349.080087 15.6094 BFGS: 493 16:00:12 -349.942930 15.5828 BFGS: 494 16:00:12 -350.806094 15.5466 BFGS: 495 16:00:12 -351.670869 15.5142 BFGS: 496 16:00:12 -352.535910 15.4729 BFGS: 497 16:00:12 -353.403063 15.4322 BFGS: 498 16:00:12 -354.272109 15.3880 BFGS: 499 16:00:12 -355.142364 15.3393 BFGS: 500 16:00:12 -356.013816 15.2875 BFGS: 501 16:00:12 -356.887166 15.2311 BFGS: 502 16:00:12 -357.762496 15.1725 BFGS: 503 16:00:12 -358.640116 15.0970 BFGS: 504 16:00:12 -359.518356 15.0380 BFGS: 505 16:00:12 -360.402345 14.9631 BFGS: 506 16:00:12 -361.287440 14.8913 BFGS: 507 16:00:12 -362.176145 14.8112 BFGS: 508 16:00:12 -363.068097 14.7264 BFGS: 509 16:00:12 -363.960033 14.6527 BFGS: 510 16:00:12 -364.854583 14.5547 BFGS: 511 16:00:12 -365.754181 14.4626 BFGS: 512 16:00:13 -366.656634 14.3613 BFGS: 513 16:00:13 -367.562410 14.2593 BFGS: 514 16:00:13 -368.471446 14.1502 BFGS: 515 16:00:13 -369.383432 14.0380 BFGS: 516 16:00:13 -370.298759 13.9205 BFGS: 517 16:00:13 -371.216611 13.7957 BFGS: 518 16:00:13 -372.137599 13.6700 BFGS: 519 16:00:13 -373.060602 13.5338 BFGS: 520 16:00:13 -373.986776 13.3986 BFGS: 521 16:00:13 -374.912645 13.2640 BFGS: 522 16:00:13 -375.840309 13.1143 BFGS: 523 16:00:13 -376.769452 12.9551 BFGS: 524 16:00:13 -377.700865 12.8002 BFGS: 525 16:00:13 -378.631727 12.6275 BFGS: 526 16:00:13 -379.564456 12.4619 BFGS: 527 16:00:13 -380.495225 12.2777 BFGS: 528 16:00:13 -381.426983 12.1001 BFGS: 529 16:00:13 -382.355575 11.8923 BFGS: 530 16:00:14 -383.281932 11.7094 BFGS: 531 16:00:14 -384.207117 11.5010 BFGS: 532 16:00:14 -385.128891 11.2963 BFGS: 533 16:00:14 -386.046833 11.0843 BFGS: 534 16:00:14 -386.959164 10.8660 BFGS: 535 16:00:14 -387.864277 10.6392 BFGS: 536 16:00:14 -388.763038 10.4101 BFGS: 537 16:00:14 -389.652347 10.1716 BFGS: 538 16:00:14 -390.534370 9.9312 BFGS: 539 16:00:14 -391.412382 9.6916 BFGS: 540 16:00:14 -392.272266 9.4371 BFGS: 541 16:00:14 -393.119822 9.1804 BFGS: 542 16:00:14 -393.952579 8.9184 BFGS: 543 16:00:14 -394.769717 8.6517 BFGS: 544 16:00:14 -395.570273 8.3813 BFGS: 545 16:00:14 -396.352799 8.1066 BFGS: 546 16:00:14 -397.116478 7.8289 BFGS: 547 16:00:14 -397.859872 7.5478 BFGS: 548 16:00:14 -398.582042 7.2649 BFGS: 549 16:00:15 -399.281913 6.9792 BFGS: 550 16:00:15 -399.958574 6.6922 BFGS: 551 16:00:15 -400.610884 6.4039 BFGS: 552 16:00:15 -401.238130 6.1152 BFGS: 553 16:00:15 -401.839373 5.8262 BFGS: 554 16:00:15 -402.414028 5.5379 BFGS: 555 16:00:15 -402.961260 5.2508 BFGS: 556 16:00:15 -403.479921 4.9705 BFGS: 557 16:00:15 -403.971084 4.6891 BFGS: 558 16:00:15 -404.434408 4.4077 BFGS: 559 16:00:15 -404.869525 4.1308 BFGS: 560 16:00:15 -405.275653 3.8566 BFGS: 561 16:00:15 -405.653331 3.5874 BFGS: 562 16:00:15 -406.002365 3.3225 BFGS: 563 16:00:15 -406.323516 3.0636 BFGS: 564 16:00:15 -406.616491 2.8097 BFGS: 565 16:00:15 -406.882009 2.5625 BFGS: 566 16:00:15 -407.120523 2.3219 BFGS: 567 16:00:16 -407.332775 2.0889 BFGS: 568 16:00:16 -407.519523 1.8632 BFGS: 569 16:00:16 -407.681253 1.6455 BFGS: 570 16:00:16 -407.818952 1.4361 BFGS: 571 16:00:16 -407.934696 1.2359 BFGS: 572 16:00:16 -408.029431 1.0589 BFGS: 573 16:00:16 -408.102844 0.8893 BFGS: 574 16:00:16 -408.156549 0.7200 BFGS: 575 16:00:16 -408.191390 0.5607 BFGS: 576 16:00:16 -408.208768 0.5764 BFGS: 577 16:00:16 -408.211973 0.6412 BFGS: 578 16:00:16 -408.213323 0.6652 BFGS: 579 16:00:16 -408.215365 0.6791 BFGS: 580 16:00:16 -408.216949 0.6781 BFGS: 581 16:00:16 -408.218169 0.6534 BFGS: 582 16:00:16 -408.218786 0.6446 BFGS: 583 16:00:16 -408.219098 0.6397 BFGS: 584 16:00:16 -408.219283 0.6466 BFGS: 585 16:00:17 -408.219356 0.6526 BFGS: 586 16:00:17 -408.219403 0.6648 BFGS: 587 16:00:17 -408.219407 0.6662 BFGS: 588 16:00:17 -408.219417 0.6691 BFGS: 589 16:00:17 -408.219432 0.6713 BFGS: 590 16:00:17 -408.219480 0.6753 BFGS: 591 16:00:17 -408.219591 0.6806 BFGS: 592 16:00:17 -408.219884 0.6885 BFGS: 593 16:00:17 -408.220630 0.7001 BFGS: 594 16:00:17 -408.222570 0.7176 BFGS: 595 16:00:17 -408.227604 0.7448 BFGS: 596 16:00:17 -408.240841 0.7899 BFGS: 597 16:00:17 -408.276668 0.9119 BFGS: 598 16:00:17 -408.329782 1.1579 BFGS: 599 16:00:17 -408.386316 1.3685 BFGS: 600 16:00:17 -408.445933 1.5482 BFGS: 601 16:00:17 -408.529473 1.6391 BFGS: 602 16:00:17 -408.634091 1.6500 BFGS: 603 16:00:18 -408.752857 1.6249 BFGS: 604 16:00:18 -408.883911 1.5775 BFGS: 605 16:00:18 -409.027042 1.5181 BFGS: 606 16:00:18 -409.183451 1.5629 BFGS: 607 16:00:18 -409.356616 1.6488 BFGS: 608 16:00:18 -409.546861 1.7410 BFGS: 609 16:00:18 -409.757822 1.8391 BFGS: 610 16:00:18 -409.995826 1.9484 BFGS: 611 16:00:18 -410.266211 2.0657 BFGS: 612 16:00:18 -410.579446 2.1942 BFGS: 613 16:00:18 -410.947758 2.3307 BFGS: 614 16:00:18 -411.386407 2.4847 BFGS: 615 16:00:18 -411.911657 2.6362 BFGS: 616 16:00:18 -412.547100 2.8230 BFGS: 617 16:00:18 -413.312875 3.2733 BFGS: 618 16:00:18 -414.192806 3.6589 BFGS: 619 16:00:18 -415.091106 3.7949 BFGS: 620 16:00:18 -415.916743 3.4577 BFGS: 621 16:00:19 -416.513921 2.9036 BFGS: 622 16:00:19 -416.799689 2.7523 BFGS: 623 16:00:19 -416.994150 2.6320 BFGS: 624 16:00:19 -417.155097 2.5335 BFGS: 625 16:00:19 -417.298295 2.4508 BFGS: 626 16:00:19 -417.430222 2.3804 BFGS: 627 16:00:19 -417.554254 2.3191 BFGS: 628 16:00:19 -417.672498 2.2669 BFGS: 629 16:00:19 -417.786351 2.2201 BFGS: 630 16:00:19 -417.896973 2.1777 BFGS: 631 16:00:19 -418.005304 2.1366 BFGS: 632 16:00:19 -418.112020 2.0983 BFGS: 633 16:00:19 -418.217557 2.0619 BFGS: 634 16:00:19 -418.322292 2.0271 BFGS: 635 16:00:19 -418.426515 1.9933 BFGS: 636 16:00:19 -418.530454 1.9608 BFGS: 637 16:00:19 -418.634221 1.9284 BFGS: 638 16:00:19 -418.737969 1.8962 BFGS: 639 16:00:20 -418.841735 1.8641 BFGS: 640 16:00:20 -418.945557 1.8319 BFGS: 641 16:00:20 -419.049448 1.7994 BFGS: 642 16:00:20 -419.153405 1.7665 BFGS: 643 16:00:20 -419.257476 1.7367 BFGS: 644 16:00:20 -419.361153 1.7032 BFGS: 645 16:00:20 -419.464939 1.6682 BFGS: 646 16:00:20 -419.568749 1.6324 BFGS: 647 16:00:20 -419.672793 1.6039 BFGS: 648 16:00:20 -419.778335 1.6325 BFGS: 649 16:00:20 -419.882612 1.6923 BFGS: 650 16:00:20 -419.986485 1.7446 BFGS: 651 16:00:20 -420.089731 1.7890 BFGS: 652 16:00:20 -420.192151 1.8257 BFGS: 653 16:00:20 -420.293571 1.8530 BFGS: 654 16:00:20 -420.393709 1.8703 BFGS: 655 16:00:20 -420.492284 1.8770 BFGS: 656 16:00:20 -420.588979 1.8723 BFGS: 657 16:00:20 -420.683446 1.8552 BFGS: 658 16:00:21 -420.775302 1.8250 BFGS: 659 16:00:21 -420.864263 1.7834 BFGS: 660 16:00:21 -420.949934 1.7268 BFGS: 661 16:00:21 -421.031746 1.6536 BFGS: 662 16:00:21 -421.109098 1.5675 BFGS: 663 16:00:21 -421.181313 1.4634 BFGS: 664 16:00:21 -421.247894 1.3432 BFGS: 665 16:00:21 -421.308170 1.2074 BFGS: 666 16:00:21 -421.361413 1.0567 BFGS: 667 16:00:21 -421.407226 0.8903 BFGS: 668 16:00:21 -421.444308 0.7169 BFGS: 669 16:00:21 -421.471597 0.5217 BFGS: 670 16:00:21 -421.488098 0.3130 BFGS: 671 16:00:21 -421.492390 0.1493 BFGS: 672 16:00:21 -421.492606 0.1580 BFGS: 673 16:00:21 -421.493138 0.1767 BFGS: 674 16:00:21 -421.493418 0.1648 BFGS: 675 16:00:22 -421.494106 0.0984 BFGS: 676 16:00:22 -421.494436 0.0442 BFGS: 677 16:00:22 -421.494539 0.0135 BFGS: 678 16:00:22 -421.494549 0.0042 BFGS: 679 16:00:22 -421.494550 0.0022 BFGS: 680 16:00:22 -421.494550 0.0010 BFGS: 681 16:00:22 -421.494550 0.0002 BFGS: 682 16:00:22 -421.494550 0.0000 BFGS: 683 16:00:22 -421.494550 0.0000 BFGS: 684 16:00:22 -421.494550 0.0000 BFGS: 685 16:00:22 -421.494550 0.0000 BFGS: 686 16:00:22 -421.494550 0.0000 BFGS: 687 16:00:22 -421.494550 0.0000 BFGS: 688 16:00:22 -421.494550 0.0000 Minimization converged after 688 steps. Maximum force component: 7.358095672538954e-09 eV/Angstrom Maximum stress component: 4.589148947869279e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.86897401e-02] [6.66666667e-01 3.33333333e-01 3.72023073e-01] [3.33333333e-01 6.66666667e-01 7.05356407e-01] [9.15977209e-17 0.00000000e+00 7.76102168e-01] [6.66666667e-01 3.33333333e-01 1.09435501e-01] [3.33333333e-01 6.66666667e-01 4.42768835e-01] [3.40872326e-17 0.00000000e+00 5.44130357e-01] [6.66666667e-01 3.33333333e-01 8.77463690e-01] [3.33333333e-01 6.66666667e-01 2.10797024e-01] [1.07194043e-16 0.00000000e+00 9.07580637e-01] [6.66666667e-01 3.33333333e-01 2.40913971e-01] [3.33333333e-01 6.66666667e-01 5.74247304e-01] [4.96797968e-17 0.00000000e+00 6.75251259e-01] [6.66666667e-01 3.33333333e-01 8.58459278e-03] [3.33333333e-01 6.66666667e-01 3.41917926e-01] [1.16934609e-16 0.00000000e+00 9.75523333e-01] [6.66666667e-01 3.33333333e-01 3.08856666e-01] [3.33333333e-01 6.66666667e-01 6.42189999e-01] [8.57537808e-17 0.00000000e+00 7.38154343e-01] [6.66666667e-01 3.33333333e-01 7.14876767e-02] [3.33333333e-01 6.66666667e-01 4.04821010e-01] [2.82349923e-17 0.00000000e+00 4.76091972e-01] [6.66666667e-01 3.33333333e-01 8.09425305e-01] [3.33333333e-01 6.66666667e-01 1.42758639e-01] [1.01345380e-16 0.00000000e+00 8.44397897e-01] [6.66666667e-01 3.33333333e-01 1.77731230e-01] [3.33333333e-01 6.66666667e-01 5.11064563e-01] [4.38306448e-17 0.00000000e+00 6.07309534e-01] [6.66666667e-01 3.33333333e-01 9.40642867e-01] [3.33333333e-01 6.66666667e-01 2.73976200e-01]] cellpar = Cell([[2.0969132362397365, -4.692950650089919e-17, -7.715433698488217e-15], [-1.0484566181198682, 1.815980132115418, -2.646389804738922e-15], [-5.436711573950015e-14, 8.536636948027876e-15, 55.5921704830674]]) forces = [[-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [-2.22197754e-24 3.48890799e-25 2.27204604e-09] [-2.22197745e-24 3.48890162e-25 2.27204604e-09] [-2.22197745e-24 3.48890162e-25 2.27204604e-09] [ 7.19595075e-24 -1.12989764e-24 -7.35809567e-09] [ 7.19595001e-24 -1.12989764e-24 -7.35809567e-09] [ 7.19595075e-24 -1.12989764e-24 -7.35809567e-09] [-2.09990418e-24 3.29724442e-25 2.14721871e-09] [-2.09990253e-24 3.29724442e-25 2.14721871e-09] [-2.09990382e-24 3.29724442e-25 2.14721871e-09] [ 4.55617388e-24 -7.15403056e-25 -4.65883800e-09] [ 4.55617370e-24 -7.15403056e-25 -4.65883800e-09] [ 4.55617370e-24 -7.15403056e-25 -4.65883800e-09] [-5.00567637e-24 7.85982198e-25 5.11847082e-09] [-5.00567490e-24 7.85980925e-25 5.11847082e-09] [-5.00567563e-24 7.85981562e-25 5.11847082e-09]] stress = [-7.88958179e-11 -7.88958179e-11 -4.58914895e-10 -1.80512077e-24 -1.46503602e-24 1.49417982e-27] energy per atom = -14.049818341139325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1