element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR8_160_4a_4a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7976769', '9.8112999', '0.062491528', '0.47913576', '0.89585527', '0.64590344', '0.99999348', '0.41663279', '0.83335544', '0.58334184'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06249153] [0. 0. 0.47913576] [0. 0. 0.89585527] [0. 0. 0.64590344] [0. 0. 0.99999348] [0. 0. 0.41663279] [0. 0. 0.83335544] [0. 0. 0.58334184]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 37.2601]] ========================================= Step Time Energy fmax BFGS: 0 12:22:11 -69.734149 3.266849 BFGS: 1 12:22:12 -70.177657 3.243744 BFGS: 2 12:22:12 -70.649653 3.217344 BFGS: 3 12:22:12 -71.117967 3.189043 BFGS: 4 12:22:12 -71.582181 3.158670 BFGS: 5 12:22:12 -72.041873 3.126053 BFGS: 6 12:22:12 -72.496608 3.091025 BFGS: 7 12:22:12 -72.945947 3.053422 BFGS: 8 12:22:12 -73.390967 3.026134 BFGS: 9 12:22:12 -73.831873 2.983086 BFGS: 10 12:22:12 -74.266227 2.941395 BFGS: 11 12:22:12 -74.693160 2.892546 BFGS: 12 12:22:12 -75.112299 2.840196 BFGS: 13 12:22:12 -75.523140 2.784255 BFGS: 14 12:22:12 -75.925153 2.724614 BFGS: 15 12:22:12 -76.317781 2.661149 BFGS: 16 12:22:12 -76.700444 2.593725 BFGS: 17 12:22:12 -77.072538 2.522198 BFGS: 18 12:22:13 -77.433434 2.446417 BFGS: 19 12:22:13 -77.782514 2.367051 BFGS: 20 12:22:13 -78.119098 2.282296 BFGS: 21 12:22:13 -78.442454 2.192803 BFGS: 22 12:22:13 -78.751855 2.098399 BFGS: 23 12:22:13 -79.046548 1.998910 BFGS: 24 12:22:13 -79.325757 1.894161 BFGS: 25 12:22:13 -79.588713 1.786264 BFGS: 26 12:22:13 -79.834992 1.671468 BFGS: 27 12:22:13 -80.063356 1.550295 BFGS: 28 12:22:13 -80.272867 1.422926 BFGS: 29 12:22:13 -80.462653 1.289389 BFGS: 30 12:22:14 -80.631812 1.149597 BFGS: 31 12:22:14 -80.779428 1.003455 BFGS: 32 12:22:14 -80.904583 0.850956 BFGS: 33 12:22:14 -81.006443 0.692321 BFGS: 34 12:22:14 -81.084105 0.527153 BFGS: 35 12:22:14 -81.136768 0.356227 BFGS: 36 12:22:14 -81.163906 0.180925 BFGS: 37 12:22:14 -81.168070 0.078510 BFGS: 38 12:22:14 -81.168244 0.081366 BFGS: 39 12:22:14 -81.174563 0.236683 BFGS: 40 12:22:14 -81.185734 0.197981 BFGS: 41 12:22:14 -81.197297 0.185371 BFGS: 42 12:22:14 -81.205935 0.219395 BFGS: 43 12:22:14 -81.236159 0.274733 BFGS: 44 12:22:14 -81.265393 0.345908 BFGS: 45 12:22:14 -81.298303 0.413405 BFGS: 46 12:22:14 -81.335385 0.477349 BFGS: 47 12:22:15 -81.376753 0.542450 BFGS: 48 12:22:15 -81.422313 0.605355 BFGS: 49 12:22:15 -81.472197 0.668630 BFGS: 50 12:22:15 -81.526339 0.731914 BFGS: 51 12:22:15 -81.584773 0.795519 BFGS: 52 12:22:15 -81.647504 0.859459 BFGS: 53 12:22:15 -81.714596 0.923911 BFGS: 54 12:22:15 -81.786081 0.989251 BFGS: 55 12:22:15 -81.861801 1.054762 BFGS: 56 12:22:15 -81.941907 1.121054 BFGS: 57 12:22:15 -82.026387 1.188004 BFGS: 58 12:22:15 -82.115278 1.255691 BFGS: 59 12:22:15 -82.208606 1.324145 BFGS: 60 12:22:15 -82.306407 1.393406 BFGS: 61 12:22:15 -82.408721 1.463511 BFGS: 62 12:22:15 -82.515590 1.534497 BFGS: 63 12:22:15 -82.627064 1.606403 BFGS: 64 12:22:15 -82.743199 1.679267 BFGS: 65 12:22:16 -82.864293 1.758117 BFGS: 66 12:22:16 -82.990063 1.835804 BFGS: 67 12:22:16 -83.120875 1.912275 BFGS: 68 12:22:16 -83.256749 1.989571 BFGS: 69 12:22:16 -83.397660 2.067859 BFGS: 70 12:22:16 -83.543743 2.147366 BFGS: 71 12:22:16 -83.695114 2.228159 BFGS: 72 12:22:16 -83.851910 2.310305 BFGS: 73 12:22:16 -84.014281 2.393866 BFGS: 74 12:22:16 -84.182398 2.478909 BFGS: 75 12:22:16 -84.356455 2.565509 BFGS: 76 12:22:16 -84.536670 2.653744 BFGS: 77 12:22:16 -84.723305 2.744528 BFGS: 78 12:22:16 -84.916645 2.836283 BFGS: 79 12:22:16 -85.116982 2.929951 BFGS: 80 12:22:16 -85.324709 3.025666 BFGS: 81 12:22:16 -85.540258 3.123547 BFGS: 82 12:22:16 -85.764129 3.223730 BFGS: 83 12:22:16 -85.996909 3.326371 BFGS: 84 12:22:16 -86.239285 3.431640 BFGS: 85 12:22:16 -86.492066 3.539729 BFGS: 86 12:22:16 -86.756213 3.650851 BFGS: 87 12:22:17 -87.033041 3.769557 BFGS: 88 12:22:17 -87.324491 3.887659 BFGS: 89 12:22:17 -87.630995 4.013471 BFGS: 90 12:22:17 -87.955836 4.139512 BFGS: 91 12:22:17 -88.300003 4.269726 BFGS: 92 12:22:17 -88.666855 4.405373 BFGS: 93 12:22:17 -89.060169 4.546500 BFGS: 94 12:22:17 -89.484301 4.694621 BFGS: 95 12:22:17 -89.945295 4.857483 BFGS: 96 12:22:17 -90.452512 5.041374 BFGS: 97 12:22:17 -90.815007 5.202362 BFGS: 98 12:22:17 -91.321082 5.313362 BFGS: 99 12:22:17 -91.859909 5.406197 BFGS: 100 12:22:17 -92.443154 5.490407 BFGS: 101 12:22:17 -93.073849 5.560308 BFGS: 102 12:22:17 -93.752804 5.609002 BFGS: 103 12:22:17 -94.473987 5.641844 BFGS: 104 12:22:17 -95.186157 5.648690 BFGS: 105 12:22:17 -95.903984 5.595367 BFGS: 106 12:22:17 -96.620303 5.489351 BFGS: 107 12:22:17 -97.322297 5.311864 BFGS: 108 12:22:17 -97.997737 5.046899 BFGS: 109 12:22:17 -98.636133 4.704941 BFGS: 110 12:22:17 -99.232351 4.291609 BFGS: 111 12:22:17 -99.788081 3.817941 BFGS: 112 12:22:17 -100.310898 3.297738 BFGS: 113 12:22:17 -100.811688 2.744455 BFGS: 114 12:22:17 -101.301956 2.169482 BFGS: 115 12:22:17 -101.791861 2.399380 BFGS: 116 12:22:17 -102.289405 2.718434 BFGS: 117 12:22:17 -102.800031 3.031467 BFGS: 118 12:22:17 -103.326723 3.340016 BFGS: 119 12:22:17 -103.870333 3.645468 BFGS: 120 12:22:17 -104.430037 3.948963 BFGS: 121 12:22:18 -105.003842 4.251472 BFGS: 122 12:22:18 -105.588994 4.554157 BFGS: 123 12:22:18 -106.182503 4.857382 BFGS: 124 12:22:18 -106.781439 5.162536 BFGS: 125 12:22:18 -107.383197 5.470470 BFGS: 126 12:22:18 -107.985708 5.782230 BFGS: 127 12:22:18 -108.587213 6.098847 BFGS: 128 12:22:18 -109.186712 6.420586 BFGS: 129 12:22:18 -109.783199 6.747849 BFGS: 130 12:22:18 -110.376434 7.285058 BFGS: 131 12:22:18 -110.966322 7.911184 BFGS: 132 12:22:18 -111.550577 8.557660 BFGS: 133 12:22:18 -112.131117 9.234396 BFGS: 134 12:22:18 -112.708228 9.928849 BFGS: 135 12:22:18 -113.282385 10.638391 BFGS: 136 12:22:18 -113.850732 11.375903 BFGS: 137 12:22:18 -114.416702 12.134691 BFGS: 138 12:22:18 -114.980376 12.924006 BFGS: 139 12:22:18 -115.542136 13.747751 BFGS: 140 12:22:18 -116.104263 14.586075 BFGS: 141 12:22:18 -116.664568 15.474001 BFGS: 142 12:22:18 -117.227885 16.364894 BFGS: 143 12:22:18 -117.790865 17.321219 BFGS: 144 12:22:18 -118.359747 18.297806 BFGS: 145 12:22:18 -118.934023 19.327039 BFGS: 146 12:22:18 -119.518525 20.388534 BFGS: 147 12:22:18 -120.114132 21.499908 BFGS: 148 12:22:18 -120.725538 22.654120 BFGS: 149 12:22:18 -121.354894 23.865597 BFGS: 150 12:22:19 -122.008654 25.125966 BFGS: 151 12:22:19 -122.672350 26.406773 BFGS: 152 12:22:19 -123.303387 27.599371 BFGS: 153 12:22:19 -123.922003 28.727773 BFGS: 154 12:22:19 -124.526842 29.755084 BFGS: 155 12:22:19 -125.134885 30.712556 BFGS: 156 12:22:19 -125.742274 31.559234 BFGS: 157 12:22:19 -126.364666 32.324941 BFGS: 158 12:22:19 -126.992611 33.000310 BFGS: 159 12:22:19 -127.652558 33.608126 BFGS: 160 12:22:19 -128.324626 34.090442 BFGS: 161 12:22:19 -129.037830 34.532485 BFGS: 162 12:22:19 -129.767508 34.866098 BFGS: 163 12:22:19 -130.546975 35.134522 BFGS: 164 12:22:19 -131.351491 35.310089 BFGS: 165 12:22:19 -132.209117 35.406211 BFGS: 166 12:22:19 -133.099206 35.432922 BFGS: 167 12:22:19 -134.042162 35.388643 BFGS: 168 12:22:19 -135.026372 35.269604 BFGS: 169 12:22:19 -136.064829 35.070199 BFGS: 170 12:22:19 -137.145526 34.821662 BFGS: 171 12:22:19 -138.282888 34.501819 BFGS: 172 12:22:19 -139.458824 34.141775 BFGS: 173 12:22:19 -140.691003 33.726493 BFGS: 174 12:22:19 -141.954933 33.283542 BFGS: 175 12:22:19 -143.270546 32.802961 BFGS: 176 12:22:19 -144.612033 32.306911 BFGS: 177 12:22:19 -145.996343 31.789388 BFGS: 178 12:22:19 -147.402631 31.263381 BFGS: 179 12:22:19 -148.839478 30.734518 BFGS: 180 12:22:20 -150.295749 30.205147 BFGS: 181 12:22:20 -151.775662 29.675044 BFGS: 182 12:22:20 -153.272007 29.154730 BFGS: 183 12:22:20 -154.790989 28.632089 BFGS: 184 12:22:20 -156.330270 28.103037 BFGS: 185 12:22:20 -157.891606 27.575291 BFGS: 186 12:22:20 -159.477352 27.029807 BFGS: 187 12:22:20 -161.087253 26.478741 BFGS: 188 12:22:20 -162.728408 25.901056 BFGS: 189 12:22:20 -164.401586 25.295045 BFGS: 190 12:22:20 -166.115399 24.652073 BFGS: 191 12:22:20 -167.876642 23.954247 BFGS: 192 12:22:20 -169.689749 23.192108 BFGS: 193 12:22:20 -171.563375 22.343105 BFGS: 194 12:22:20 -173.485426 21.417073 BFGS: 195 12:22:20 -175.482665 20.365990 BFGS: 196 12:22:20 -177.542606 19.192997 BFGS: 197 12:22:20 -179.682087 17.848353 BFGS: 198 12:22:20 -181.898706 16.311400 BFGS: 199 12:22:20 -184.204642 14.511534 BFGS: 200 12:22:20 -186.263733 12.670933 BFGS: 201 12:22:20 -187.752328 11.136842 BFGS: 202 12:22:20 -188.874340 9.827915 BFGS: 203 12:22:20 -189.746689 8.681331 BFGS: 204 12:22:20 -190.443236 7.668018 BFGS: 205 12:22:21 -191.008191 6.769147 BFGS: 206 12:22:21 -191.471285 5.965010 BFGS: 207 12:22:21 -191.854332 5.246049 BFGS: 208 12:22:21 -192.173523 4.602892 BFGS: 209 12:22:21 -192.441647 4.031439 BFGS: 210 12:22:21 -192.668791 3.522504 BFGS: 211 12:22:21 -192.863636 3.071540 BFGS: 212 12:22:21 -193.032882 2.666838 BFGS: 213 12:22:21 -193.182156 2.303939 BFGS: 214 12:22:21 -193.316021 1.986243 BFGS: 215 12:22:21 -193.438001 1.701820 BFGS: 216 12:22:21 -193.551019 1.451722 BFGS: 217 12:22:21 -193.657267 1.232497 BFGS: 218 12:22:21 -193.758567 1.317113 BFGS: 219 12:22:21 -193.856087 1.394659 BFGS: 220 12:22:21 -193.950854 1.457139 BFGS: 221 12:22:21 -194.043553 1.506464 BFGS: 222 12:22:21 -194.134681 1.544094 BFGS: 223 12:22:21 -194.224582 1.571300 BFGS: 224 12:22:21 -194.313529 1.589246 BFGS: 225 12:22:21 -194.401608 1.598581 BFGS: 226 12:22:21 -194.489029 1.599984 BFGS: 227 12:22:21 -194.575747 1.597604 BFGS: 228 12:22:22 -194.661944 1.589458 BFGS: 229 12:22:22 -194.747520 1.577239 BFGS: 230 12:22:22 -194.832619 1.561266 BFGS: 231 12:22:22 -194.917365 1.543269 BFGS: 232 12:22:22 -195.001710 1.522920 BFGS: 233 12:22:22 -195.085791 1.501207 BFGS: 234 12:22:22 -195.169703 1.478971 BFGS: 235 12:22:22 -195.253933 1.456613 BFGS: 236 12:22:22 -195.338669 1.431772 BFGS: 237 12:22:22 -195.424333 1.404507 BFGS: 238 12:22:22 -195.511285 1.374504 BFGS: 239 12:22:22 -195.599812 1.341943 BFGS: 240 12:22:22 -195.690199 1.307257 BFGS: 241 12:22:22 -195.782731 1.270477 BFGS: 242 12:22:22 -195.877674 1.231836 BFGS: 243 12:22:22 -195.975290 1.191611 BFGS: 244 12:22:22 -196.075829 1.150102 BFGS: 245 12:22:22 -196.179536 1.107621 BFGS: 246 12:22:22 -196.287097 1.088015 BFGS: 247 12:22:22 -196.397900 1.099900 BFGS: 248 12:22:22 -196.512999 1.117247 BFGS: 249 12:22:22 -196.632442 1.133679 BFGS: 250 12:22:23 -196.756239 1.151985 BFGS: 251 12:22:23 -196.884706 1.171726 BFGS: 252 12:22:23 -197.017962 1.205608 BFGS: 253 12:22:23 -197.156351 1.284022 BFGS: 254 12:22:23 -197.300006 1.363581 BFGS: 255 12:22:23 -197.449181 1.444793 BFGS: 256 12:22:23 -197.604093 1.527622 BFGS: 257 12:22:23 -197.765061 1.617936 BFGS: 258 12:22:23 -197.932004 1.701773 BFGS: 259 12:22:23 -198.105497 1.787999 BFGS: 260 12:22:23 -198.285545 1.875310 BFGS: 261 12:22:23 -198.472371 1.963967 BFGS: 262 12:22:23 -198.666308 2.057658 BFGS: 263 12:22:23 -198.867298 2.148020 BFGS: 264 12:22:23 -199.076796 2.240655 BFGS: 265 12:22:23 -199.295916 2.337646 BFGS: 266 12:22:23 -199.521963 2.431359 BFGS: 267 12:22:23 -199.756081 2.526738 BFGS: 268 12:22:23 -199.998451 2.626221 BFGS: 269 12:22:23 -200.249128 2.722012 BFGS: 270 12:22:23 -200.509093 2.815524 BFGS: 271 12:22:23 -200.779423 2.916787 BFGS: 272 12:22:23 -201.057817 3.014587 BFGS: 273 12:22:23 -201.346971 3.113880 BFGS: 274 12:22:24 -201.646140 3.216036 BFGS: 275 12:22:24 -201.954238 3.318217 BFGS: 276 12:22:24 -202.272194 3.420269 BFGS: 277 12:22:24 -202.600032 3.523471 BFGS: 278 12:22:24 -202.938110 3.626563 BFGS: 279 12:22:24 -203.286557 3.730882 BFGS: 280 12:22:24 -203.645664 3.835120 BFGS: 281 12:22:24 -204.015596 3.940691 BFGS: 282 12:22:24 -204.396652 4.052981 BFGS: 283 12:22:24 -204.788407 4.158765 BFGS: 284 12:22:24 -205.192444 4.265315 BFGS: 285 12:22:24 -205.609013 4.373433 BFGS: 286 12:22:24 -206.048233 4.493338 BFGS: 287 12:22:24 -206.493348 4.611988 BFGS: 288 12:22:24 -206.952729 4.723373 BFGS: 289 12:22:24 -207.423660 4.838219 BFGS: 290 12:22:24 -207.908970 4.950350 BFGS: 291 12:22:24 -208.405916 5.064026 BFGS: 292 12:22:25 -208.920223 5.177966 BFGS: 293 12:22:25 -209.444626 5.299779 BFGS: 294 12:22:25 -209.986488 5.408590 BFGS: 295 12:22:25 -210.537497 5.543520 BFGS: 296 12:22:25 -211.111857 5.618451 BFGS: 297 12:22:25 -211.683068 5.652301 BFGS: 298 12:22:25 -212.286237 5.790874 BFGS: 299 12:22:25 -212.899527 5.906796 BFGS: 300 12:22:25 -213.532120 6.052592 BFGS: 301 12:22:25 -214.175070 6.169375 BFGS: 302 12:22:25 -214.840616 6.298279 BFGS: 303 12:22:25 -215.516604 6.419432 BFGS: 304 12:22:25 -216.217631 6.561309 BFGS: 305 12:22:25 -216.923192 6.680026 BFGS: 306 12:22:25 -217.664901 6.819442 BFGS: 307 12:22:25 -218.394543 6.929457 BFGS: 308 12:22:25 -219.222416 7.142804 BFGS: 309 12:22:25 -220.009817 7.303240 BFGS: 310 12:22:25 -220.808407 7.403469 BFGS: 311 12:22:25 -221.612548 7.597088 BFGS: 312 12:22:25 -222.422897 7.771109 BFGS: 313 12:22:26 -223.320973 7.760992 BFGS: 314 12:22:26 -224.183093 7.847593 BFGS: 315 12:22:26 -224.954324 7.870334 BFGS: 316 12:22:26 -225.918019 8.063544 BFGS: 317 12:22:26 -226.879713 8.252674 BFGS: 318 12:22:26 -227.840497 8.448525 BFGS: 319 12:22:26 -228.786240 8.649308 BFGS: 320 12:22:26 -229.700025 8.853055 BFGS: 321 12:22:26 -230.554629 9.066706 BFGS: 322 12:22:26 -231.284060 9.278463 BFGS: 323 12:22:26 -231.882043 9.398777 BFGS: 324 12:22:26 -232.539513 9.430968 BFGS: 325 12:22:26 -233.177660 9.783483 BFGS: 326 12:22:26 -233.770589 10.617116 BFGS: 327 12:22:26 -234.339094 11.458893 BFGS: 328 12:22:27 -234.869816 12.206063 BFGS: 329 12:22:27 -235.379273 12.966988 BFGS: 330 12:22:27 -235.858118 13.634666 BFGS: 331 12:22:27 -236.319547 14.313482 BFGS: 332 12:22:27 -236.757688 14.878042 BFGS: 333 12:22:27 -237.182387 15.485761 BFGS: 334 12:22:27 -237.589081 15.989020 BFGS: 335 12:22:27 -237.988369 16.535737 BFGS: 336 12:22:27 -238.373071 16.978265 BFGS: 337 12:22:27 -238.753749 17.476104 BFGS: 338 12:22:27 -239.122471 17.869099 BFGS: 339 12:22:27 -239.489607 18.328158 BFGS: 340 12:22:27 -239.846594 18.681624 BFGS: 341 12:22:27 -240.203665 19.108436 BFGS: 342 12:22:27 -240.551183 19.425959 BFGS: 343 12:22:27 -240.900499 19.828900 BFGS: 344 12:22:27 -241.241656 20.124013 BFGS: 345 12:22:28 -241.584285 20.496469 BFGS: 346 12:22:28 -241.920424 20.776998 BFGS: 347 12:22:28 -242.257812 21.119533 BFGS: 348 12:22:28 -242.590311 21.399556 BFGS: 349 12:22:28 -242.922429 21.714403 BFGS: 350 12:22:28 -243.251271 21.977150 BFGS: 351 12:22:28 -243.580166 22.276943 BFGS: 352 12:22:28 -243.904894 22.523522 BFGS: 353 12:22:28 -244.230055 22.801103 BFGS: 354 12:22:28 -244.552008 23.032936 BFGS: 355 12:22:28 -244.875061 23.290796 BFGS: 356 12:22:28 -245.192411 23.504584 BFGS: 357 12:22:28 -245.511070 23.739055 BFGS: 358 12:22:28 -245.826603 23.951621 BFGS: 359 12:22:28 -246.142741 24.166161 BFGS: 360 12:22:29 -246.456541 24.365084 BFGS: 361 12:22:29 -246.769914 24.558330 BFGS: 362 12:22:29 -247.081745 24.745966 BFGS: 363 12:22:29 -247.392792 24.926197 BFGS: 364 12:22:29 -247.702317 25.100410 BFGS: 365 12:22:29 -248.010739 25.266116 BFGS: 366 12:22:29 -248.317544 25.428269 BFGS: 367 12:22:29 -248.622914 25.584991 BFGS: 368 12:22:29 -248.925825 25.734103 BFGS: 369 12:22:29 -249.227679 25.870044 BFGS: 370 12:22:29 -249.531235 25.990659 BFGS: 371 12:22:29 -249.839205 26.099446 BFGS: 372 12:22:30 -250.159878 26.199901 BFGS: 373 12:22:30 -250.488395 26.246650 BFGS: 374 12:22:30 -250.832069 26.325146 BFGS: 375 12:22:30 -251.183711 26.355346 BFGS: 376 12:22:30 -251.556236 26.420921 BFGS: 377 12:22:30 -251.937908 26.410682 BFGS: 378 12:22:30 -252.351826 26.493616 BFGS: 379 12:22:30 -252.760316 26.331491 BFGS: 380 12:22:30 -253.152422 26.045801 BFGS: 381 12:22:30 -253.668341 26.174936 BFGS: 382 12:22:30 -254.195438 26.324583 BFGS: 383 12:22:30 -254.715544 26.436856 BFGS: 384 12:22:30 -255.239477 26.487480 BFGS: 385 12:22:30 -255.779862 26.476077 BFGS: 386 12:22:30 -256.341855 26.455623 BFGS: 387 12:22:30 -256.926450 26.415419 BFGS: 388 12:22:30 -257.534589 26.392510 BFGS: 389 12:22:31 -258.165275 26.347936 BFGS: 390 12:22:31 -258.819388 26.338627 BFGS: 391 12:22:31 -259.494783 26.288960 BFGS: 392 12:22:31 -260.193154 26.304278 BFGS: 393 12:22:31 -260.910888 26.236117 BFGS: 394 12:22:31 -261.652419 26.306182 BFGS: 395 12:22:31 -262.410361 26.146078 BFGS: 396 12:22:31 -263.207148 26.737447 BFGS: 397 12:22:31 -264.001926 27.088126 BFGS: 398 12:22:31 -264.826811 26.625736 BFGS: 399 12:22:31 -265.652993 26.255707 BFGS: 400 12:22:31 -266.505259 26.179877 BFGS: 401 12:22:31 -267.374327 26.146854 BFGS: 402 12:22:31 -268.265322 26.156654 BFGS: 403 12:22:31 -269.170994 26.165712 BFGS: 404 12:22:31 -270.091777 26.176717 BFGS: 405 12:22:31 -271.027234 26.192699 BFGS: 406 12:22:31 -271.976414 26.209503 BFGS: 407 12:22:31 -272.938770 26.226920 BFGS: 408 12:22:31 -273.913761 26.246146 BFGS: 409 12:22:31 -274.901171 26.265626 BFGS: 410 12:22:31 -275.899437 26.283419 BFGS: 411 12:22:32 -276.908040 26.300597 BFGS: 412 12:22:32 -277.926096 26.313048 BFGS: 413 12:22:32 -278.953355 26.328447 BFGS: 414 12:22:32 -279.987435 26.357457 BFGS: 415 12:22:32 -281.026599 26.365052 BFGS: 416 12:22:32 -282.072551 26.374103 BFGS: 417 12:22:32 -283.123816 26.380853 BFGS: 418 12:22:32 -284.179356 26.385571 BFGS: 419 12:22:32 -285.237998 26.386032 BFGS: 420 12:22:32 -286.299644 26.387377 BFGS: 421 12:22:32 -287.361560 26.384232 BFGS: 422 12:22:32 -288.422905 26.376922 BFGS: 423 12:22:32 -289.482518 26.365759 BFGS: 424 12:22:32 -290.540415 26.345579 BFGS: 425 12:22:32 -291.598081 26.312425 BFGS: 426 12:22:32 -292.657148 26.269665 BFGS: 427 12:22:32 -293.719864 26.207717 BFGS: 428 12:22:32 -294.789048 26.132189 BFGS: 429 12:22:33 -295.867594 26.038289 BFGS: 430 12:22:33 -296.958954 25.959975 BFGS: 431 12:22:33 -298.059503 25.835193 BFGS: 432 12:22:33 -299.176657 25.716611 BFGS: 433 12:22:33 -300.308032 25.553530 BFGS: 434 12:22:33 -301.460313 25.371463 BFGS: 435 12:22:33 -302.636569 25.166891 BFGS: 436 12:22:33 -303.840613 24.941067 BFGS: 437 12:22:33 -305.075305 24.692853 BFGS: 438 12:22:33 -306.345692 24.400775 BFGS: 439 12:22:34 -307.651380 24.087654 BFGS: 440 12:22:34 -308.996236 23.732631 BFGS: 441 12:22:34 -310.384307 23.340917 BFGS: 442 12:22:34 -311.818849 22.906184 BFGS: 443 12:22:34 -313.302556 22.426357 BFGS: 444 12:22:34 -314.837885 21.896357 BFGS: 445 12:22:34 -316.426434 21.313548 BFGS: 446 12:22:34 -318.068442 20.674795 BFGS: 447 12:22:34 -319.762301 19.985488 BFGS: 448 12:22:34 -321.503505 19.227947 BFGS: 449 12:22:34 -323.286547 18.412524 BFGS: 450 12:22:34 -325.101555 17.538583 BFGS: 451 12:22:34 -326.935175 16.610877 BFGS: 452 12:22:35 -328.770709 15.636847 BFGS: 453 12:22:35 -330.588650 14.647176 BFGS: 454 12:22:35 -332.370066 13.638323 BFGS: 455 12:22:35 -334.080082 12.576348 BFGS: 456 12:22:35 -335.698117 11.541649 BFGS: 457 12:22:35 -337.211589 10.515096 BFGS: 458 12:22:35 -338.605853 9.528935 BFGS: 459 12:22:35 -339.874465 8.599861 BFGS: 460 12:22:35 -341.017231 7.742289 BFGS: 461 12:22:35 -342.040363 6.967879 BFGS: 462 12:22:35 -342.954944 6.282604 BFGS: 463 12:22:35 -343.776961 5.702763 BFGS: 464 12:22:35 -344.518305 5.195592 BFGS: 465 12:22:35 -345.196870 4.773336 BFGS: 466 12:22:35 -345.827868 4.435618 BFGS: 467 12:22:35 -346.421576 4.131630 BFGS: 468 12:22:35 -346.989641 3.913513 BFGS: 469 12:22:35 -347.538597 4.027204 BFGS: 470 12:22:35 -348.070862 4.086353 BFGS: 471 12:22:35 -348.583834 4.036181 BFGS: 472 12:22:36 -349.066500 3.794462 BFGS: 473 12:22:36 -349.495940 3.228279 BFGS: 474 12:22:36 -349.826930 2.997344 BFGS: 475 12:22:36 -349.981971 2.696317 BFGS: 476 12:22:36 -350.053856 2.551621 BFGS: 477 12:22:36 -350.142622 2.092659 BFGS: 478 12:22:36 -350.156725 2.091982 BFGS: 479 12:22:36 -350.178388 2.070171 BFGS: 480 12:22:36 -350.182928 2.053729 BFGS: 481 12:22:36 -350.190021 2.020654 BFGS: 482 12:22:36 -350.197260 1.984473 BFGS: 483 12:22:36 -350.221211 1.844408 BFGS: 484 12:22:36 -350.244187 1.674467 BFGS: 485 12:22:36 -350.261562 1.531788 BFGS: 486 12:22:36 -350.265509 1.529941 BFGS: 487 12:22:36 -350.266249 1.552356 BFGS: 488 12:22:37 -350.267064 1.594481 BFGS: 489 12:22:37 -350.267641 1.615241 BFGS: 490 12:22:37 -350.269875 1.670058 BFGS: 491 12:22:37 -350.274054 1.733305 BFGS: 492 12:22:37 -350.285079 1.835805 BFGS: 493 12:22:37 -350.312669 2.001593 BFGS: 494 12:22:37 -350.386820 2.301467 BFGS: 495 12:22:37 -350.465607 2.489525 BFGS: 496 12:22:37 -350.550474 2.629770 BFGS: 497 12:22:37 -350.639711 2.743855 BFGS: 498 12:22:37 -350.731732 2.835272 BFGS: 499 12:22:37 -350.825761 2.912825 BFGS: 500 12:22:37 -350.919676 2.970578 BFGS: 501 12:22:37 -351.014292 3.020408 BFGS: 502 12:22:37 -351.109788 3.050996 BFGS: 503 12:22:37 -351.202795 3.145723 BFGS: 504 12:22:37 -351.295074 3.237245 BFGS: 505 12:22:37 -351.387205 3.316927 BFGS: 506 12:22:37 -351.479631 3.384490 BFGS: 507 12:22:38 -351.572749 3.439539 BFGS: 508 12:22:38 -351.666897 3.481610 BFGS: 509 12:22:38 -351.762377 3.510394 BFGS: 510 12:22:38 -351.858650 3.526438 BFGS: 511 12:22:38 -351.957226 3.526153 BFGS: 512 12:22:38 -352.057321 3.511104 BFGS: 513 12:22:38 -352.158932 3.479660 BFGS: 514 12:22:38 -352.261866 3.431152 BFGS: 515 12:22:38 -352.366102 3.364609 BFGS: 516 12:22:38 -352.470446 3.279945 BFGS: 517 12:22:38 -352.575050 3.173016 BFGS: 518 12:22:38 -352.679175 3.043916 BFGS: 519 12:22:38 -352.779422 2.897701 BFGS: 520 12:22:38 -352.881012 2.716454 BFGS: 521 12:22:38 -352.976104 2.519690 BFGS: 522 12:22:38 -353.068342 2.271977 BFGS: 523 12:22:38 -353.151542 2.011673 BFGS: 524 12:22:38 -353.227992 1.675098 BFGS: 525 12:22:39 -353.290857 1.321966 BFGS: 526 12:22:39 -353.339993 0.832800 BFGS: 527 12:22:39 -353.364044 0.295472 BFGS: 528 12:22:39 -353.366372 0.136462 BFGS: 529 12:22:39 -353.367913 0.070374 BFGS: 530 12:22:39 -353.368901 0.034409 BFGS: 531 12:22:39 -353.369016 0.012774 BFGS: 532 12:22:39 -353.369021 0.001558 BFGS: 533 12:22:39 -353.369021 0.000080 BFGS: 534 12:22:39 -353.369021 0.000009 BFGS: 535 12:22:39 -353.369021 0.000003 BFGS: 536 12:22:39 -353.369021 0.000000 BFGS: 537 12:22:39 -353.369021 0.000000 BFGS: 538 12:22:39 -353.369021 0.000000 BFGS: 539 12:22:40 -353.369021 0.000000 BFGS: 540 12:22:40 -353.369021 0.000000 Minimization converged after 540 steps. Maximum force component: 2.408332802805173e-09 eV/Angstrom Maximum stress component: 4.813387155997759e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.97413010e-30 5.43209839e-30 9.54455706e-02] [6.66666667e-01 3.33333333e-01 4.28778904e-01] [3.33333333e-01 6.66666667e-01 7.62112237e-01] [6.72245765e-17 8.25678956e-30 4.67063798e-01] [6.66666667e-01 3.33333333e-01 8.00397131e-01] [3.33333333e-01 6.66666667e-01 1.33730464e-01] [1.04758053e-16 0.00000000e+00 9.28779360e-01] [6.66666667e-01 3.33333333e-01 2.62112693e-01] [3.33333333e-01 6.66666667e-01 5.95446026e-01] [8.67257818e-17 2.52049365e-29 6.33732276e-01] [6.66666667e-01 3.33333333e-01 9.67065609e-01] [3.33333333e-01 6.66666667e-01 3.00398943e-01] [1.16935596e-16 5.21481446e-29 9.09092487e-03] [6.66666667e-01 3.33333333e-01 3.42424258e-01] [3.33333333e-01 6.66666667e-01 6.75757592e-01] [5.99157068e-17 2.17283936e-30 3.86753298e-01] [6.66666667e-01 3.33333333e-01 7.20086631e-01] [3.33333333e-01 6.66666667e-01 5.34199644e-02] [9.74495507e-17 2.86814795e-29 8.42424053e-01] [6.66666667e-01 3.33333333e-01 1.75757386e-01] [3.33333333e-01 6.66666667e-01 5.09090720e-01] [7.94100560e-17 3.04197510e-29 5.53420369e-01] [6.66666667e-01 3.33333333e-01 8.86753702e-01] [3.33333333e-01 6.66666667e-01 2.20087035e-01]] cellpar = Cell([[2.0961009122832257, 8.051597498760818e-17, -7.888885430867082e-15], [-1.0480504561416129, 1.8152766389330306, -1.6095759217524495e-15], [-3.7659500936410486e-14, 1.1898147088210094e-14, 43.73781263356633]]) forces = [[-1.35749862e-24 4.28885036e-25 1.57660818e-09] [-1.35749862e-24 4.28885036e-25 1.57660818e-09] [-1.35749862e-24 4.28885036e-25 1.57660818e-09] [ 2.07364306e-24 -6.55147027e-25 -2.40833280e-09] [ 2.07364306e-24 -6.55147027e-25 -2.40833280e-09] [ 2.07364306e-24 -6.55147027e-25 -2.40833280e-09] [-6.63410670e-25 2.09598044e-25 7.70486354e-10] [-6.63410670e-25 2.09598044e-25 7.70486354e-10] [-6.63410670e-25 2.09598044e-25 7.70486354e-10] [-8.01977613e-25 2.53376900e-25 9.31418253e-10] [-8.01977613e-25 2.53376900e-25 9.31418253e-10] [-8.01977613e-25 2.53376900e-25 9.31418253e-10] [ 1.01816343e-24 -3.21679504e-25 -1.18249523e-09] [ 1.01816350e-24 -3.21679504e-25 -1.18249523e-09] [ 1.01816350e-24 -3.21679504e-25 -1.18249523e-09] [ 6.91107745e-26 -2.18348661e-26 -8.02653787e-11] [ 6.91107745e-26 -2.18348661e-26 -8.02653787e-11] [ 6.91107745e-26 -2.18348661e-26 -8.02653787e-11] [-1.27146685e-24 4.01706574e-25 1.47668561e-09] [-1.27146685e-24 4.01706574e-25 1.47668561e-09] [-1.27146685e-24 4.01706574e-25 1.47668561e-09] [ 9.33446133e-25 -2.94913079e-25 -1.08410603e-09] [ 9.33446133e-25 -2.94913079e-25 -1.08410603e-09] [ 9.33446317e-25 -2.94913079e-25 -1.08410603e-09]] stress = [ 4.81338716e-11 4.81338716e-11 -3.33481428e-11 -1.26287443e-25 -6.47323174e-26 -2.21033589e-27] energy per atom = -14.723709220654788 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0