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 11:38:32 -81.302113 3.257989 BFGS: 1 11:38:32 -81.746028 3.239371 BFGS: 2 11:38:32 -82.220126 3.218034 BFGS: 3 11:38:32 -82.691054 3.195199 BFGS: 4 11:38:32 -83.158527 3.170766 BFGS: 5 11:38:32 -83.622254 3.144634 BFGS: 6 11:38:32 -84.081936 3.116710 BFGS: 7 11:38:32 -84.537268 3.086900 BFGS: 8 11:38:32 -84.987939 3.055116 BFGS: 9 11:38:32 -85.434423 3.024988 BFGS: 10 11:38:32 -85.879222 3.000316 BFGS: 11 11:38:32 -86.317776 2.965142 BFGS: 12 11:38:32 -86.750369 2.925439 BFGS: 13 11:38:32 -87.176580 2.882851 BFGS: 14 11:38:32 -87.596070 2.837687 BFGS: 15 11:38:32 -88.008466 2.789888 BFGS: 16 11:38:32 -88.413375 2.739383 BFGS: 17 11:38:32 -88.810391 2.686091 BFGS: 18 11:38:32 -89.199090 2.629926 BFGS: 19 11:38:32 -89.579036 2.570797 BFGS: 20 11:38:32 -89.949776 2.508607 BFGS: 21 11:38:32 -90.310841 2.443258 BFGS: 22 11:38:32 -90.661760 2.375236 BFGS: 23 11:38:32 -91.002071 2.303385 BFGS: 24 11:38:32 -91.331208 2.227944 BFGS: 25 11:38:32 -91.648645 2.148920 BFGS: 26 11:38:32 -91.953833 2.066202 BFGS: 27 11:38:32 -92.246210 1.979675 BFGS: 28 11:38:33 -92.525196 1.889224 BFGS: 29 11:38:33 -92.790196 1.794937 BFGS: 30 11:38:33 -93.040893 1.698795 BFGS: 31 11:38:33 -93.276504 1.596280 BFGS: 32 11:38:33 -93.496221 1.489130 BFGS: 33 11:38:33 -93.699405 1.377421 BFGS: 34 11:38:33 -93.885389 1.261101 BFGS: 35 11:38:33 -94.053491 1.140090 BFGS: 36 11:38:33 -94.203019 1.014311 BFGS: 37 11:38:33 -94.333278 0.883708 BFGS: 38 11:38:33 -94.443612 0.748546 BFGS: 39 11:38:33 -94.533374 0.608456 BFGS: 40 11:38:33 -94.601847 0.463508 BFGS: 41 11:38:33 -94.648458 0.314272 BFGS: 42 11:38:33 -94.672816 0.161753 BFGS: 43 11:38:33 -94.676842 0.068146 BFGS: 44 11:38:33 -94.676986 0.070437 BFGS: 45 11:38:33 -94.684487 0.202466 BFGS: 46 11:38:33 -94.693867 0.154347 BFGS: 47 11:38:33 -94.704311 0.145764 BFGS: 48 11:38:33 -94.726178 0.261558 BFGS: 49 11:38:33 -94.752414 0.399205 BFGS: 50 11:38:33 -94.772145 0.551854 BFGS: 51 11:38:33 -94.800612 0.539530 BFGS: 52 11:38:33 -94.824977 0.467827 BFGS: 53 11:38:33 -94.860749 0.528645 BFGS: 54 11:38:34 -94.899719 0.575011 BFGS: 55 11:38:34 -94.942622 0.625288 BFGS: 56 11:38:34 -94.989378 0.676360 BFGS: 57 11:38:34 -95.040018 0.727034 BFGS: 58 11:38:34 -95.094656 0.779347 BFGS: 59 11:38:34 -95.153274 0.833894 BFGS: 60 11:38:34 -95.215759 0.887439 BFGS: 61 11:38:34 -95.282312 0.942494 BFGS: 62 11:38:34 -95.352856 0.998300 BFGS: 63 11:38:34 -95.427443 1.054974 BFGS: 64 11:38:34 -95.506152 1.113852 BFGS: 65 11:38:34 -95.588860 1.172070 BFGS: 66 11:38:34 -95.675823 1.231194 BFGS: 67 11:38:34 -95.766979 1.291164 BFGS: 68 11:38:34 -95.862332 1.351913 BFGS: 69 11:38:34 -95.962018 1.414939 BFGS: 70 11:38:34 -96.065903 1.477387 BFGS: 71 11:38:34 -96.174317 1.540851 BFGS: 72 11:38:35 -96.287176 1.605156 BFGS: 73 11:38:35 -96.404560 1.670394 BFGS: 74 11:38:35 -96.526548 1.736596 BFGS: 75 11:38:35 -96.653307 1.805215 BFGS: 76 11:38:35 -96.784711 1.873419 BFGS: 77 11:38:35 -96.921178 1.942792 BFGS: 78 11:38:35 -97.062664 2.013174 BFGS: 79 11:38:35 -97.209312 2.084668 BFGS: 80 11:38:35 -97.361313 2.158747 BFGS: 81 11:38:35 -97.518626 2.232588 BFGS: 82 11:38:36 -97.681765 2.307770 BFGS: 83 11:38:36 -97.850769 2.384146 BFGS: 84 11:38:36 -98.025939 2.463132 BFGS: 85 11:38:36 -98.207476 2.541898 BFGS: 86 11:38:36 -98.395793 2.622731 BFGS: 87 11:38:36 -98.591212 2.704848 BFGS: 88 11:38:36 -98.794116 2.788251 BFGS: 89 11:38:36 -99.004953 2.873126 BFGS: 90 11:38:36 -99.224268 2.959497 BFGS: 91 11:38:36 -99.452732 3.049532 BFGS: 92 11:38:36 -99.690909 3.138732 BFGS: 93 11:38:36 -99.939800 3.229091 BFGS: 94 11:38:36 -100.200223 3.320658 BFGS: 95 11:38:36 -100.473158 3.414223 BFGS: 96 11:38:36 -100.759598 3.506577 BFGS: 97 11:38:37 -101.060397 3.598529 BFGS: 98 11:38:37 -101.376131 3.688600 BFGS: 99 11:38:37 -101.706739 3.774887 BFGS: 100 11:38:37 -102.051299 3.858550 BFGS: 101 11:38:37 -102.407552 3.932572 BFGS: 102 11:38:37 -102.770381 3.990669 BFGS: 103 11:38:37 -103.132587 4.032820 BFGS: 104 11:38:37 -103.488424 4.058379 BFGS: 105 11:38:37 -103.851506 4.081649 BFGS: 106 11:38:37 -104.287344 4.127283 BFGS: 107 11:38:37 -104.744585 4.177442 BFGS: 108 11:38:38 -105.218373 4.230463 BFGS: 109 11:38:38 -105.682191 4.265010 BFGS: 110 11:38:38 -106.125452 4.271025 BFGS: 111 11:38:38 -106.529380 4.234492 BFGS: 112 11:38:38 -106.888028 4.160779 BFGS: 113 11:38:38 -107.207029 4.056148 BFGS: 114 11:38:38 -107.495835 3.935588 BFGS: 115 11:38:38 -107.764048 3.818587 BFGS: 116 11:38:38 -108.018669 3.697487 BFGS: 117 11:38:38 -108.264032 3.582820 BFGS: 118 11:38:38 -108.503521 3.476114 BFGS: 119 11:38:38 -108.739260 3.372637 BFGS: 120 11:38:38 -108.972953 3.272586 BFGS: 121 11:38:38 -109.205820 3.176445 BFGS: 122 11:38:38 -109.438749 3.082432 BFGS: 123 11:38:39 -109.672326 2.991190 BFGS: 124 11:38:39 -109.906883 2.903362 BFGS: 125 11:38:39 -110.142642 2.811331 BFGS: 126 11:38:39 -110.379517 2.719973 BFGS: 127 11:38:39 -110.617391 2.836811 BFGS: 128 11:38:39 -110.856082 2.986389 BFGS: 129 11:38:39 -111.095542 3.137411 BFGS: 130 11:38:39 -111.335612 3.289690 BFGS: 131 11:38:39 -111.576237 3.443530 BFGS: 132 11:38:39 -111.817374 3.598729 BFGS: 133 11:38:39 -112.059058 3.755275 BFGS: 134 11:38:39 -112.301390 3.913859 BFGS: 135 11:38:39 -112.544223 4.073014 BFGS: 136 11:38:39 -112.787675 4.233246 BFGS: 137 11:38:39 -113.031505 4.389925 BFGS: 138 11:38:39 -113.274878 4.546117 BFGS: 139 11:38:40 -113.514583 4.672095 BFGS: 140 11:38:40 -113.749884 4.819278 BFGS: 141 11:38:40 -113.981352 4.960339 BFGS: 142 11:38:40 -114.208757 5.095436 BFGS: 143 11:38:40 -114.432502 5.226814 BFGS: 144 11:38:40 -114.653097 5.363397 BFGS: 145 11:38:40 -114.870779 5.484401 BFGS: 146 11:38:40 -115.086353 5.628120 BFGS: 147 11:38:40 -115.299775 5.730494 BFGS: 148 11:38:40 -115.512393 5.894900 BFGS: 149 11:38:40 -115.723439 5.964542 BFGS: 150 11:38:40 -115.934367 6.167279 BFGS: 151 11:38:40 -116.143731 6.206267 BFGS: 152 11:38:40 -116.354127 6.413667 BFGS: 153 11:38:40 -116.563505 6.564248 BFGS: 154 11:38:40 -116.774115 6.729416 BFGS: 155 11:38:40 -116.984767 6.919655 BFGS: 156 11:38:41 -117.196335 7.091542 BFGS: 157 11:38:41 -117.408657 7.280262 BFGS: 158 11:38:41 -117.622312 7.458281 BFGS: 159 11:38:41 -117.837065 7.645581 BFGS: 160 11:38:41 -118.053368 7.826287 BFGS: 161 11:38:41 -118.271217 8.017711 BFGS: 162 11:38:41 -118.490919 8.200384 BFGS: 163 11:38:41 -118.712638 8.397740 BFGS: 164 11:38:41 -118.936322 8.581203 BFGS: 165 11:38:41 -119.162473 8.786791 BFGS: 166 11:38:41 -119.390845 8.966668 BFGS: 167 11:38:41 -119.621827 9.186982 BFGS: 168 11:38:41 -119.854797 9.360054 BFGS: 169 11:38:41 -120.090217 9.589629 BFGS: 170 11:38:41 -120.327085 9.766426 BFGS: 171 11:38:41 -120.565812 9.990200 BFGS: 172 11:38:41 -120.805822 10.179535 BFGS: 173 11:38:41 -121.045947 10.391793 BFGS: 174 11:38:41 -121.285502 10.584326 BFGS: 175 11:38:42 -121.523992 10.780679 BFGS: 176 11:38:42 -121.761643 10.961308 BFGS: 177 11:38:42 -122.000307 11.130928 BFGS: 178 11:38:42 -122.240605 11.297362 BFGS: 179 11:38:42 -122.481562 11.452967 BFGS: 180 11:38:42 -122.724268 11.614584 BFGS: 181 11:38:42 -122.969489 11.755145 BFGS: 182 11:38:42 -123.217022 11.928026 BFGS: 183 11:38:42 -123.466717 12.058819 BFGS: 184 11:38:42 -123.718737 12.219858 BFGS: 185 11:38:42 -123.973668 12.354885 BFGS: 186 11:38:42 -124.231214 12.516870 BFGS: 187 11:38:42 -124.491995 12.662295 BFGS: 188 11:38:42 -124.755897 12.828718 BFGS: 189 11:38:42 -125.023365 12.990156 BFGS: 190 11:38:42 -125.294293 13.165085 BFGS: 191 11:38:42 -125.568860 13.347429 BFGS: 192 11:38:42 -125.847498 13.534502 BFGS: 193 11:38:43 -126.130180 13.741692 BFGS: 194 11:38:43 -126.417625 13.946396 BFGS: 195 11:38:43 -126.709754 14.179353 BFGS: 196 11:38:43 -127.007103 14.403889 BFGS: 197 11:38:43 -127.309619 14.646333 BFGS: 198 11:38:43 -127.617955 14.893679 BFGS: 199 11:38:43 -127.931170 15.149209 BFGS: 200 11:38:43 -128.250019 15.403418 BFGS: 201 11:38:43 -128.574098 15.664222 BFGS: 202 11:38:44 -128.902931 16.103236 BFGS: 203 11:38:44 -129.236395 16.644375 BFGS: 204 11:38:44 -129.573735 17.186826 BFGS: 205 11:38:44 -129.915106 17.731018 BFGS: 206 11:38:44 -130.259721 18.276286 BFGS: 207 11:38:44 -130.609773 18.827002 BFGS: 208 11:38:44 -130.965676 19.384269 BFGS: 209 11:38:45 -131.329243 19.949684 BFGS: 210 11:38:45 -131.700371 20.522106 BFGS: 211 11:38:45 -132.080046 21.102882 BFGS: 212 11:38:45 -132.469959 21.686456 BFGS: 213 11:38:45 -132.869368 22.273687 BFGS: 214 11:38:45 -133.281701 22.868106 BFGS: 215 11:38:46 -133.705316 23.456152 BFGS: 216 11:38:46 -134.144478 24.048574 BFGS: 217 11:38:46 -134.595901 24.643400 BFGS: 218 11:38:46 -135.066677 25.232345 BFGS: 219 11:38:46 -135.551000 25.819875 BFGS: 220 11:38:46 -136.057679 26.399568 BFGS: 221 11:38:47 -136.577992 26.971688 BFGS: 222 11:38:47 -137.122595 27.535035 BFGS: 223 11:38:47 -137.683669 28.096584 BFGS: 224 11:38:47 -138.269699 28.648659 BFGS: 225 11:38:47 -138.879498 29.184119 BFGS: 226 11:38:47 -139.515339 29.711714 BFGS: 227 11:38:47 -140.178252 30.223589 BFGS: 228 11:38:47 -140.868642 30.721523 BFGS: 229 11:38:47 -141.585862 31.210322 BFGS: 230 11:38:47 -142.331539 31.685220 BFGS: 231 11:38:47 -143.103892 32.141966 BFGS: 232 11:38:47 -143.906510 32.590598 BFGS: 233 11:38:47 -144.736954 33.028155 BFGS: 234 11:38:48 -145.599422 33.455475 BFGS: 235 11:38:48 -146.491110 33.871160 BFGS: 236 11:38:48 -147.415740 34.272196 BFGS: 237 11:38:48 -148.370212 34.663345 BFGS: 238 11:38:48 -149.357847 35.050781 BFGS: 239 11:38:48 -150.379034 35.433627 BFGS: 240 11:38:48 -151.439197 35.799991 BFGS: 241 11:38:48 -152.541518 36.161774 BFGS: 242 11:38:48 -153.695639 36.518877 BFGS: 243 11:38:48 -154.912281 36.864707 BFGS: 244 11:38:48 -156.210133 37.211125 BFGS: 245 11:38:48 -157.558139 37.531002 BFGS: 246 11:38:49 -158.919710 37.795405 BFGS: 247 11:38:49 -160.309186 37.983987 BFGS: 248 11:38:49 -161.712036 38.054058 BFGS: 249 11:38:49 -163.091123 38.015683 BFGS: 250 11:38:49 -164.457229 37.834407 BFGS: 251 11:38:49 -165.811901 37.590058 BFGS: 252 11:38:49 -167.156755 37.229750 BFGS: 253 11:38:49 -168.493829 36.855329 BFGS: 254 11:38:49 -169.821866 36.404932 BFGS: 255 11:38:49 -171.151078 35.953939 BFGS: 256 11:38:49 -172.479283 35.477349 BFGS: 257 11:38:49 -173.826460 34.998169 BFGS: 258 11:38:49 -175.197917 34.517844 BFGS: 259 11:38:49 -176.614657 34.044314 BFGS: 260 11:38:49 -178.089474 33.591000 BFGS: 261 11:38:49 -179.646615 33.183368 BFGS: 262 11:38:50 -181.314913 32.842433 BFGS: 263 11:38:50 -183.142109 32.484445 BFGS: 264 11:38:50 -185.099437 32.157991 BFGS: 265 11:38:50 -187.090904 31.816115 BFGS: 266 11:38:50 -189.030920 31.563484 BFGS: 267 11:38:50 -191.069271 31.235811 BFGS: 268 11:38:50 -193.101595 30.941089 BFGS: 269 11:38:50 -195.115098 30.623421 BFGS: 270 11:38:50 -196.911939 30.457842 BFGS: 271 11:38:50 -198.974661 30.253771 BFGS: 272 11:38:50 -201.048928 30.062922 BFGS: 273 11:38:50 -203.126612 29.881207 BFGS: 274 11:38:50 -205.216605 29.701321 BFGS: 275 11:38:50 -207.309945 29.533064 BFGS: 276 11:38:50 -209.414687 29.359967 BFGS: 277 11:38:50 -211.523498 29.182355 BFGS: 278 11:38:51 -213.646015 28.995612 BFGS: 279 11:38:51 -215.768434 28.783204 BFGS: 280 11:38:51 -217.904850 28.537486 BFGS: 281 11:38:51 -220.049865 28.262083 BFGS: 282 11:38:51 -222.203969 27.928387 BFGS: 283 11:38:51 -224.365590 27.540183 BFGS: 284 11:38:51 -226.528658 27.089213 BFGS: 285 11:38:51 -228.690668 26.557371 BFGS: 286 11:38:51 -230.846241 25.932742 BFGS: 287 11:38:51 -232.989967 25.209230 BFGS: 288 11:38:51 -235.116730 24.377055 BFGS: 289 11:38:51 -237.221903 23.425774 BFGS: 290 11:38:51 -239.302366 22.343377 BFGS: 291 11:38:51 -241.353098 21.129716 BFGS: 292 11:38:51 -243.370852 19.783071 BFGS: 293 11:38:51 -245.349682 18.297018 BFGS: 294 11:38:51 -247.143254 16.778722 BFGS: 295 11:38:51 -248.699308 15.314417 BFGS: 296 11:38:52 -250.067123 13.897976 BFGS: 297 11:38:52 -251.286914 12.540632 BFGS: 298 11:38:52 -252.389108 11.237137 BFGS: 299 11:38:52 -253.399465 9.992582 BFGS: 300 11:38:52 -254.337889 8.811736 BFGS: 301 11:38:52 -255.222372 7.700528 BFGS: 302 11:38:52 -256.026623 6.707249 BFGS: 303 11:38:53 -256.754080 5.847517 BFGS: 304 11:38:53 -257.423652 5.109105 BFGS: 305 11:38:53 -258.048763 4.595812 BFGS: 306 11:38:53 -258.639616 4.335504 BFGS: 307 11:38:53 -259.201144 4.136727 BFGS: 308 11:38:53 -259.735155 3.994901 BFGS: 309 11:38:53 -260.240887 3.850422 BFGS: 310 11:38:53 -260.715495 3.697002 BFGS: 311 11:38:53 -261.155112 3.526594 BFGS: 312 11:38:53 -261.556557 3.330070 BFGS: 313 11:38:53 -261.918472 3.218055 BFGS: 314 11:38:53 -262.213019 3.277987 BFGS: 315 11:38:53 -262.440592 3.266844 BFGS: 316 11:38:53 -262.644936 3.190242 BFGS: 317 11:38:53 -262.844411 3.104367 BFGS: 318 11:38:53 -263.044278 3.240870 BFGS: 319 11:38:53 -263.245379 3.534978 BFGS: 320 11:38:53 -263.447235 3.794351 BFGS: 321 11:38:53 -263.649024 3.993477 BFGS: 322 11:38:53 -263.849954 4.109855 BFGS: 323 11:38:54 -264.049473 4.391600 BFGS: 324 11:38:54 -264.247411 4.597314 BFGS: 325 11:38:54 -264.444398 4.705606 BFGS: 326 11:38:54 -264.642225 4.717666 BFGS: 327 11:38:54 -264.843474 4.638377 BFGS: 328 11:38:54 -265.052808 4.474344 BFGS: 329 11:38:54 -265.275937 4.227663 BFGS: 330 11:38:54 -265.518171 3.886055 BFGS: 331 11:38:54 -265.723741 3.548744 BFGS: 332 11:38:54 -265.886747 3.267752 BFGS: 333 11:38:54 -266.009176 3.093063 BFGS: 334 11:38:54 -266.157546 2.856826 BFGS: 335 11:38:54 -266.267722 2.581741 BFGS: 336 11:38:54 -266.353428 2.238750 BFGS: 337 11:38:54 -266.436122 1.835078 BFGS: 338 11:38:54 -266.517386 1.809840 BFGS: 339 11:38:54 -266.591400 2.248190 BFGS: 340 11:38:55 -266.670318 2.417676 BFGS: 341 11:38:55 -266.746039 2.249475 BFGS: 342 11:38:55 -266.820876 2.428417 BFGS: 343 11:38:55 -266.899048 2.530744 BFGS: 344 11:38:55 -266.980817 2.532714 BFGS: 345 11:38:55 -267.071824 2.457731 BFGS: 346 11:38:55 -267.169051 2.463254 BFGS: 347 11:38:55 -267.275111 2.404307 BFGS: 348 11:38:55 -267.387560 2.291466 BFGS: 349 11:38:55 -267.504947 2.195334 BFGS: 350 11:38:55 -267.624632 2.133175 BFGS: 351 11:38:56 -267.745374 2.066198 BFGS: 352 11:38:56 -267.866361 1.999827 BFGS: 353 11:38:56 -267.986315 1.916205 BFGS: 354 11:38:56 -268.105162 1.816093 BFGS: 355 11:38:56 -268.222798 1.808040 BFGS: 356 11:38:56 -268.338272 1.789321 BFGS: 357 11:38:56 -268.451765 1.739589 BFGS: 358 11:38:56 -268.561362 1.647279 BFGS: 359 11:38:56 -268.661854 1.466538 BFGS: 360 11:38:56 -268.743043 1.491173 BFGS: 361 11:38:56 -268.814758 1.436675 BFGS: 362 11:38:56 -268.913170 1.590503 BFGS: 363 11:38:56 -268.983304 1.690685 BFGS: 364 11:38:56 -269.055807 1.567058 BFGS: 365 11:38:56 -269.088013 1.257092 BFGS: 366 11:38:56 -269.104445 1.069544 BFGS: 367 11:38:57 -269.118298 1.013172 BFGS: 368 11:38:57 -269.131058 1.166963 BFGS: 369 11:38:57 -269.144833 1.227013 BFGS: 370 11:38:57 -269.157882 1.168068 BFGS: 371 11:38:57 -269.170329 1.174620 BFGS: 372 11:38:57 -269.184206 1.200199 BFGS: 373 11:38:57 -269.203803 1.167882 BFGS: 374 11:38:57 -269.225896 1.062990 BFGS: 375 11:38:57 -269.245680 0.994116 BFGS: 376 11:38:57 -269.262829 0.899293 BFGS: 377 11:38:57 -269.283221 0.839168 BFGS: 378 11:38:57 -269.310007 0.837797 BFGS: 379 11:38:57 -269.338435 0.893158 BFGS: 380 11:38:57 -269.360122 0.966316 BFGS: 381 11:38:57 -269.373849 0.997339 BFGS: 382 11:38:57 -269.387931 0.978180 BFGS: 383 11:38:58 -269.411306 0.881450 BFGS: 384 11:38:58 -269.443596 0.787788 BFGS: 385 11:38:58 -269.478372 0.867764 BFGS: 386 11:38:58 -269.504722 0.673081 BFGS: 387 11:38:58 -269.520440 0.362515 BFGS: 388 11:38:58 -269.526487 0.284337 BFGS: 389 11:38:58 -269.528986 0.258793 BFGS: 390 11:38:58 -269.530020 0.224656 BFGS: 391 11:38:58 -269.530983 0.160328 BFGS: 392 11:38:58 -269.532324 0.160194 BFGS: 393 11:38:58 -269.533746 0.131520 BFGS: 394 11:38:58 -269.534633 0.072462 BFGS: 395 11:38:58 -269.535059 0.062235 BFGS: 396 11:38:58 -269.535288 0.049840 BFGS: 397 11:38:58 -269.535425 0.029809 BFGS: 398 11:38:58 -269.535492 0.027239 BFGS: 399 11:38:58 -269.535519 0.025597 BFGS: 400 11:38:58 -269.535530 0.021338 BFGS: 401 11:38:58 -269.535534 0.017817 BFGS: 402 11:38:58 -269.535537 0.015229 BFGS: 403 11:38:58 -269.535540 0.011843 BFGS: 404 11:38:59 -269.535544 0.008938 BFGS: 405 11:38:59 -269.535547 0.005069 BFGS: 406 11:38:59 -269.535548 0.001831 BFGS: 407 11:38:59 -269.535548 0.000927 BFGS: 408 11:38:59 -269.535548 0.000695 BFGS: 409 11:38:59 -269.535548 0.000340 BFGS: 410 11:38:59 -269.535548 0.000201 BFGS: 411 11:38:59 -269.535548 0.000130 BFGS: 412 11:38:59 -269.535548 0.000119 BFGS: 413 11:38:59 -269.535548 0.000103 BFGS: 414 11:38:59 -269.535548 0.000071 BFGS: 415 11:38:59 -269.535548 0.000050 BFGS: 416 11:38:59 -269.535548 0.000023 BFGS: 417 11:38:59 -269.535548 0.000007 BFGS: 418 11:38:59 -269.535548 0.000003 BFGS: 419 11:38:59 -269.535548 0.000001 BFGS: 420 11:38:59 -269.535548 0.000001 BFGS: 421 11:38:59 -269.535548 0.000001 BFGS: 422 11:38:59 -269.535548 0.000000 BFGS: 423 11:38:59 -269.535548 0.000000 BFGS: 424 11:39:00 -269.535548 0.000000 BFGS: 425 11:39:00 -269.535548 0.000000 BFGS: 426 11:39:00 -269.535548 0.000000 BFGS: 427 11:39:00 -269.535548 0.000000 BFGS: 428 11:39:00 -269.535548 0.000000 BFGS: 429 11:39:00 -269.535548 0.000000 BFGS: 430 11:39:00 -269.535548 0.000000 BFGS: 431 11:39:00 -269.535548 0.000000 BFGS: 432 11:39:00 -269.535548 0.000000 BFGS: 433 11:39:00 -269.535548 0.000000 BFGS: 434 11:39:00 -269.535548 0.000000 BFGS: 435 11:39:00 -269.535548 0.000000 BFGS: 436 11:39:00 -269.535548 0.000000 BFGS: 437 11:39:00 -269.535548 0.000000 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