element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_6a5b3c_6a5b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7987', '11.443099', '0.053569453', '0.91071258', '0.7678639', '0.62498347', '0.41070904', '0.26783772', '0.85713412', '0', '0.71428772', '0.2142944', '0.57142074', '0.35713544', '0.48214168', '0.69643672', '0.19642981', '0.83929104', '0.98216219', '0.78570583', '0.92857242', '0.64285728', '0.42857356', '0.14286189', '0.55357351', '0.33930958', '0.12499972', '0.49999959', '0.28571142', '0.071424733'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.05356945] [0. 0. 0.91071258] [0. 0. 0.7678639 ] [0. 0. 0.62498347] [0. 0. 0.41070904] [0. 0. 0.26783772] [0.33333333 0.66666667 0.48214168] [0.33333333 0.66666667 0.69643672] [0.33333333 0.66666667 0.19642981] [0.33333333 0.66666667 0.83929104] [0.33333333 0.66666667 0.98216219] [0.66666667 0.33333333 0.55357351] [0.66666667 0.33333333 0.33930958] [0.66666667 0.33333333 0.12499972] [0. 0. 0.85713412] [0. 0. 0. ] [0. 0. 0.71428772] [0. 0. 0.2142944 ] [0. 0. 0.57142074] [0. 0. 0.35713544] [0.33333333 0.66666667 0.78570583] [0.33333333 0.66666667 0.92857242] [0.33333333 0.66666667 0.64285728] [0.33333333 0.66666667 0.42857356] [0.33333333 0.66666667 0.14286189] [0.66666667 0.33333333 0.49999959] [0.66666667 0.33333333 0.28571142] [0.66666667 0.33333333 0.07142473]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 43.4689]] ========================================= Step Time Energy fmax BFGS: 0 15:31:34 -81.302113 3.2580 BFGS: 1 15:31:34 -81.746028 3.2394 BFGS: 2 15:31:34 -82.220126 3.2180 BFGS: 3 15:31:34 -82.691054 3.1952 BFGS: 4 15:31:34 -83.158527 3.1708 BFGS: 5 15:31:34 -83.622254 3.1446 BFGS: 6 15:31:34 -84.081936 3.1167 BFGS: 7 15:31:34 -84.537268 3.0869 BFGS: 8 15:31:34 -84.987939 3.0551 BFGS: 9 15:31:34 -85.434423 3.0250 BFGS: 10 15:31:34 -85.879222 3.0003 BFGS: 11 15:31:34 -86.317776 2.9651 BFGS: 12 15:31:34 -86.750369 2.9254 BFGS: 13 15:31:35 -87.176580 2.8829 BFGS: 14 15:31:35 -87.596070 2.8377 BFGS: 15 15:31:35 -88.008466 2.7899 BFGS: 16 15:31:35 -88.413375 2.7394 BFGS: 17 15:31:35 -88.810391 2.6861 BFGS: 18 15:31:35 -89.199090 2.6299 BFGS: 19 15:31:35 -89.579036 2.5708 BFGS: 20 15:31:35 -89.949776 2.5086 BFGS: 21 15:31:35 -90.310841 2.4433 BFGS: 22 15:31:35 -90.661760 2.3752 BFGS: 23 15:31:35 -91.002071 2.3034 BFGS: 24 15:31:35 -91.331208 2.2279 BFGS: 25 15:31:35 -91.648645 2.1489 BFGS: 26 15:31:35 -91.953833 2.0662 BFGS: 27 15:31:35 -92.246210 1.9797 BFGS: 28 15:31:35 -92.525196 1.8892 BFGS: 29 15:31:35 -92.790196 1.7949 BFGS: 30 15:31:35 -93.040893 1.6988 BFGS: 31 15:31:35 -93.276504 1.5963 BFGS: 32 15:31:35 -93.496221 1.4891 BFGS: 33 15:31:35 -93.699405 1.3774 BFGS: 34 15:31:35 -93.885389 1.2611 BFGS: 35 15:31:35 -94.053491 1.1401 BFGS: 36 15:31:35 -94.203019 1.0143 BFGS: 37 15:31:35 -94.333278 0.8837 BFGS: 38 15:31:35 -94.443612 0.7485 BFGS: 39 15:31:35 -94.533374 0.6085 BFGS: 40 15:31:36 -94.601847 0.4635 BFGS: 41 15:31:36 -94.648458 0.3143 BFGS: 42 15:31:36 -94.672816 0.1618 BFGS: 43 15:31:36 -94.676842 0.0681 BFGS: 44 15:31:36 -94.676986 0.0704 BFGS: 45 15:31:36 -94.684487 0.2025 BFGS: 46 15:31:36 -94.693867 0.1543 BFGS: 47 15:31:36 -94.704311 0.1458 BFGS: 48 15:31:36 -94.726178 0.2616 BFGS: 49 15:31:36 -94.752414 0.3992 BFGS: 50 15:31:36 -94.772145 0.5519 BFGS: 51 15:31:36 -94.800612 0.5395 BFGS: 52 15:31:36 -94.824977 0.4678 BFGS: 53 15:31:36 -94.860749 0.5286 BFGS: 54 15:31:36 -94.899719 0.5750 BFGS: 55 15:31:36 -94.942622 0.6253 BFGS: 56 15:31:36 -94.989378 0.6764 BFGS: 57 15:31:36 -95.040018 0.7270 BFGS: 58 15:31:36 -95.094656 0.7793 BFGS: 59 15:31:36 -95.153274 0.8339 BFGS: 60 15:31:37 -95.215759 0.8874 BFGS: 61 15:31:37 -95.282312 0.9425 BFGS: 62 15:31:37 -95.352856 0.9983 BFGS: 63 15:31:37 -95.427443 1.0550 BFGS: 64 15:31:37 -95.506152 1.1139 BFGS: 65 15:31:37 -95.588860 1.1721 BFGS: 66 15:31:37 -95.675823 1.2312 BFGS: 67 15:31:37 -95.766979 1.2912 BFGS: 68 15:31:37 -95.862332 1.3519 BFGS: 69 15:31:37 -95.962018 1.4149 BFGS: 70 15:31:37 -96.065903 1.4774 BFGS: 71 15:31:37 -96.174317 1.5409 BFGS: 72 15:31:37 -96.287176 1.6052 BFGS: 73 15:31:37 -96.404560 1.6704 BFGS: 74 15:31:37 -96.526548 1.7366 BFGS: 75 15:31:37 -96.653307 1.8052 BFGS: 76 15:31:37 -96.784711 1.8734 BFGS: 77 15:31:37 -96.921178 1.9428 BFGS: 78 15:31:37 -97.062664 2.0132 BFGS: 79 15:31:37 -97.209312 2.0847 BFGS: 80 15:31:37 -97.361313 2.1587 BFGS: 81 15:31:37 -97.518626 2.2326 BFGS: 82 15:31:38 -97.681765 2.3078 BFGS: 83 15:31:38 -97.850769 2.3841 BFGS: 84 15:31:38 -98.025939 2.4631 BFGS: 85 15:31:38 -98.207476 2.5419 BFGS: 86 15:31:38 -98.395793 2.6227 BFGS: 87 15:31:38 -98.591212 2.7048 BFGS: 88 15:31:38 -98.794116 2.7883 BFGS: 89 15:31:38 -99.004953 2.8731 BFGS: 90 15:31:38 -99.224268 2.9595 BFGS: 91 15:31:38 -99.452732 3.0495 BFGS: 92 15:31:38 -99.690909 3.1387 BFGS: 93 15:31:38 -99.939800 3.2291 BFGS: 94 15:31:38 -100.200223 3.3207 BFGS: 95 15:31:39 -100.473158 3.4142 BFGS: 96 15:31:39 -100.759598 3.5066 BFGS: 97 15:31:39 -101.060397 3.5985 BFGS: 98 15:31:39 -101.376131 3.6886 BFGS: 99 15:31:39 -101.706739 3.7749 BFGS: 100 15:31:39 -102.051299 3.8586 BFGS: 101 15:31:39 -102.407552 3.9326 BFGS: 102 15:31:39 -102.770381 3.9907 BFGS: 103 15:31:39 -103.132587 4.0328 BFGS: 104 15:31:39 -103.488424 4.0584 BFGS: 105 15:31:39 -103.851506 4.0816 BFGS: 106 15:31:39 -104.287344 4.1273 BFGS: 107 15:31:39 -104.744585 4.1774 BFGS: 108 15:31:39 -105.218373 4.2305 BFGS: 109 15:31:40 -105.682191 4.2650 BFGS: 110 15:31:40 -106.125452 4.2710 BFGS: 111 15:31:40 -106.529380 4.2345 BFGS: 112 15:31:40 -106.888028 4.1608 BFGS: 113 15:31:40 -107.207029 4.0561 BFGS: 114 15:31:40 -107.495835 3.9356 BFGS: 115 15:31:40 -107.764048 3.8186 BFGS: 116 15:31:40 -108.018669 3.6975 BFGS: 117 15:31:40 -108.264032 3.5828 BFGS: 118 15:31:40 -108.503521 3.4761 BFGS: 119 15:31:40 -108.739260 3.3726 BFGS: 120 15:31:40 -108.972953 3.2726 BFGS: 121 15:31:40 -109.205820 3.1764 BFGS: 122 15:31:40 -109.438749 3.0824 BFGS: 123 15:31:40 -109.672326 2.9912 BFGS: 124 15:31:40 -109.906883 2.9034 BFGS: 125 15:31:40 -110.142642 2.8113 BFGS: 126 15:31:40 -110.379517 2.7200 BFGS: 127 15:31:40 -110.617391 2.8368 BFGS: 128 15:31:40 -110.856082 2.9864 BFGS: 129 15:31:40 -111.095542 3.1374 BFGS: 130 15:31:41 -111.335612 3.2897 BFGS: 131 15:31:41 -111.576237 3.4435 BFGS: 132 15:31:41 -111.817374 3.5987 BFGS: 133 15:31:41 -112.059058 3.7553 BFGS: 134 15:31:41 -112.301390 3.9139 BFGS: 135 15:31:41 -112.544223 4.0730 BFGS: 136 15:31:41 -112.787675 4.2332 BFGS: 137 15:31:41 -113.031505 4.3899 BFGS: 138 15:31:41 -113.274878 4.5461 BFGS: 139 15:31:41 -113.514583 4.6721 BFGS: 140 15:31:41 -113.749884 4.8193 BFGS: 141 15:31:41 -113.981352 4.9603 BFGS: 142 15:31:41 -114.208757 5.0954 BFGS: 143 15:31:41 -114.432502 5.2268 BFGS: 144 15:31:41 -114.653097 5.3634 BFGS: 145 15:31:42 -114.870779 5.4844 BFGS: 146 15:31:42 -115.086353 5.6281 BFGS: 147 15:31:42 -115.299775 5.7305 BFGS: 148 15:31:42 -115.512393 5.8949 BFGS: 149 15:31:42 -115.723439 5.9645 BFGS: 150 15:31:42 -115.934367 6.1673 BFGS: 151 15:31:42 -116.143731 6.2063 BFGS: 152 15:31:42 -116.354127 6.4137 BFGS: 153 15:31:42 -116.563505 6.5642 BFGS: 154 15:31:42 -116.774115 6.7294 BFGS: 155 15:31:42 -116.984767 6.9197 BFGS: 156 15:31:42 -117.196335 7.0915 BFGS: 157 15:31:42 -117.408657 7.2803 BFGS: 158 15:31:43 -117.622312 7.4583 BFGS: 159 15:31:43 -117.837065 7.6456 BFGS: 160 15:31:43 -118.053368 7.8263 BFGS: 161 15:31:43 -118.271217 8.0177 BFGS: 162 15:31:43 -118.490919 8.2004 BFGS: 163 15:31:43 -118.712638 8.3977 BFGS: 164 15:31:43 -118.936322 8.5812 BFGS: 165 15:31:43 -119.162473 8.7868 BFGS: 166 15:31:43 -119.390845 8.9667 BFGS: 167 15:31:43 -119.621827 9.1870 BFGS: 168 15:31:43 -119.854797 9.3601 BFGS: 169 15:31:43 -120.090217 9.5896 BFGS: 170 15:31:43 -120.327085 9.7664 BFGS: 171 15:31:44 -120.565812 9.9902 BFGS: 172 15:31:44 -120.805822 10.1795 BFGS: 173 15:31:44 -121.045947 10.3918 BFGS: 174 15:31:44 -121.285502 10.5843 BFGS: 175 15:31:44 -121.523992 10.7807 BFGS: 176 15:31:44 -121.761643 10.9613 BFGS: 177 15:31:44 -122.000307 11.1309 BFGS: 178 15:31:44 -122.240605 11.2974 BFGS: 179 15:31:44 -122.481562 11.4530 BFGS: 180 15:31:44 -122.724268 11.6146 BFGS: 181 15:31:44 -122.969489 11.7551 BFGS: 182 15:31:44 -123.217022 11.9280 BFGS: 183 15:31:45 -123.466717 12.0588 BFGS: 184 15:31:45 -123.718737 12.2199 BFGS: 185 15:31:45 -123.973668 12.3549 BFGS: 186 15:31:45 -124.231214 12.5169 BFGS: 187 15:31:45 -124.491995 12.6623 BFGS: 188 15:31:45 -124.755897 12.8287 BFGS: 189 15:31:45 -125.023365 12.9902 BFGS: 190 15:31:45 -125.294293 13.1651 BFGS: 191 15:31:45 -125.568860 13.3474 BFGS: 192 15:31:45 -125.847498 13.5345 BFGS: 193 15:31:45 -126.130180 13.7417 BFGS: 194 15:31:46 -126.417625 13.9464 BFGS: 195 15:31:46 -126.709754 14.1794 BFGS: 196 15:31:46 -127.007103 14.4039 BFGS: 197 15:31:46 -127.309619 14.6463 BFGS: 198 15:31:46 -127.617955 14.8937 BFGS: 199 15:31:46 -127.931170 15.1492 BFGS: 200 15:31:46 -128.250019 15.4034 BFGS: 201 15:31:46 -128.574098 15.6642 BFGS: 202 15:31:46 -128.902931 16.1032 BFGS: 203 15:31:46 -129.236395 16.6444 BFGS: 204 15:31:46 -129.573735 17.1868 BFGS: 205 15:31:46 -129.915106 17.7310 BFGS: 206 15:31:47 -130.259721 18.2763 BFGS: 207 15:31:47 -130.609773 18.8270 BFGS: 208 15:31:47 -130.965676 19.3843 BFGS: 209 15:31:47 -131.329243 19.9497 BFGS: 210 15:31:47 -131.700371 20.5221 BFGS: 211 15:31:47 -132.080046 21.1029 BFGS: 212 15:31:47 -132.469959 21.6865 BFGS: 213 15:31:47 -132.869368 22.2737 BFGS: 214 15:31:47 -133.281701 22.8681 BFGS: 215 15:31:47 -133.705316 23.4562 BFGS: 216 15:31:47 -134.144478 24.0486 BFGS: 217 15:31:47 -134.595901 24.6434 BFGS: 218 15:31:48 -135.066677 25.2323 BFGS: 219 15:31:48 -135.551000 25.8199 BFGS: 220 15:31:48 -136.057679 26.3996 BFGS: 221 15:31:48 -136.577992 26.9717 BFGS: 222 15:31:48 -137.122595 27.5350 BFGS: 223 15:31:48 -137.683669 28.0966 BFGS: 224 15:31:48 -138.269699 28.6487 BFGS: 225 15:31:48 -138.879498 29.1841 BFGS: 226 15:31:48 -139.515339 29.7117 BFGS: 227 15:31:48 -140.178252 30.2236 BFGS: 228 15:31:48 -140.868642 30.7215 BFGS: 229 15:31:48 -141.585862 31.2103 BFGS: 230 15:31:49 -142.331539 31.6852 BFGS: 231 15:31:49 -143.103892 32.1420 BFGS: 232 15:31:49 -143.906510 32.5906 BFGS: 233 15:31:49 -144.736954 33.0282 BFGS: 234 15:31:49 -145.599422 33.4555 BFGS: 235 15:31:49 -146.491110 33.8712 BFGS: 236 15:31:49 -147.415740 34.2722 BFGS: 237 15:31:49 -148.370212 34.6633 BFGS: 238 15:31:49 -149.357847 35.0508 BFGS: 239 15:31:49 -150.379034 35.4336 BFGS: 240 15:31:49 -151.439197 35.8000 BFGS: 241 15:31:49 -152.541518 36.1618 BFGS: 242 15:31:50 -153.695639 36.5189 BFGS: 243 15:31:50 -154.912281 36.8647 BFGS: 244 15:31:50 -156.210133 37.2111 BFGS: 245 15:31:50 -157.558139 37.5310 BFGS: 246 15:31:50 -158.919710 37.7954 BFGS: 247 15:31:50 -160.309186 37.9840 BFGS: 248 15:31:50 -161.712036 38.0541 BFGS: 249 15:31:50 -163.091123 38.0157 BFGS: 250 15:31:50 -164.457229 37.8344 BFGS: 251 15:31:50 -165.811901 37.5901 BFGS: 252 15:31:51 -167.156755 37.2297 BFGS: 253 15:31:51 -168.493829 36.8553 BFGS: 254 15:31:51 -169.821866 36.4049 BFGS: 255 15:31:51 -171.151078 35.9539 BFGS: 256 15:31:51 -172.479283 35.4773 BFGS: 257 15:31:51 -173.826460 34.9982 BFGS: 258 15:31:51 -175.197917 34.5178 BFGS: 259 15:31:51 -176.614657 34.0443 BFGS: 260 15:31:51 -178.089474 33.5910 BFGS: 261 15:31:51 -179.646615 33.1834 BFGS: 262 15:31:51 -181.314913 32.8424 BFGS: 263 15:31:51 -183.142109 32.4844 BFGS: 264 15:31:51 -185.099437 32.1580 BFGS: 265 15:31:51 -187.090904 31.8161 BFGS: 266 15:31:51 -189.030920 31.5635 BFGS: 267 15:31:51 -191.069271 31.2358 BFGS: 268 15:31:51 -193.101595 30.9411 BFGS: 269 15:31:51 -195.115098 30.6234 BFGS: 270 15:31:52 -196.911939 30.4578 BFGS: 271 15:31:52 -198.974661 30.2538 BFGS: 272 15:31:52 -201.048928 30.0629 BFGS: 273 15:31:52 -203.126612 29.8812 BFGS: 274 15:31:52 -205.216605 29.7013 BFGS: 275 15:31:52 -207.309945 29.5331 BFGS: 276 15:31:52 -209.414687 29.3600 BFGS: 277 15:31:52 -211.523498 29.1824 BFGS: 278 15:31:52 -213.646015 28.9956 BFGS: 279 15:31:52 -215.768434 28.7832 BFGS: 280 15:31:52 -217.904850 28.5375 BFGS: 281 15:31:52 -220.049865 28.2621 BFGS: 282 15:31:52 -222.203969 27.9284 BFGS: 283 15:31:52 -224.365590 27.5402 BFGS: 284 15:31:52 -226.528658 27.0892 BFGS: 285 15:31:53 -228.690668 26.5574 BFGS: 286 15:31:53 -230.846241 25.9327 BFGS: 287 15:31:53 -232.989967 25.2092 BFGS: 288 15:31:53 -235.116730 24.3771 BFGS: 289 15:31:53 -237.221903 23.4258 BFGS: 290 15:31:53 -239.302366 22.3434 BFGS: 291 15:31:53 -241.353098 21.1297 BFGS: 292 15:31:53 -243.370852 19.7831 BFGS: 293 15:31:53 -245.349682 18.2970 BFGS: 294 15:31:53 -247.143254 16.7787 BFGS: 295 15:31:53 -248.699308 15.3144 BFGS: 296 15:31:53 -250.067123 13.8980 BFGS: 297 15:31:53 -251.286914 12.5406 BFGS: 298 15:31:53 -252.389108 11.2371 BFGS: 299 15:31:54 -253.399465 9.9926 BFGS: 300 15:31:54 -254.337889 8.8117 BFGS: 301 15:31:54 -255.222372 7.7005 BFGS: 302 15:31:54 -256.026623 6.7072 BFGS: 303 15:31:54 -256.754080 5.8475 BFGS: 304 15:31:54 -257.423652 5.1091 BFGS: 305 15:31:54 -258.048763 4.5958 BFGS: 306 15:31:54 -258.639616 4.3355 BFGS: 307 15:31:54 -259.201144 4.1367 BFGS: 308 15:31:54 -259.735155 3.9949 BFGS: 309 15:31:54 -260.240887 3.8504 BFGS: 310 15:31:54 -260.715495 3.6970 BFGS: 311 15:31:54 -261.155112 3.5266 BFGS: 312 15:31:55 -261.556557 3.3301 BFGS: 313 15:31:55 -261.918472 3.2181 BFGS: 314 15:31:55 -262.213019 3.2780 BFGS: 315 15:31:55 -262.440592 3.2668 BFGS: 316 15:31:55 -262.644936 3.1902 BFGS: 317 15:31:55 -262.844411 3.1044 BFGS: 318 15:31:55 -263.044278 3.2409 BFGS: 319 15:31:55 -263.245379 3.5350 BFGS: 320 15:31:55 -263.447235 3.7944 BFGS: 321 15:31:55 -263.649024 3.9935 BFGS: 322 15:31:55 -263.849954 4.1099 BFGS: 323 15:31:55 -264.049473 4.3916 BFGS: 324 15:31:56 -264.247411 4.5973 BFGS: 325 15:31:56 -264.444398 4.7056 BFGS: 326 15:31:56 -264.642225 4.7177 BFGS: 327 15:31:56 -264.843474 4.6384 BFGS: 328 15:31:56 -265.052808 4.4743 BFGS: 329 15:31:56 -265.275937 4.2277 BFGS: 330 15:31:56 -265.518171 3.8861 BFGS: 331 15:31:56 -265.723741 3.5487 BFGS: 332 15:31:56 -265.886747 3.2678 BFGS: 333 15:31:56 -266.009176 3.0931 BFGS: 334 15:31:56 -266.157546 2.8568 BFGS: 335 15:31:56 -266.267722 2.5817 BFGS: 336 15:31:56 -266.353428 2.2387 BFGS: 337 15:31:57 -266.436122 1.8351 BFGS: 338 15:31:57 -266.517386 1.8098 BFGS: 339 15:31:57 -266.591400 2.2482 BFGS: 340 15:31:57 -266.670318 2.4177 BFGS: 341 15:31:57 -266.746039 2.2495 BFGS: 342 15:31:57 -266.820876 2.4284 BFGS: 343 15:31:57 -266.899048 2.5307 BFGS: 344 15:31:57 -266.980817 2.5327 BFGS: 345 15:31:57 -267.071824 2.4577 BFGS: 346 15:31:57 -267.169051 2.4633 BFGS: 347 15:31:57 -267.275111 2.4043 BFGS: 348 15:31:57 -267.387560 2.2915 BFGS: 349 15:31:57 -267.504947 2.1953 BFGS: 350 15:31:57 -267.624632 2.1332 BFGS: 351 15:31:57 -267.745374 2.0662 BFGS: 352 15:31:58 -267.866361 1.9998 BFGS: 353 15:31:58 -267.986315 1.9162 BFGS: 354 15:31:58 -268.105162 1.8161 BFGS: 355 15:31:58 -268.222798 1.8080 BFGS: 356 15:31:58 -268.338272 1.7893 BFGS: 357 15:31:58 -268.451765 1.7396 BFGS: 358 15:31:58 -268.561362 1.6473 BFGS: 359 15:31:58 -268.661854 1.4665 BFGS: 360 15:31:58 -268.743043 1.4912 BFGS: 361 15:31:58 -268.814758 1.4367 BFGS: 362 15:31:58 -268.913170 1.5905 BFGS: 363 15:31:58 -268.983304 1.6907 BFGS: 364 15:31:58 -269.055807 1.5671 BFGS: 365 15:31:59 -269.088013 1.2571 BFGS: 366 15:31:59 -269.104445 1.0695 BFGS: 367 15:31:59 -269.118298 1.0132 BFGS: 368 15:31:59 -269.131058 1.1670 BFGS: 369 15:31:59 -269.144833 1.2270 BFGS: 370 15:31:59 -269.157882 1.1681 BFGS: 371 15:31:59 -269.170329 1.1746 BFGS: 372 15:31:59 -269.184206 1.2002 BFGS: 373 15:31:59 -269.203803 1.1679 BFGS: 374 15:31:59 -269.225896 1.0630 BFGS: 375 15:31:59 -269.245680 0.9941 BFGS: 376 15:31:59 -269.262829 0.8993 BFGS: 377 15:32:00 -269.283221 0.8392 BFGS: 378 15:32:00 -269.310007 0.8378 BFGS: 379 15:32:00 -269.338435 0.8932 BFGS: 380 15:32:00 -269.360122 0.9663 BFGS: 381 15:32:00 -269.373849 0.9973 BFGS: 382 15:32:00 -269.387931 0.9782 BFGS: 383 15:32:00 -269.411306 0.8814 BFGS: 384 15:32:00 -269.443596 0.7878 BFGS: 385 15:32:00 -269.478372 0.8678 BFGS: 386 15:32:00 -269.504722 0.6731 BFGS: 387 15:32:00 -269.520440 0.3625 BFGS: 388 15:32:00 -269.526487 0.2843 BFGS: 389 15:32:00 -269.528986 0.2588 BFGS: 390 15:32:01 -269.530020 0.2247 BFGS: 391 15:32:01 -269.530983 0.1603 BFGS: 392 15:32:01 -269.532324 0.1602 BFGS: 393 15:32:01 -269.533746 0.1315 BFGS: 394 15:32:01 -269.534633 0.0725 BFGS: 395 15:32:01 -269.535059 0.0622 BFGS: 396 15:32:01 -269.535288 0.0498 BFGS: 397 15:32:01 -269.535425 0.0298 BFGS: 398 15:32:01 -269.535492 0.0272 BFGS: 399 15:32:01 -269.535519 0.0256 BFGS: 400 15:32:01 -269.535530 0.0213 BFGS: 401 15:32:01 -269.535534 0.0178 BFGS: 402 15:32:01 -269.535537 0.0152 BFGS: 403 15:32:01 -269.535540 0.0118 BFGS: 404 15:32:02 -269.535544 0.0089 BFGS: 405 15:32:02 -269.535547 0.0051 BFGS: 406 15:32:02 -269.535548 0.0018 BFGS: 407 15:32:02 -269.535548 0.0009 BFGS: 408 15:32:02 -269.535548 0.0007 BFGS: 409 15:32:02 -269.535548 0.0003 BFGS: 410 15:32:02 -269.535548 0.0002 BFGS: 411 15:32:02 -269.535548 0.0001 BFGS: 412 15:32:02 -269.535548 0.0001 BFGS: 413 15:32:02 -269.535548 0.0001 BFGS: 414 15:32:02 -269.535548 0.0001 BFGS: 415 15:32:02 -269.535548 0.0001 BFGS: 416 15:32:02 -269.535548 0.0000 BFGS: 417 15:32:03 -269.535548 0.0000 BFGS: 418 15:32:03 -269.535548 0.0000 BFGS: 419 15:32:03 -269.535548 0.0000 BFGS: 420 15:32:03 -269.535548 0.0000 BFGS: 421 15:32:03 -269.535548 0.0000 BFGS: 422 15:32:03 -269.535548 0.0000 BFGS: 423 15:32:03 -269.535548 0.0000 BFGS: 424 15:32:03 -269.535548 0.0000 BFGS: 425 15:32:03 -269.535548 0.0000 BFGS: 426 15:32:03 -269.535548 0.0000 BFGS: 427 15:32:03 -269.535548 0.0000 BFGS: 428 15:32:03 -269.535548 0.0000 BFGS: 429 15:32:03 -269.535548 0.0000 BFGS: 430 15:32:03 -269.535548 0.0000 BFGS: 431 15:32:03 -269.535548 0.0000 BFGS: 432 15:32:04 -269.535548 0.0000 BFGS: 433 15:32:04 -269.535548 0.0000 BFGS: 434 15:32:04 -269.535548 0.0000 BFGS: 435 15:32:04 -269.535548 0.0000 BFGS: 436 15:32:04 -269.535548 0.0000 BFGS: 437 15:32:04 -269.535548 0.0000 Minimization converged after 437 steps. Maximum force component: 1.4584911888024934e-08 eV/Angstrom Maximum stress component: 1.084636487261724e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[5.26986775e-31 2.16957422e-30 9.60963214e-02] [4.77864374e-29 9.98004141e-29 9.27292431e-01] [3.28959082e-29 6.50872266e-29 7.57156155e-01] [3.13134923e-29 6.07480781e-29 5.91371606e-01] [1.61822773e-29 3.47131875e-29 4.27907133e-01] [2.12260156e-29 4.33914844e-29 2.62321384e-01] [3.33333333e-01 6.66666667e-01 5.46719939e-01] [3.33333333e-01 6.66666667e-01 7.20645669e-01] [3.33333333e-01 6.66666667e-01 2.43635222e-01] [3.33333333e-01 6.66666667e-01 8.92286552e-01] [3.33333333e-01 6.66666667e-01 7.26697061e-02] [6.66666667e-01 3.33333333e-01 5.68701444e-01] [6.66666667e-01 3.33333333e-01 2.89700769e-01] [6.66666667e-01 3.33333333e-01 1.19609796e-01] [3.23645545e-29 6.94263750e-29 8.44177167e-01] [3.67390960e-31 7.45791138e-31 1.17767940e-02] [2.58000273e-29 5.20697813e-29 6.74655548e-01] [4.86613521e-30 1.08478711e-29 1.79465222e-01] [0.00000000e+00 0.00000000e+00 5.10313048e-01] [9.44160260e-30 1.73565938e-29 3.43182881e-01] [3.33333333e-01 6.66666667e-01 8.04347445e-01] [3.33333333e-01 6.66666667e-01 9.76289697e-01] [3.33333333e-01 6.66666667e-01 6.31578548e-01] [3.33333333e-01 6.66666667e-01 3.85254456e-01] [3.33333333e-01 6.66666667e-01 1.55207412e-01] [6.66666667e-01 3.33333333e-01 4.73730257e-01] [6.66666667e-01 3.33333333e-01 2.07035560e-01] [6.66666667e-01 3.33333333e-01 3.68713911e-02]] cellpar = Cell([[3.3588087613225683, 3.306191087784692e-17, 4.385650054158748e-16], [-1.6794043806612842, 2.9088137137590677, 1.0208932310796885e-14], [3.99552435349226e-15, 1.1560767993574155e-13, 25.666011350111113]]) forces = [[-6.80983257e-25 -1.97037704e-23 -4.37442560e-09] [ 3.08422732e-25 8.92399428e-24 1.98121214e-09] [-6.89881445e-25 -1.99612332e-23 -4.43158480e-09] [ 1.02905486e-24 2.97749769e-23 6.61032983e-09] [ 5.73970489e-25 1.66074314e-23 3.68700871e-09] [ 5.05006677e-25 1.46120121e-23 3.24400653e-09] [ 2.75082420e-26 7.95931586e-25 1.76704429e-10] [ 1.33392785e-24 3.85962617e-23 8.56873948e-09] [ 2.84059329e-26 8.21905639e-25 1.82470918e-10] [ 2.27048799e-24 6.56949692e-23 1.45849119e-08] [-2.01589364e-25 -5.83284610e-24 -1.29494766e-09] [-5.31109028e-25 -1.53672652e-23 -3.41167995e-09] [-1.62837361e-25 -4.71158422e-24 -1.04601679e-09] [ 4.63270191e-25 1.34043963e-23 2.97590427e-09] [-1.01237920e-24 -2.92924783e-23 -6.50321053e-09] [-1.74870954e-24 -5.05976775e-23 -1.12331686e-08] [-1.53689214e-24 -4.44688903e-23 -9.87251924e-09] [ 3.50793159e-25 1.01499527e-23 2.25338664e-09] [-1.01360037e-26 -2.93278119e-25 -6.51105493e-11] [-1.64453878e-25 -4.75835700e-24 -1.05640079e-09] [ 1.68728859e-25 4.88205057e-24 1.08386195e-09] [-8.19480813e-25 -2.37110995e-23 -5.26409101e-09] [ 3.25309406e-25 9.41259829e-24 2.08968690e-09] [-8.39216307e-26 -2.42821321e-24 -5.39086572e-10] [-5.69611773e-25 -1.64813150e-23 -3.65900967e-09] [-4.34721215e-25 -1.25783518e-23 -2.79251448e-09] [-1.88315032e-25 -5.44876268e-24 -1.20967746e-09] [ 1.45013815e-24 4.19587250e-23 9.31523851e-09]] stress = [ 1.05037455e-10 1.05037455e-10 1.08463649e-10 -1.09911911e-24 3.80244170e-25 3.20166909e-26] energy per atom = -9.626269589044743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0