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 10:48:39 -69.734149 3.266849 BFGS: 1 10:48:39 -70.177657 3.243744 BFGS: 2 10:48:39 -70.649653 3.217344 BFGS: 3 10:48:39 -71.117967 3.189043 BFGS: 4 10:48:39 -71.582181 3.158670 BFGS: 5 10:48:39 -72.041873 3.126053 BFGS: 6 10:48:39 -72.496608 3.091025 BFGS: 7 10:48:39 -72.945947 3.053422 BFGS: 8 10:48:39 -73.390967 3.026134 BFGS: 9 10:48:39 -73.831873 2.983086 BFGS: 10 10:48:39 -74.266227 2.941395 BFGS: 11 10:48:39 -74.693160 2.892546 BFGS: 12 10:48:39 -75.112299 2.840196 BFGS: 13 10:48:39 -75.523140 2.784255 BFGS: 14 10:48:39 -75.925153 2.724614 BFGS: 15 10:48:39 -76.317781 2.661149 BFGS: 16 10:48:40 -76.700444 2.593725 BFGS: 17 10:48:40 -77.072538 2.522198 BFGS: 18 10:48:40 -77.433434 2.446417 BFGS: 19 10:48:40 -77.782514 2.367051 BFGS: 20 10:48:40 -78.119098 2.282296 BFGS: 21 10:48:40 -78.442454 2.192803 BFGS: 22 10:48:40 -78.751855 2.098399 BFGS: 23 10:48:40 -79.046548 1.998910 BFGS: 24 10:48:40 -79.325757 1.894161 BFGS: 25 10:48:40 -79.588713 1.786264 BFGS: 26 10:48:40 -79.834992 1.671468 BFGS: 27 10:48:40 -80.063356 1.550295 BFGS: 28 10:48:40 -80.272867 1.422926 BFGS: 29 10:48:40 -80.462653 1.289389 BFGS: 30 10:48:40 -80.631812 1.149597 BFGS: 31 10:48:40 -80.779428 1.003455 BFGS: 32 10:48:40 -80.904583 0.850956 BFGS: 33 10:48:40 -81.006443 0.692321 BFGS: 34 10:48:40 -81.084105 0.527153 BFGS: 35 10:48:40 -81.136768 0.356227 BFGS: 36 10:48:40 -81.163906 0.180925 BFGS: 37 10:48:40 -81.168070 0.078510 BFGS: 38 10:48:40 -81.168244 0.081366 BFGS: 39 10:48:40 -81.174563 0.236683 BFGS: 40 10:48:40 -81.185734 0.197981 BFGS: 41 10:48:40 -81.197297 0.185371 BFGS: 42 10:48:40 -81.205935 0.219395 BFGS: 43 10:48:40 -81.236159 0.274733 BFGS: 44 10:48:40 -81.265393 0.345908 BFGS: 45 10:48:40 -81.298303 0.413405 BFGS: 46 10:48:40 -81.335385 0.477349 BFGS: 47 10:48:40 -81.376753 0.542450 BFGS: 48 10:48:40 -81.422313 0.605355 BFGS: 49 10:48:40 -81.472197 0.668630 BFGS: 50 10:48:40 -81.526339 0.731914 BFGS: 51 10:48:40 -81.584773 0.795519 BFGS: 52 10:48:41 -81.647504 0.859459 BFGS: 53 10:48:41 -81.714596 0.923911 BFGS: 54 10:48:41 -81.786081 0.989251 BFGS: 55 10:48:41 -81.861801 1.054762 BFGS: 56 10:48:41 -81.941907 1.121054 BFGS: 57 10:48:41 -82.026387 1.188004 BFGS: 58 10:48:41 -82.115278 1.255691 BFGS: 59 10:48:41 -82.208606 1.324145 BFGS: 60 10:48:41 -82.306407 1.393406 BFGS: 61 10:48:41 -82.408721 1.463511 BFGS: 62 10:48:41 -82.515590 1.534497 BFGS: 63 10:48:41 -82.627064 1.606403 BFGS: 64 10:48:41 -82.743199 1.679267 BFGS: 65 10:48:41 -82.864293 1.758117 BFGS: 66 10:48:41 -82.990063 1.835804 BFGS: 67 10:48:41 -83.120875 1.912275 BFGS: 68 10:48:41 -83.256749 1.989571 BFGS: 69 10:48:42 -83.397660 2.067859 BFGS: 70 10:48:42 -83.543743 2.147366 BFGS: 71 10:48:42 -83.695114 2.228159 BFGS: 72 10:48:42 -83.851910 2.310305 BFGS: 73 10:48:42 -84.014281 2.393866 BFGS: 74 10:48:42 -84.182398 2.478909 BFGS: 75 10:48:42 -84.356455 2.565509 BFGS: 76 10:48:42 -84.536670 2.653744 BFGS: 77 10:48:42 -84.723305 2.744528 BFGS: 78 10:48:42 -84.916645 2.836283 BFGS: 79 10:48:42 -85.116982 2.929951 BFGS: 80 10:48:42 -85.324709 3.025666 BFGS: 81 10:48:43 -85.540258 3.123547 BFGS: 82 10:48:43 -85.764129 3.223730 BFGS: 83 10:48:43 -85.996909 3.326371 BFGS: 84 10:48:43 -86.239285 3.431640 BFGS: 85 10:48:43 -86.492066 3.539729 BFGS: 86 10:48:43 -86.756213 3.650851 BFGS: 87 10:48:43 -87.033041 3.769557 BFGS: 88 10:48:43 -87.324491 3.887659 BFGS: 89 10:48:43 -87.630995 4.013471 BFGS: 90 10:48:43 -87.955836 4.139512 BFGS: 91 10:48:43 -88.300003 4.269726 BFGS: 92 10:48:43 -88.666855 4.405373 BFGS: 93 10:48:43 -89.060169 4.546500 BFGS: 94 10:48:43 -89.484301 4.694621 BFGS: 95 10:48:43 -89.945295 4.857483 BFGS: 96 10:48:43 -90.452512 5.041374 BFGS: 97 10:48:43 -90.815007 5.202362 BFGS: 98 10:48:43 -91.321082 5.313362 BFGS: 99 10:48:43 -91.859909 5.406197 BFGS: 100 10:48:43 -92.443154 5.490407 BFGS: 101 10:48:43 -93.073849 5.560308 BFGS: 102 10:48:43 -93.752804 5.609002 BFGS: 103 10:48:43 -94.473987 5.641844 BFGS: 104 10:48:43 -95.186157 5.648690 BFGS: 105 10:48:43 -95.903984 5.595367 BFGS: 106 10:48:43 -96.620303 5.489351 BFGS: 107 10:48:43 -97.322297 5.311864 BFGS: 108 10:48:43 -97.997737 5.046899 BFGS: 109 10:48:43 -98.636133 4.704941 BFGS: 110 10:48:44 -99.232351 4.291609 BFGS: 111 10:48:44 -99.788081 3.817941 BFGS: 112 10:48:44 -100.310898 3.297738 BFGS: 113 10:48:44 -100.811688 2.744455 BFGS: 114 10:48:44 -101.301956 2.169482 BFGS: 115 10:48:44 -101.791861 2.399380 BFGS: 116 10:48:44 -102.289405 2.718434 BFGS: 117 10:48:44 -102.800031 3.031467 BFGS: 118 10:48:44 -103.326723 3.340016 BFGS: 119 10:48:44 -103.870333 3.645468 BFGS: 120 10:48:44 -104.430037 3.948963 BFGS: 121 10:48:44 -105.003842 4.251472 BFGS: 122 10:48:44 -105.588994 4.554157 BFGS: 123 10:48:44 -106.182503 4.857382 BFGS: 124 10:48:44 -106.781439 5.162536 BFGS: 125 10:48:44 -107.383197 5.470470 BFGS: 126 10:48:44 -107.985708 5.782230 BFGS: 127 10:48:44 -108.587213 6.098847 BFGS: 128 10:48:44 -109.186712 6.420586 BFGS: 129 10:48:44 -109.783199 6.747849 BFGS: 130 10:48:44 -110.376434 7.285058 BFGS: 131 10:48:45 -110.966322 7.911184 BFGS: 132 10:48:45 -111.550576 8.557660 BFGS: 133 10:48:45 -112.131117 9.234396 BFGS: 134 10:48:45 -112.708228 9.928849 BFGS: 135 10:48:45 -113.282385 10.638391 BFGS: 136 10:48:45 -113.850732 11.375903 BFGS: 137 10:48:45 -114.416702 12.134691 BFGS: 138 10:48:45 -114.980376 12.924006 BFGS: 139 10:48:45 -115.542136 13.747750 BFGS: 140 10:48:45 -116.104263 14.586075 BFGS: 141 10:48:45 -116.664568 15.474001 BFGS: 142 10:48:45 -117.227885 16.364894 BFGS: 143 10:48:45 -117.790865 17.321219 BFGS: 144 10:48:45 -118.359747 18.297806 BFGS: 145 10:48:46 -118.934023 19.327038 BFGS: 146 10:48:46 -119.518525 20.388533 BFGS: 147 10:48:46 -120.114132 21.499908 BFGS: 148 10:48:46 -120.725538 22.654120 BFGS: 149 10:48:46 -121.354894 23.865597 BFGS: 150 10:48:46 -122.008654 25.125966 BFGS: 151 10:48:46 -122.672350 26.406772 BFGS: 152 10:48:46 -123.303387 27.599371 BFGS: 153 10:48:46 -123.922003 28.727773 BFGS: 154 10:48:46 -124.526842 29.755084 BFGS: 155 10:48:46 -125.134885 30.712556 BFGS: 156 10:48:46 -125.742274 31.559234 BFGS: 157 10:48:46 -126.364666 32.324941 BFGS: 158 10:48:47 -126.992611 33.000310 BFGS: 159 10:48:47 -127.652558 33.608126 BFGS: 160 10:48:47 -128.324626 34.090442 BFGS: 161 10:48:47 -129.037830 34.532485 BFGS: 162 10:48:47 -129.767508 34.866098 BFGS: 163 10:48:47 -130.546975 35.134522 BFGS: 164 10:48:47 -131.351491 35.310089 BFGS: 165 10:48:47 -132.209117 35.406211 BFGS: 166 10:48:47 -133.099206 35.432923 BFGS: 167 10:48:48 -134.042162 35.388644 BFGS: 168 10:48:48 -135.026371 35.269604 BFGS: 169 10:48:48 -136.064828 35.070200 BFGS: 170 10:48:48 -137.145526 34.821663 BFGS: 171 10:48:48 -138.282888 34.501820 BFGS: 172 10:48:48 -139.458823 34.141775 BFGS: 173 10:48:48 -140.691003 33.726493 BFGS: 174 10:48:48 -141.954933 33.283542 BFGS: 175 10:48:48 -143.270546 32.802961 BFGS: 176 10:48:48 -144.612032 32.306911 BFGS: 177 10:48:49 -145.996342 31.789388 BFGS: 178 10:48:49 -147.402631 31.263381 BFGS: 179 10:48:49 -148.839477 30.734519 BFGS: 180 10:48:49 -150.295748 30.205147 BFGS: 181 10:48:49 -151.775662 29.675044 BFGS: 182 10:48:49 -153.272006 29.154730 BFGS: 183 10:48:49 -154.790988 28.632089 BFGS: 184 10:48:49 -156.330269 28.103038 BFGS: 185 10:48:49 -157.891606 27.575291 BFGS: 186 10:48:49 -159.477351 27.029808 BFGS: 187 10:48:49 -161.087253 26.478741 BFGS: 188 10:48:49 -162.728408 25.901056 BFGS: 189 10:48:49 -164.401586 25.295045 BFGS: 190 10:48:49 -166.115399 24.652073 BFGS: 191 10:48:49 -167.876642 23.954247 BFGS: 192 10:48:50 -169.689749 23.192109 BFGS: 193 10:48:50 -171.563375 22.343105 BFGS: 194 10:48:50 -173.485426 21.417074 BFGS: 195 10:48:50 -175.482664 20.365990 BFGS: 196 10:48:50 -177.542606 19.192997 BFGS: 197 10:48:50 -179.682087 17.848353 BFGS: 198 10:48:50 -181.898705 16.311401 BFGS: 199 10:48:50 -184.204641 14.511534 BFGS: 200 10:48:51 -186.263732 12.670933 BFGS: 201 10:48:51 -187.752328 11.136843 BFGS: 202 10:48:51 -188.874340 9.827915 BFGS: 203 10:48:51 -189.746689 8.681331 BFGS: 204 10:48:51 -190.443235 7.668018 BFGS: 205 10:48:51 -191.008191 6.769147 BFGS: 206 10:48:51 -191.471285 5.965010 BFGS: 207 10:48:51 -191.854332 5.246049 BFGS: 208 10:48:51 -192.173523 4.602892 BFGS: 209 10:48:51 -192.441647 4.031439 BFGS: 210 10:48:51 -192.668791 3.522504 BFGS: 211 10:48:51 -192.863636 3.071540 BFGS: 212 10:48:52 -193.032882 2.666838 BFGS: 213 10:48:52 -193.182156 2.303939 BFGS: 214 10:48:52 -193.316021 1.986243 BFGS: 215 10:48:52 -193.438001 1.701820 BFGS: 216 10:48:52 -193.551019 1.451722 BFGS: 217 10:48:52 -193.657267 1.232497 BFGS: 218 10:48:52 -193.758567 1.317113 BFGS: 219 10:48:52 -193.856087 1.394659 BFGS: 220 10:48:52 -193.950853 1.457139 BFGS: 221 10:48:52 -194.043553 1.506464 BFGS: 222 10:48:52 -194.134681 1.544094 BFGS: 223 10:48:52 -194.224582 1.571300 BFGS: 224 10:48:53 -194.313529 1.589246 BFGS: 225 10:48:53 -194.401608 1.598581 BFGS: 226 10:48:53 -194.489029 1.599984 BFGS: 227 10:48:53 -194.575747 1.597604 BFGS: 228 10:48:53 -194.661944 1.589458 BFGS: 229 10:48:53 -194.747520 1.577239 BFGS: 230 10:48:53 -194.832619 1.561266 BFGS: 231 10:48:53 -194.917365 1.543269 BFGS: 232 10:48:53 -195.001710 1.522920 BFGS: 233 10:48:53 -195.085791 1.501207 BFGS: 234 10:48:53 -195.169703 1.478971 BFGS: 235 10:48:53 -195.253933 1.456613 BFGS: 236 10:48:53 -195.338669 1.431772 BFGS: 237 10:48:53 -195.424333 1.404507 BFGS: 238 10:48:53 -195.511285 1.374504 BFGS: 239 10:48:53 -195.599812 1.341943 BFGS: 240 10:48:53 -195.690199 1.307257 BFGS: 241 10:48:53 -195.782731 1.270477 BFGS: 242 10:48:53 -195.877674 1.231836 BFGS: 243 10:48:53 -195.975290 1.191611 BFGS: 244 10:48:53 -196.075829 1.150102 BFGS: 245 10:48:54 -196.179536 1.107622 BFGS: 246 10:48:54 -196.287097 1.088015 BFGS: 247 10:48:54 -196.397900 1.099900 BFGS: 248 10:48:54 -196.512999 1.117247 BFGS: 249 10:48:54 -196.632442 1.133679 BFGS: 250 10:48:54 -196.756239 1.151985 BFGS: 251 10:48:54 -196.884706 1.171726 BFGS: 252 10:48:54 -197.017962 1.205608 BFGS: 253 10:48:54 -197.156351 1.284022 BFGS: 254 10:48:54 -197.300006 1.363581 BFGS: 255 10:48:54 -197.449181 1.444793 BFGS: 256 10:48:54 -197.604093 1.527622 BFGS: 257 10:48:54 -197.765061 1.617936 BFGS: 258 10:48:54 -197.932004 1.701773 BFGS: 259 10:48:54 -198.105497 1.787999 BFGS: 260 10:48:54 -198.285545 1.875310 BFGS: 261 10:48:54 -198.472371 1.963967 BFGS: 262 10:48:54 -198.666308 2.057658 BFGS: 263 10:48:54 -198.867298 2.148020 BFGS: 264 10:48:54 -199.076796 2.240655 BFGS: 265 10:48:54 -199.295916 2.337645 BFGS: 266 10:48:54 -199.521963 2.431359 BFGS: 267 10:48:54 -199.756081 2.526738 BFGS: 268 10:48:54 -199.998451 2.626221 BFGS: 269 10:48:54 -200.249128 2.722012 BFGS: 270 10:48:54 -200.509092 2.815524 BFGS: 271 10:48:55 -200.779423 2.916787 BFGS: 272 10:48:55 -201.057817 3.014587 BFGS: 273 10:48:55 -201.346970 3.113880 BFGS: 274 10:48:55 -201.646140 3.216036 BFGS: 275 10:48:55 -201.954238 3.318217 BFGS: 276 10:48:55 -202.272193 3.420269 BFGS: 277 10:48:55 -202.600032 3.523471 BFGS: 278 10:48:55 -202.938110 3.626563 BFGS: 279 10:48:55 -203.286557 3.730882 BFGS: 280 10:48:55 -203.645664 3.835120 BFGS: 281 10:48:55 -204.015596 3.940691 BFGS: 282 10:48:55 -204.396652 4.052981 BFGS: 283 10:48:55 -204.788407 4.158765 BFGS: 284 10:48:55 -205.192444 4.265315 BFGS: 285 10:48:55 -205.609013 4.373433 BFGS: 286 10:48:55 -206.048233 4.493338 BFGS: 287 10:48:55 -206.493348 4.611988 BFGS: 288 10:48:55 -206.952729 4.723373 BFGS: 289 10:48:55 -207.423660 4.838219 BFGS: 290 10:48:55 -207.908970 4.950350 BFGS: 291 10:48:55 -208.405916 5.064026 BFGS: 292 10:48:55 -208.920223 5.177965 BFGS: 293 10:48:55 -209.444626 5.299779 BFGS: 294 10:48:56 -209.986488 5.408590 BFGS: 295 10:48:56 -210.537497 5.543520 BFGS: 296 10:48:56 -211.111856 5.618451 BFGS: 297 10:48:56 -211.683067 5.652301 BFGS: 298 10:48:56 -212.286237 5.790873 BFGS: 299 10:48:56 -212.899527 5.906796 BFGS: 300 10:48:56 -213.532119 6.052592 BFGS: 301 10:48:56 -214.175070 6.169375 BFGS: 302 10:48:56 -214.840616 6.298279 BFGS: 303 10:48:56 -215.516604 6.419432 BFGS: 304 10:48:56 -216.217631 6.561309 BFGS: 305 10:48:56 -216.923192 6.680026 BFGS: 306 10:48:56 -217.664901 6.819442 BFGS: 307 10:48:56 -218.394543 6.929457 BFGS: 308 10:48:56 -219.222416 7.142803 BFGS: 309 10:48:56 -220.009818 7.303240 BFGS: 310 10:48:56 -220.808408 7.403468 BFGS: 311 10:48:56 -221.612546 7.597097 BFGS: 312 10:48:56 -222.422895 7.771113 BFGS: 313 10:48:56 -223.320989 7.761225 BFGS: 314 10:48:56 -224.183191 7.847819 BFGS: 315 10:48:56 -224.954397 7.870401 BFGS: 316 10:48:56 -225.917998 8.063571 BFGS: 317 10:48:56 -226.879626 8.252709 BFGS: 318 10:48:57 -227.840363 8.448448 BFGS: 319 10:48:57 -228.786523 8.649002 BFGS: 320 10:48:57 -229.702114 8.852102 BFGS: 321 10:48:57 -230.562753 9.064627 BFGS: 322 10:48:57 -231.308469 9.276719 BFGS: 323 10:48:57 -231.904310 9.431148 BFGS: 324 10:48:57 -232.690952 9.330196 BFGS: 325 10:48:57 -233.513714 9.307611 BFGS: 326 10:48:57 -234.342992 9.291842 BFGS: 327 10:48:57 -235.173634 9.277328 BFGS: 328 10:48:57 -236.004635 9.263670 BFGS: 329 10:48:57 -236.835452 9.251004 BFGS: 330 10:48:57 -237.665579 9.239168 BFGS: 331 10:48:57 -238.494781 9.241477 BFGS: 332 10:48:57 -239.322687 9.229643 BFGS: 333 10:48:57 -240.147623 9.217988 BFGS: 334 10:48:57 -240.971050 9.209358 BFGS: 335 10:48:57 -241.792133 9.211695 BFGS: 336 10:48:57 -242.607515 9.315604 BFGS: 337 10:48:57 -243.420876 9.473889 BFGS: 338 10:48:57 -244.232175 9.642938 BFGS: 339 10:48:57 -245.041139 9.794840 BFGS: 340 10:48:57 -245.847381 9.943906 BFGS: 341 10:48:58 -246.650531 10.093089 BFGS: 342 10:48:58 -247.451784 10.238441 BFGS: 343 10:48:58 -248.250066 10.383346 BFGS: 344 10:48:58 -249.047976 10.525346 BFGS: 345 10:48:58 -249.843842 10.665800 BFGS: 346 10:48:58 -250.638110 10.806059 BFGS: 347 10:48:58 -251.423142 10.957174 BFGS: 348 10:48:58 -252.210165 11.099703 BFGS: 349 10:48:58 -252.996105 11.236823 BFGS: 350 10:48:58 -253.780252 11.371886 BFGS: 351 10:48:58 -254.563741 11.534308 BFGS: 352 10:48:58 -255.355897 11.664674 BFGS: 353 10:48:58 -256.141381 11.792331 BFGS: 354 10:48:58 -256.926246 11.920808 BFGS: 355 10:48:58 -257.709469 12.044416 BFGS: 356 10:48:58 -258.491752 12.166029 BFGS: 357 10:48:58 -259.273455 12.288381 BFGS: 358 10:48:58 -260.056162 12.407485 BFGS: 359 10:48:58 -260.841785 12.523585 BFGS: 360 10:48:58 -261.625958 12.636680 BFGS: 361 10:48:58 -262.409770 12.752952 BFGS: 362 10:48:59 -263.194263 12.860544 BFGS: 363 10:48:59 -263.977503 12.965814 BFGS: 364 10:48:59 -264.760064 13.068411 BFGS: 365 10:48:59 -265.541813 13.169222 BFGS: 366 10:48:59 -266.323293 13.266810 BFGS: 367 10:48:59 -267.104412 13.361594 BFGS: 368 10:48:59 -267.884680 13.453963 BFGS: 369 10:48:59 -268.664733 13.543575 BFGS: 370 10:48:59 -269.443987 13.630325 BFGS: 371 10:48:59 -270.222485 13.714228 BFGS: 372 10:48:59 -271.000034 13.795922 BFGS: 373 10:48:59 -271.776595 13.876717 BFGS: 374 10:48:59 -272.552300 13.951745 BFGS: 375 10:48:59 -273.326634 14.024557 BFGS: 376 10:48:59 -274.099794 14.094006 BFGS: 377 10:48:59 -274.872518 14.189963 BFGS: 378 10:48:59 -275.647482 14.250510 BFGS: 379 10:48:59 -276.417909 14.310311 BFGS: 380 10:48:59 -277.187301 14.367700 BFGS: 381 10:48:59 -277.954306 14.424951 BFGS: 382 10:48:59 -278.720207 14.475373 BFGS: 383 10:49:00 -279.481745 14.524287 BFGS: 384 10:49:00 -280.242585 14.570369 BFGS: 385 10:49:00 -280.999163 14.613877 BFGS: 386 10:49:00 -281.753925 14.654459 BFGS: 387 10:49:00 -282.505247 14.690531 BFGS: 388 10:49:00 -283.254306 14.725513 BFGS: 389 10:49:00 -284.000012 14.757635 BFGS: 390 10:49:00 -284.744044 14.785344 BFGS: 391 10:49:00 -285.483527 14.839269 BFGS: 392 10:49:00 -286.221852 14.961838 BFGS: 393 10:49:00 -286.956081 15.077156 BFGS: 394 10:49:00 -287.687730 15.188688 BFGS: 395 10:49:00 -288.415997 15.297635 BFGS: 396 10:49:00 -289.140070 15.398643 BFGS: 397 10:49:00 -289.863842 15.493187 BFGS: 398 10:49:00 -290.582061 15.595035 BFGS: 399 10:49:00 -291.298903 15.682837 BFGS: 400 10:49:00 -292.011019 15.777109 BFGS: 401 10:49:00 -292.723224 15.842272 BFGS: 402 10:49:01 -293.429864 15.938272 BFGS: 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-347.320917 1.504809 BFGS: 551 10:49:08 -347.335702 1.364171 BFGS: 552 10:49:08 -347.347932 1.219345 BFGS: 553 10:49:08 -347.357652 1.070010 BFGS: 554 10:49:08 -347.364904 0.912852 BFGS: 555 10:49:08 -347.369733 0.744505 BFGS: 556 10:49:09 -347.372210 0.550065 BFGS: 557 10:49:09 -347.372887 0.486448 BFGS: 558 10:49:09 -347.374508 0.315260 BFGS: 559 10:49:09 -347.375330 0.223608 BFGS: 560 10:49:09 -347.375589 0.208239 BFGS: 561 10:49:09 -347.375609 0.218614 BFGS: 562 10:49:09 -347.375611 0.218761 BFGS: 563 10:49:09 -347.375613 0.220755 BFGS: 564 10:49:09 -347.375619 0.222964 BFGS: 565 10:49:09 -347.375629 0.223839 BFGS: 566 10:49:09 -347.375651 0.222994 BFGS: 567 10:49:09 -347.375705 0.224112 BFGS: 568 10:49:09 -347.375844 0.234824 BFGS: 569 10:49:10 -347.376203 0.252245 BFGS: 570 10:49:10 -347.377143 0.280956 BFGS: 571 10:49:10 -347.379639 0.354880 BFGS: 572 10:49:10 -347.383638 0.492498 BFGS: 573 10:49:10 -347.388052 0.586971 BFGS: 574 10:49:10 -347.392842 0.660458 BFGS: 575 10:49:10 -347.397916 0.722753 BFGS: 576 10:49:10 -347.403199 0.778823 BFGS: 577 10:49:10 -347.408632 0.831516 BFGS: 578 10:49:10 -347.414168 0.882615 BFGS: 579 10:49:10 -347.419768 0.933248 BFGS: 580 10:49:10 -347.425408 0.984035 BFGS: 581 10:49:10 -347.431079 1.035287 BFGS: 582 10:49:10 -347.436781 1.089382 BFGS: 583 10:49:10 -347.442916 1.142841 BFGS: 584 10:49:10 -347.448891 1.196374 BFGS: 585 10:49:10 -347.454858 1.250315 BFGS: 586 10:49:10 -347.460854 1.305058 BFGS: 587 10:49:10 -347.466878 1.360650 BFGS: 588 10:49:10 -347.472979 1.417130 BFGS: 589 10:49:10 -347.479674 1.478794 BFGS: 590 10:49:10 -347.486377 1.537661 BFGS: 591 10:49:11 -347.492933 1.597057 BFGS: 592 10:49:11 -347.499462 1.657230 BFGS: 593 10:49:11 -347.505998 1.718388 BFGS: 594 10:49:11 -347.512554 1.780537 BFGS: 595 10:49:11 -347.519134 1.843707 BFGS: 596 10:49:11 -347.525746 1.912016 BFGS: 597 10:49:11 -347.532897 1.977387 BFGS: 598 10:49:11 -347.539940 2.043894 BFGS: 599 10:49:11 -347.547017 2.111251 BFGS: 600 10:49:11 -347.554422 2.183756 BFGS: 601 10:49:11 -347.561957 2.253397 BFGS: 602 10:49:11 -347.569441 2.324012 BFGS: 603 10:49:11 -347.576912 2.395724 BFGS: 604 10:49:11 -347.584392 2.468608 BFGS: 605 10:49:12 -347.591941 2.542683 BFGS: 606 10:49:12 -347.600364 2.623883 BFGS: 607 10:49:12 -347.608715 2.702751 BFGS: 608 10:49:12 -347.617055 2.782428 BFGS: 609 10:49:12 -347.625398 2.863279 BFGS: 610 10:49:12 -347.633845 2.945203 BFGS: 611 10:49:12 -347.642728 3.032873 BFGS: 612 10:49:12 -347.652013 3.115240 BFGS: 613 10:49:12 -347.661310 3.200335 BFGS: 614 10:49:12 -347.670648 3.287126 BFGS: 615 10:49:12 -347.680043 3.375318 BFGS: 616 10:49:12 -347.689510 3.464815 BFGS: 617 10:49:12 -347.699063 3.555602 BFGS: 618 10:49:12 -347.708726 3.647692 BFGS: 619 10:49:12 -347.719734 3.743351 BFGS: 620 10:49:12 -347.730812 3.835624 BFGS: 621 10:49:12 -347.742027 3.932468 BFGS: 622 10:49:13 -347.753397 4.029998 BFGS: 623 10:49:13 -347.764948 4.129287 BFGS: 624 10:49:13 -347.776700 4.229877 BFGS: 625 10:49:13 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700 10:49:16 -352.585926 2.030168 BFGS: 701 10:49:16 -352.683845 1.988003 BFGS: 702 10:49:17 -352.778291 1.921870 BFGS: 703 10:49:17 -352.868682 1.833367 BFGS: 704 10:49:17 -352.954297 1.725605 BFGS: 705 10:49:17 -353.034399 1.597311 BFGS: 706 10:49:17 -353.108017 1.449488 BFGS: 707 10:49:17 -353.174269 1.282987 BFGS: 708 10:49:17 -353.232604 1.098562 BFGS: 709 10:49:17 -353.281728 0.910234 BFGS: 710 10:49:17 -353.321276 0.699578 BFGS: 711 10:49:17 -353.349649 0.466122 BFGS: 712 10:49:17 -353.365783 0.207814 BFGS: 713 10:49:17 -353.368969 0.038397 BFGS: 714 10:49:17 -353.369002 0.024999 BFGS: 715 10:49:17 -353.369020 0.008369 BFGS: 716 10:49:17 -353.369021 0.003154 BFGS: 717 10:49:17 -353.369021 0.000680 BFGS: 718 10:49:17 -353.369021 0.000241 BFGS: 719 10:49:17 -353.369021 0.000128 BFGS: 720 10:49:17 -353.369021 0.000056 BFGS: 721 10:49:18 -353.369021 0.000011 BFGS: 722 10:49:18 -353.369021 0.000002 BFGS: 723 10:49:18 -353.369021 0.000001 BFGS: 724 10:49:18 -353.369021 0.000000 BFGS: 725 10:49:18 -353.369021 0.000000 BFGS: 726 10:49:18 -353.369021 0.000000 BFGS: 727 10:49:18 -353.369021 0.000000 BFGS: 728 10:49:18 -353.369021 0.000000 Minimization converged after 728 steps. Maximum force component: 6.062637377114308e-09 eV/Angstrom Maximum stress component: 2.3025840379980634e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.52992971e-29 3.73728370e-29 9.54455581e-02] [6.66666667e-01 3.33333333e-01 4.28778891e-01] [3.33333333e-01 6.66666667e-01 7.62112225e-01] [6.72245765e-17 1.59920977e-28 4.67063785e-01] [6.66666667e-01 3.33333333e-01 8.00397119e-01] [3.33333333e-01 6.66666667e-01 1.33730452e-01] [1.04758053e-16 3.44177754e-28 9.28779347e-01] [6.66666667e-01 3.33333333e-01 2.62112681e-01] [3.33333333e-01 6.66666667e-01 5.95446014e-01] [8.67257818e-17 2.08592578e-28 6.33732264e-01] [6.66666667e-01 3.33333333e-01 9.67065597e-01] [3.33333333e-01 6.66666667e-01 3.00398930e-01] [1.16935596e-16 2.93767881e-28 9.09091238e-03] [6.66666667e-01 3.33333333e-01 3.42424246e-01] [3.33333333e-01 6.66666667e-01 6.75757579e-01] [5.99157068e-17 9.47357960e-29 3.86753285e-01] [6.66666667e-01 3.33333333e-01 7.20086619e-01] [3.33333333e-01 6.66666667e-01 5.34199519e-02] [9.74495507e-17 2.71170352e-28 8.42424040e-01] [6.66666667e-01 3.33333333e-01 1.75757374e-01] [3.33333333e-01 6.66666667e-01 5.09090707e-01] [7.94100560e-17 1.93817271e-28 5.53420356e-01] [6.66666667e-01 3.33333333e-01 8.86753690e-01] [3.33333333e-01 6.66666667e-01 2.20087023e-01]] cellpar = Cell([[2.0961009122905887, 1.034669594295749e-16, -8.258229212331106e-15], [-1.0480504561452944, 1.8152766389393413, -4.866737863832196e-16], [-5.923368889862416e-14, 2.5633794905414162e-14, 43.737812633661335]]) forces = [[ 6.73762672e-24 -2.91574764e-24 -4.97504623e-09] [ 6.73761496e-24 -2.91574764e-24 -4.97504623e-09] [ 6.73763260e-24 -2.91574764e-24 -4.97504623e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-5.76005232e-24 2.49270310e-24 4.25318926e-09] [-6.91827720e-24 2.99393050e-24 5.10842014e-09] [-6.91828308e-24 2.99393559e-24 5.10842014e-09] [-6.91828308e-24 2.99393559e-24 5.10842014e-09] [ 8.21056421e-24 -3.55317678e-24 -6.06263738e-09] [ 8.21056127e-24 -3.55317678e-24 -6.06263738e-09] [ 8.21056127e-24 -3.55317678e-24 -6.06263738e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [ 1.60880946e-24 -6.96223594e-25 -1.18793558e-09] [-4.97530703e-26 2.15323637e-26 3.67353778e-11] [-4.97547698e-26 2.15323637e-26 3.67353778e-11] [-4.97549535e-26 2.15323637e-26 3.67353778e-11] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-1.02554921e-24 4.43813625e-25 7.57259595e-10] [-2.80339784e-24 1.21318820e-24 2.07001381e-09] [-2.80339784e-24 1.21318947e-24 2.07001381e-09] [-2.80339784e-24 1.21318820e-24 2.07001381e-09]] stress = [ 2.30258404e-10 2.30258404e-10 7.92843044e-11 1.08288323e-25 5.52082358e-25 -7.41174477e-26] energy per atom = -14.723709220654923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0