element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7980552', '12.268682', '0.050020637', '0.78332985', '0.51675717', '0.91663938', '0.31674397', '5.096073e-05', '0.73334058', '0.46670525', '0.86670716', '0.26665579'] Parameter values for parameter set 1: ['3.7977427', '12.272264', '0.050045448', '0.78331258', '0.51664371', '0.91668703', '0.64998602', '0.99998504', '0.73333719', '0.46659734', '0.86667125', '0.59996606'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 5.0020637e-02] [0.0000000e+00 0.0000000e+00 7.8332985e-01] [0.0000000e+00 0.0000000e+00 5.1675717e-01] [0.0000000e+00 0.0000000e+00 9.1663938e-01] [0.0000000e+00 0.0000000e+00 3.1674397e-01] [0.0000000e+00 0.0000000e+00 5.0960730e-05] [0.0000000e+00 0.0000000e+00 7.3334058e-01] [0.0000000e+00 0.0000000e+00 4.6670525e-01] [0.0000000e+00 0.0000000e+00 8.6670716e-01] [0.0000000e+00 0.0000000e+00 2.6665579e-01]] spacegroup = 160 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 46.5971]] ========================================= Step Time Energy fmax BFGS: 0 12:14:53 -87.087406 3.261965 BFGS: 1 12:14:53 -87.531465 3.242238 BFGS: 2 12:14:53 -88.005620 3.220438 BFGS: 3 12:14:53 -88.477081 3.197766 BFGS: 4 12:14:53 -88.945555 3.174062 BFGS: 5 12:14:53 -89.410751 3.149173 BFGS: 6 12:14:53 -89.872377 3.122961 BFGS: 7 12:14:53 -90.330145 3.095297 BFGS: 8 12:14:53 -90.783764 3.066065 BFGS: 9 12:14:53 -91.232944 3.035159 BFGS: 10 12:14:53 -91.679334 3.018140 BFGS: 11 12:14:53 -92.122536 2.983773 BFGS: 12 12:14:53 -92.560455 2.949782 BFGS: 13 12:14:53 -92.992892 2.914019 BFGS: 14 12:14:53 -93.419233 2.873945 BFGS: 15 12:14:53 -93.839273 2.831545 BFGS: 16 12:14:53 -94.252691 2.786793 BFGS: 17 12:14:53 -94.659151 2.739643 BFGS: 18 12:14:53 -95.058300 2.690040 BFGS: 19 12:14:53 -95.449773 2.637915 BFGS: 20 12:14:53 -95.833190 2.583198 BFGS: 21 12:14:53 -96.208159 2.525810 BFGS: 22 12:14:53 -96.574274 2.465669 BFGS: 23 12:14:53 -96.931117 2.402690 BFGS: 24 12:14:53 -97.278292 2.337449 BFGS: 25 12:14:53 -97.615337 2.268539 BFGS: 26 12:14:54 -97.941776 2.196523 BFGS: 27 12:14:54 -98.257138 2.121306 BFGS: 28 12:14:54 -98.560937 2.042791 BFGS: 29 12:14:54 -98.852671 1.960878 BFGS: 30 12:14:54 -99.131825 1.875468 BFGS: 31 12:14:54 -99.397870 1.786459 BFGS: 32 12:14:54 -99.650502 1.696295 BFGS: 33 12:14:54 -99.889086 1.600117 BFGS: 34 12:14:54 -100.112866 1.499818 BFGS: 35 12:14:54 -100.321269 1.395446 BFGS: 36 12:14:54 -100.513698 1.286945 BFGS: 37 12:14:54 -100.689537 1.174226 BFGS: 38 12:14:54 -100.848160 1.057199 BFGS: 39 12:14:54 -100.988929 0.935780 BFGS: 40 12:14:54 -101.111199 0.809937 BFGS: 41 12:14:54 -101.214405 0.679823 BFGS: 42 12:14:54 -101.297833 0.544897 BFGS: 43 12:14:54 -101.360838 0.405494 BFGS: 44 12:14:54 -101.402834 0.261850 BFGS: 45 12:14:54 -101.423359 0.114676 BFGS: 46 12:14:54 -101.425585 0.046486 BFGS: 47 12:14:54 -101.425643 0.048055 BFGS: 48 12:14:54 -101.431158 0.163907 BFGS: 49 12:14:54 -101.435470 0.280632 BFGS: 50 12:14:54 -101.447414 0.306389 BFGS: 51 12:14:54 -101.462280 0.339166 BFGS: 52 12:14:54 -101.480293 0.374615 BFGS: 53 12:14:54 -101.501754 0.412838 BFGS: 54 12:14:54 -101.526805 0.454660 BFGS: 55 12:14:54 -101.555468 0.498565 BFGS: 56 12:14:54 -101.587641 0.539221 BFGS: 57 12:14:54 -101.623371 0.582229 BFGS: 58 12:14:54 -101.662570 0.626605 BFGS: 59 12:14:54 -101.705170 0.671372 BFGS: 60 12:14:54 -101.751140 0.715999 BFGS: 61 12:14:54 -101.800468 0.761294 BFGS: 62 12:14:55 -101.853132 0.807050 BFGS: 63 12:14:55 -101.909145 0.853499 BFGS: 64 12:14:55 -101.968471 0.900448 BFGS: 65 12:14:55 -102.031114 0.947934 BFGS: 66 12:14:55 -102.097073 0.996003 BFGS: 67 12:14:55 -102.166327 1.044542 BFGS: 68 12:14:55 -102.238894 1.093618 BFGS: 69 12:14:55 -102.314784 1.143244 BFGS: 70 12:14:55 -102.394008 1.193424 BFGS: 71 12:14:55 -102.476575 1.244163 BFGS: 72 12:14:55 -102.562497 1.295465 BFGS: 73 12:14:55 -102.651785 1.347335 BFGS: 74 12:14:55 -102.744454 1.399777 BFGS: 75 12:14:55 -102.840517 1.452797 BFGS: 76 12:14:55 -102.939989 1.506398 BFGS: 77 12:14:55 -103.042887 1.560588 BFGS: 78 12:14:55 -103.149227 1.615371 BFGS: 79 12:14:55 -103.259029 1.670755 BFGS: 80 12:14:55 -103.372386 1.728734 BFGS: 81 12:14:55 -103.489074 1.787233 BFGS: 82 12:14:55 -103.609440 1.848424 BFGS: 83 12:14:55 -103.733321 1.906455 BFGS: 84 12:14:55 -103.861033 1.965100 BFGS: 85 12:14:55 -103.992433 2.024331 BFGS: 86 12:14:55 -104.127492 2.084189 BFGS: 87 12:14:55 -104.266225 2.144700 BFGS: 88 12:14:55 -104.408654 2.205883 BFGS: 89 12:14:56 -104.554813 2.267752 BFGS: 90 12:14:56 -104.704737 2.330318 BFGS: 91 12:14:56 -104.858463 2.393594 BFGS: 92 12:14:56 -105.016034 2.457591 BFGS: 93 12:14:56 -105.177494 2.522320 BFGS: 94 12:14:56 -105.342892 2.587795 BFGS: 95 12:14:56 -105.512297 2.654690 BFGS: 96 12:14:56 -105.685729 2.721632 BFGS: 97 12:14:56 -105.863297 2.789419 BFGS: 98 12:14:56 -106.045051 2.858020 BFGS: 99 12:14:56 -106.231069 2.927445 BFGS: 100 12:14:56 -106.421435 2.997712 BFGS: 101 12:14:56 -106.616251 3.068841 BFGS: 102 12:14:56 -106.815630 3.140858 BFGS: 103 12:14:56 -107.019704 3.213787 BFGS: 104 12:14:56 -107.228627 3.288306 BFGS: 105 12:14:56 -107.442610 3.363211 BFGS: 106 12:14:56 -107.661884 3.439779 BFGS: 107 12:14:56 -107.886670 3.517458 BFGS: 108 12:14:56 -108.117326 3.595683 BFGS: 109 12:14:56 -108.354136 3.675017 BFGS: 110 12:14:57 -108.597592 3.755914 BFGS: 111 12:14:57 -108.848265 3.838149 BFGS: 112 12:14:57 -109.106903 3.921568 BFGS: 113 12:14:57 -109.374409 4.006646 BFGS: 114 12:14:57 -109.652007 4.097028 BFGS: 115 12:14:57 -109.941146 4.185383 BFGS: 116 12:14:57 -110.244170 4.286650 BFGS: 117 12:14:57 -110.564017 4.380804 BFGS: 118 12:14:57 -110.903430 4.477896 BFGS: 119 12:14:57 -111.266858 4.578718 BFGS: 120 12:14:57 -111.659820 4.683696 BFGS: 121 12:14:57 -112.089013 4.793162 BFGS: 122 12:14:57 -112.562313 4.915593 BFGS: 123 12:14:57 -113.087765 5.034669 BFGS: 124 12:14:57 -113.671897 5.155436 BFGS: 125 12:14:57 -114.322810 5.277613 BFGS: 126 12:14:57 -115.046262 5.399209 BFGS: 127 12:14:57 -115.846248 5.526774 BFGS: 128 12:14:57 -116.723667 5.648819 BFGS: 129 12:14:57 -117.677082 5.754298 BFGS: 130 12:14:57 -118.703336 5.850592 BFGS: 131 12:14:57 -119.789611 5.936932 BFGS: 132 12:14:57 -120.909321 6.017465 BFGS: 133 12:14:57 -121.993189 6.094573 BFGS: 134 12:14:57 -122.978153 6.186386 BFGS: 135 12:14:58 -123.930107 6.230455 BFGS: 136 12:14:58 -124.786547 6.255971 BFGS: 137 12:14:58 -125.574394 6.264903 BFGS: 138 12:14:58 -126.316421 6.261872 BFGS: 139 12:14:58 -127.026995 6.252581 BFGS: 140 12:14:58 -127.715192 6.237058 BFGS: 141 12:14:58 -128.388614 6.218835 BFGS: 142 12:14:58 -129.052470 6.198981 BFGS: 143 12:14:58 -129.710806 6.179419 BFGS: 144 12:14:58 -130.366215 6.157260 BFGS: 145 12:14:58 -131.022231 6.133470 BFGS: 146 12:14:58 -131.684144 6.106959 BFGS: 147 12:14:58 -132.348832 6.077912 BFGS: 148 12:14:58 -133.018079 6.054062 BFGS: 149 12:14:58 -133.691615 6.018485 BFGS: 150 12:14:59 -134.372676 5.978798 BFGS: 151 12:14:59 -135.062541 5.934615 BFGS: 152 12:14:59 -135.762505 5.885542 BFGS: 153 12:14:59 -136.473902 5.831407 BFGS: 154 12:14:59 -137.198148 5.778160 BFGS: 155 12:14:59 -137.935229 5.713968 BFGS: 156 12:14:59 -138.688077 5.641842 BFGS: 157 12:14:59 -139.458344 5.562230 BFGS: 158 12:14:59 -140.247838 5.475153 BFGS: 159 12:14:59 -141.058330 5.381651 BFGS: 160 12:14:59 -141.891692 5.285145 BFGS: 161 12:14:59 -142.747482 5.173047 BFGS: 162 12:14:59 -143.629494 5.051596 BFGS: 163 12:14:59 -144.539670 4.929778 BFGS: 164 12:14:59 -145.477669 4.971298 BFGS: 165 12:14:59 -146.445622 5.068841 BFGS: 166 12:14:59 -147.442868 5.161486 BFGS: 167 12:14:59 -148.469297 5.250203 BFGS: 168 12:14:59 -149.522599 5.333790 BFGS: 169 12:14:59 -150.599832 5.411532 BFGS: 170 12:14:59 -151.696340 5.482549 BFGS: 171 12:14:59 -152.806359 5.546111 BFGS: 172 12:14:59 -153.923475 5.601743 BFGS: 173 12:14:59 -155.041344 5.649334 BFGS: 174 12:14:59 -156.154317 5.689136 BFGS: 175 12:14:59 -157.258948 5.788754 BFGS: 176 12:14:59 -158.351289 6.015903 BFGS: 177 12:15:00 -159.432817 6.238984 BFGS: 178 12:15:00 -160.503210 6.458850 BFGS: 179 12:15:00 -161.565820 6.676567 BFGS: 180 12:15:00 -162.621414 6.885908 BFGS: 181 12:15:00 -163.663268 7.091565 BFGS: 182 12:15:00 -164.702095 7.284620 BFGS: 183 12:15:00 -165.738038 7.471248 BFGS: 184 12:15:00 -166.771380 7.645830 BFGS: 185 12:15:00 -167.801550 7.809372 BFGS: 186 12:15:00 -168.827669 7.959547 BFGS: 187 12:15:00 -169.848978 8.096888 BFGS: 188 12:15:00 -170.863591 8.217329 BFGS: 189 12:15:00 -171.868858 8.321251 BFGS: 190 12:15:00 -172.862616 8.409171 BFGS: 191 12:15:00 -173.842849 8.480008 BFGS: 192 12:15:00 -174.807580 8.536857 BFGS: 193 12:15:00 -175.754712 8.573747 BFGS: 194 12:15:00 -176.683590 8.598530 BFGS: 195 12:15:00 -177.593834 8.606464 BFGS: 196 12:15:00 -178.485236 8.615930 BFGS: 197 12:15:00 -179.361150 8.587622 BFGS: 198 12:15:00 -180.219255 8.567069 BFGS: 199 12:15:00 -181.060787 8.521411 BFGS: 200 12:15:00 -181.885916 8.480556 BFGS: 201 12:15:00 -182.697214 8.415392 BFGS: 202 12:15:01 -183.495132 8.355425 BFGS: 203 12:15:01 -184.281985 8.274077 BFGS: 204 12:15:01 -185.058539 8.197436 BFGS: 205 12:15:01 -185.826551 8.101594 BFGS: 206 12:15:01 -186.587352 8.011362 BFGS: 207 12:15:01 -187.340566 7.900523 BFGS: 208 12:15:01 -188.089371 7.800421 BFGS: 209 12:15:01 -188.835896 7.679524 BFGS: 210 12:15:01 -189.580199 7.562238 BFGS: 211 12:15:01 -190.325170 7.441532 BFGS: 212 12:15:01 -191.070709 7.439098 BFGS: 213 12:15:01 -191.816612 7.444538 BFGS: 214 12:15:01 -192.566206 7.436077 BFGS: 215 12:15:01 -193.321998 7.422081 BFGS: 216 12:15:01 -194.085621 7.394495 BFGS: 217 12:15:01 -194.860972 7.357960 BFGS: 218 12:15:01 -195.648595 7.306516 BFGS: 219 12:15:01 -196.457417 7.246875 BFGS: 220 12:15:01 -197.292038 7.168074 BFGS: 221 12:15:01 -198.159923 7.079884 BFGS: 222 12:15:01 -199.051541 6.976656 BFGS: 223 12:15:01 -199.925947 6.867541 BFGS: 224 12:15:01 -200.792826 6.753655 BFGS: 225 12:15:01 -201.648846 6.634327 BFGS: 226 12:15:01 -202.506049 6.513569 BFGS: 227 12:15:01 -203.370217 6.388270 BFGS: 228 12:15:02 -204.245671 6.259234 BFGS: 229 12:15:02 -205.135829 6.125947 BFGS: 230 12:15:02 -206.045123 5.989165 BFGS: 231 12:15:02 -206.976876 5.848939 BFGS: 232 12:15:02 -207.933635 5.705653 BFGS: 233 12:15:02 -208.916711 5.559779 BFGS: 234 12:15:02 -209.928649 5.412298 BFGS: 235 12:15:02 -210.961929 5.262946 BFGS: 236 12:15:02 -212.015416 5.154913 BFGS: 237 12:15:02 -213.073989 5.311775 BFGS: 238 12:15:02 -214.133070 5.491938 BFGS: 239 12:15:02 -215.221191 5.697467 BFGS: 240 12:15:02 -216.392251 5.932121 BFGS: 241 12:15:02 -217.689084 6.211820 BFGS: 242 12:15:02 -219.155032 6.546219 BFGS: 243 12:15:03 -220.816448 6.942451 BFGS: 244 12:15:03 -222.674917 7.383008 BFGS: 245 12:15:03 -224.716810 7.862377 BFGS: 246 12:15:03 -226.907673 8.366493 BFGS: 247 12:15:03 -229.164613 8.859242 BFGS: 248 12:15:03 -231.446343 9.328161 BFGS: 249 12:15:03 -233.660456 9.748640 BFGS: 250 12:15:04 -235.708733 10.102139 BFGS: 251 12:15:04 -237.521582 10.383091 BFGS: 252 12:15:04 -239.058143 10.595842 BFGS: 253 12:15:04 -240.308691 10.752157 BFGS: 254 12:15:04 -241.214627 10.860358 BFGS: 255 12:15:04 -241.909975 10.936798 BFGS: 256 12:15:05 -242.491635 10.995472 BFGS: 257 12:15:05 -243.007304 11.043110 BFGS: 258 12:15:05 -243.480927 11.079381 BFGS: 259 12:15:05 -243.930291 11.105637 BFGS: 260 12:15:05 -244.368019 11.120762 BFGS: 261 12:15:05 -244.804149 11.122798 BFGS: 262 12:15:05 -245.249085 11.109089 BFGS: 263 12:15:06 -245.711148 11.076351 BFGS: 264 12:15:06 -246.204373 11.019878 BFGS: 265 12:15:06 -246.744157 10.933222 BFGS: 266 12:15:06 -247.350922 10.807084 BFGS: 267 12:15:06 -248.054056 10.627024 BFGS: 268 12:15:06 -248.894420 10.369925 BFGS: 269 12:15:06 -249.939375 9.994712 BFGS: 270 12:15:06 -251.151813 9.496863 BFGS: 271 12:15:06 -252.519921 8.881176 BFGS: 272 12:15:07 -254.075090 8.113750 BFGS: 273 12:15:07 -255.862958 7.381296 BFGS: 274 12:15:07 -257.605131 7.338000 BFGS: 275 12:15:07 -259.279066 7.290437 BFGS: 276 12:15:07 -260.887148 7.715530 BFGS: 277 12:15:07 -262.208240 8.046016 BFGS: 278 12:15:07 -263.380471 8.268465 BFGS: 279 12:15:07 -264.472617 8.421488 BFGS: 280 12:15:08 -265.521904 8.525435 BFGS: 281 12:15:08 -266.547226 8.591182 BFGS: 282 12:15:08 -267.556244 8.616307 BFGS: 283 12:15:08 -268.549693 8.621918 BFGS: 284 12:15:08 -269.542862 8.603910 BFGS: 285 12:15:08 -270.536448 8.563340 BFGS: 286 12:15:08 -271.522414 8.499098 BFGS: 287 12:15:08 -272.501781 8.415095 BFGS: 288 12:15:08 -273.472859 8.310246 BFGS: 289 12:15:08 -274.431142 8.184517 BFGS: 290 12:15:08 -275.358049 8.038286 BFGS: 291 12:15:08 -276.269577 7.874414 BFGS: 292 12:15:08 -277.157082 7.692155 BFGS: 293 12:15:08 -278.019151 7.493750 BFGS: 294 12:15:08 -278.854493 7.282278 BFGS: 295 12:15:09 -279.672183 7.130122 BFGS: 296 12:15:09 -280.435671 7.008300 BFGS: 297 12:15:09 -281.142666 6.855439 BFGS: 298 12:15:09 -281.805371 6.669335 BFGS: 299 12:15:09 -282.432445 6.448750 BFGS: 300 12:15:09 -283.029340 6.192558 BFGS: 301 12:15:09 -283.598814 5.949071 BFGS: 302 12:15:09 -284.141506 5.797680 BFGS: 303 12:15:09 -284.656711 5.643314 BFGS: 304 12:15:09 -285.143256 5.476552 BFGS: 305 12:15:09 -285.600739 5.284780 BFGS: 306 12:15:09 -286.031251 5.050424 BFGS: 307 12:15:09 -286.441670 4.747125 BFGS: 308 12:15:09 -286.848189 4.329353 BFGS: 309 12:15:09 -287.289203 3.689717 BFGS: 310 12:15:09 -287.713315 2.949073 BFGS: 311 12:15:09 -288.190669 2.187064 BFGS: 312 12:15:09 -288.672207 2.147307 BFGS: 313 12:15:09 -288.989349 2.161202 BFGS: 314 12:15:09 -289.250204 1.966424 BFGS: 315 12:15:09 -289.416560 1.829059 BFGS: 316 12:15:09 -289.520894 1.552305 BFGS: 317 12:15:09 -289.601418 1.146684 BFGS: 318 12:15:10 -289.684280 1.271422 BFGS: 319 12:15:10 -289.778040 1.478437 BFGS: 320 12:15:10 -289.875680 1.502897 BFGS: 321 12:15:10 -289.966346 1.370834 BFGS: 322 12:15:10 -290.048896 1.186511 BFGS: 323 12:15:10 -290.126837 1.188268 BFGS: 324 12:15:10 -290.183224 1.147318 BFGS: 325 12:15:10 -290.243434 1.274415 BFGS: 326 12:15:10 -290.289239 1.247573 BFGS: 327 12:15:10 -290.321161 1.106229 BFGS: 328 12:15:10 -290.346280 1.035764 BFGS: 329 12:15:10 -290.367070 1.111624 BFGS: 330 12:15:10 -290.384975 1.126271 BFGS: 331 12:15:11 -290.400593 1.130968 BFGS: 332 12:15:11 -290.410496 1.062362 BFGS: 333 12:15:11 -290.415391 0.984122 BFGS: 334 12:15:11 -290.417629 0.933477 BFGS: 335 12:15:11 -290.418670 0.932907 BFGS: 336 12:15:11 -290.419146 0.964158 BFGS: 337 12:15:11 -290.419385 0.982424 BFGS: 338 12:15:11 -290.419486 0.986968 BFGS: 339 12:15:11 -290.419535 0.987623 BFGS: 340 12:15:12 -290.419546 0.986174 BFGS: 341 12:15:12 -290.419574 0.980508 BFGS: 342 12:15:12 -290.419595 0.977356 BFGS: 343 12:15:12 -290.419688 0.967983 BFGS: 344 12:15:12 -290.419880 0.955705 BFGS: 345 12:15:12 -290.420404 0.943760 BFGS: 346 12:15:12 -290.421697 0.944924 BFGS: 347 12:15:12 -290.425034 0.941329 BFGS: 348 12:15:12 -290.433141 0.915137 BFGS: 349 12:15:12 -290.453185 0.855859 BFGS: 350 12:15:12 -290.498402 0.872007 BFGS: 351 12:15:12 -290.572086 0.807051 BFGS: 352 12:15:12 -290.676339 0.569556 BFGS: 353 12:15:12 -290.730416 0.227433 BFGS: 354 12:15:12 -290.744557 0.087678 BFGS: 355 12:15:12 -290.745617 0.015928 BFGS: 356 12:15:12 -290.745657 0.002826 BFGS: 357 12:15:13 -290.745657 0.001058 BFGS: 358 12:15:13 -290.745658 0.000314 BFGS: 359 12:15:13 -290.745658 0.000070 BFGS: 360 12:15:13 -290.745658 0.000015 BFGS: 361 12:15:13 -290.745658 0.000003 BFGS: 362 12:15:13 -290.745658 0.000000 BFGS: 363 12:15:13 -290.745658 0.000000 BFGS: 364 12:15:13 -290.745658 0.000000 Minimization converged after 364 steps. Maximum force component: 1.3632418549940201e-08 eV/Angstrom Maximum stress component: 8.678341666042848e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 6.33794786e-02] [6.66666667e-01 3.33333333e-01 3.96712812e-01] [3.33333333e-01 6.66666667e-01 7.30046145e-01] [1.00000000e+00 0.00000000e+00 7.48468374e-01] [6.66666667e-01 3.33333333e-01 8.18017070e-02] [3.33333333e-01 6.66666667e-01 4.15135040e-01] [1.00000000e+00 0.00000000e+00 5.94471652e-01] [6.66666667e-01 3.33333333e-01 9.27804985e-01] [3.33333333e-01 6.66666667e-01 2.61138319e-01] [1.00000000e+00 0.00000000e+00 9.06185886e-01] [6.66666667e-01 3.33333333e-01 2.39519220e-01] [3.33333333e-01 6.66666667e-01 5.72852553e-01] [0.00000000e+00 0.00000000e+00 3.75110083e-01] [6.66666667e-01 3.33333333e-01 7.08443416e-01] [3.33333333e-01 6.66666667e-01 4.17767494e-02] [5.84265660e-18 1.06615971e-30 9.84723252e-01] [6.66666667e-01 3.33333333e-01 3.18056586e-01] [3.33333333e-01 6.66666667e-01 6.51389919e-01] [1.00000000e+00 0.00000000e+00 6.73200597e-01] [6.66666667e-01 3.33333333e-01 6.53393067e-03] [3.33333333e-01 6.66666667e-01 3.39867264e-01] [1.00000000e+00 0.00000000e+00 4.53478401e-01] [6.66666667e-01 3.33333333e-01 7.86811734e-01] [3.33333333e-01 6.66666667e-01 1.20145068e-01] [1.00000000e+00 0.00000000e+00 8.27833430e-01] [6.66666667e-01 3.33333333e-01 1.61166763e-01] [3.33333333e-01 6.66666667e-01 4.94500096e-01] [0.00000000e+00 1.27939165e-29 2.90101267e-01] [6.66666667e-01 3.33333333e-01 6.23434600e-01] [3.33333333e-01 6.66666667e-01 9.56767933e-01]] cellpar = Cell([[3.417492153938354, 4.4613855668672506e-17, 1.4048804589042707e-16], [-1.708746076969177, 2.9596350225446115, 1.2184092426792977e-14], [2.1264568394684537e-15, 1.6743379396321577e-13, 27.46068389741545]]) forces = [[ 7.19643218e-26 5.66635504e-24 9.29334400e-10] [ 7.19643218e-26 5.66635504e-24 9.29334400e-10] [ 7.19643218e-26 5.66635504e-24 9.29334400e-10] [ 9.73342723e-25 7.66394417e-23 1.25695741e-08] [ 9.73342723e-25 7.66394417e-23 1.25695741e-08] [ 9.73342723e-25 7.66394417e-23 1.25695741e-08] [-8.25203887e-25 -6.49759909e-23 -1.06566594e-08] [-8.25213473e-25 -6.49759826e-23 -1.06566594e-08] [-8.25203887e-25 -6.49759992e-23 -1.06566594e-08] [ 7.07261031e-25 5.56885969e-23 9.13344265e-09] [ 7.07261031e-25 5.56885969e-23 9.13344265e-09] [ 7.07257436e-25 5.56886010e-23 9.13344265e-09] [-6.98151984e-25 -5.49744174e-23 -9.01630519e-09] [-6.98132813e-25 -5.49744174e-23 -9.01630519e-09] [-6.98151984e-25 -5.49744174e-23 -9.01630519e-09] [-3.66649872e-25 -2.88709478e-23 -4.73509855e-09] [-3.66649872e-25 -2.88709478e-23 -4.73509855e-09] [-3.66649872e-25 -2.88709478e-23 -4.73509855e-09] [-5.48308701e-25 -4.31729459e-23 -7.08076066e-09] [-5.48308701e-25 -4.31729459e-23 -7.08076066e-09] [-5.48308701e-25 -4.31729459e-23 -7.08076066e-09] [ 5.98978411e-25 4.71625974e-23 7.73510024e-09] [ 5.98978411e-25 4.71625974e-23 7.73510024e-09] [ 5.98978411e-25 4.71625974e-23 7.73510024e-09] [-9.68810567e-25 -7.62825870e-23 -1.25110467e-08] [-9.68811166e-25 -7.62825870e-23 -1.25110467e-08] [-9.68809668e-25 -7.62825880e-23 -1.25110467e-08] [ 1.05564558e-24 8.31198366e-23 1.36324185e-08] [ 1.05564558e-24 8.31198366e-23 1.36324185e-08] [ 1.05564558e-24 8.31198366e-23 1.36324185e-08]] stress = [ 8.67834167e-10 8.67834167e-10 6.74861672e-11 -5.58544907e-24 -4.46039765e-26 -1.87397239e-24] energy per atom = -9.691521917780376 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.05004545] [0. 0. 0.78331258] [0. 0. 0.51664371] [0. 0. 0.91668703] [0. 0. 0.64998602] [0. 0. 0.99998504] [0. 0. 0.73333719] [0. 0. 0.46659734] [0. 0. 0.86667125] [0. 0. 0.59996606]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 46.6069]] ========================================= Step Time Energy fmax BFGS: 0 12:15:15 -87.142604 3.304079 BFGS: 1 12:15:15 -87.589246 3.284361 BFGS: 2 12:15:15 -88.060104 3.262958 BFGS: 3 12:15:16 -88.528321 3.240801 BFGS: 4 12:15:16 -88.993598 3.217715 BFGS: 5 12:15:16 -89.455640 3.193538 BFGS: 6 12:15:16 -89.914154 3.168123 BFGS: 7 12:15:16 -90.368850 3.141338 BFGS: 8 12:15:16 -90.819441 3.113064 BFGS: 9 12:15:16 -91.265640 3.083195 BFGS: 10 12:15:16 -91.708725 3.051633 BFGS: 11 12:15:16 -92.149201 3.023544 BFGS: 12 12:15:16 -92.584117 2.990664 BFGS: 13 12:15:16 -93.013676 2.957267 BFGS: 14 12:15:16 -93.437162 2.918585 BFGS: 15 12:15:16 -93.854412 2.877628 BFGS: 16 12:15:16 -94.265123 2.834390 BFGS: 17 12:15:16 -94.668971 2.788843 BFGS: 18 12:15:17 -95.065620 2.740944 BFGS: 19 12:15:17 -95.454718 2.690641 BFGS: 20 12:15:17 -95.835903 2.637871 BFGS: 21 12:15:17 -96.208799 2.582569 BFGS: 22 12:15:17 -96.573020 2.524666 BFGS: 23 12:15:17 -96.928167 2.464089 BFGS: 24 12:15:17 -97.273858 2.401757 BFGS: 25 12:15:17 -97.609732 2.335955 BFGS: 26 12:15:17 -97.935266 2.266930 BFGS: 27 12:15:17 -98.250024 2.194933 BFGS: 28 12:15:17 -98.553555 2.119885 BFGS: 29 12:15:17 -98.845392 2.041710 BFGS: 30 12:15:17 -99.125061 1.960332 BFGS: 31 12:15:17 -99.392077 1.875677 BFGS: 32 12:15:17 -99.646070 1.790913 BFGS: 33 12:15:17 -99.887096 1.701911 BFGS: 34 12:15:17 -100.113925 1.607291 BFGS: 35 12:15:17 -100.326067 1.508982 BFGS: 36 12:15:17 -100.523010 1.407041 BFGS: 37 12:15:17 -100.704230 1.301462 BFGS: 38 12:15:17 -100.869205 1.192227 BFGS: 39 12:15:17 -101.017413 1.079337 BFGS: 40 12:15:17 -101.148345 0.962818 BFGS: 41 12:15:17 -101.261521 0.842861 BFGS: 42 12:15:17 -101.356548 0.719440 BFGS: 43 12:15:17 -101.432948 0.592743 BFGS: 44 12:15:17 -101.490394 0.463287 BFGS: 45 12:15:17 -101.528727 0.331911 BFGS: 46 12:15:17 -101.548146 0.200548 BFGS: 47 12:15:17 -101.551363 0.127139 BFGS: 48 12:15:17 -101.551844 0.125432 BFGS: 49 12:15:17 -101.559387 0.147343 BFGS: 50 12:15:18 -101.565929 0.213692 BFGS: 51 12:15:18 -101.586194 0.221702 BFGS: 52 12:15:18 -101.612688 0.333410 BFGS: 53 12:15:18 -101.637618 0.384833 BFGS: 54 12:15:18 -101.664853 0.420599 BFGS: 55 12:15:18 -101.695890 0.461095 BFGS: 56 12:15:18 -101.730587 0.504842 BFGS: 57 12:15:18 -101.768905 0.552554 BFGS: 58 12:15:18 -101.810789 0.599545 BFGS: 59 12:15:18 -101.856379 0.647685 BFGS: 60 12:15:18 -101.905606 0.697649 BFGS: 61 12:15:18 -101.958405 0.747637 BFGS: 62 12:15:18 -102.014845 0.798565 BFGS: 63 12:15:18 -102.074886 0.850227 BFGS: 64 12:15:18 -102.138548 0.902613 BFGS: 65 12:15:18 -102.205847 0.955620 BFGS: 66 12:15:18 -102.276836 1.009427 BFGS: 67 12:15:18 -102.351493 1.063957 BFGS: 68 12:15:18 -102.429813 1.119175 BFGS: 69 12:15:18 -102.511813 1.175039 BFGS: 70 12:15:18 -102.597532 1.231600 BFGS: 71 12:15:19 -102.686992 1.288864 BFGS: 72 12:15:19 -102.780222 1.346845 BFGS: 73 12:15:19 -102.877250 1.405557 BFGS: 74 12:15:19 -102.978110 1.465017 BFGS: 75 12:15:19 -103.082839 1.525243 BFGS: 76 12:15:19 -103.191474 1.586253 BFGS: 77 12:15:19 -103.304057 1.648066 BFGS: 78 12:15:19 -103.420681 1.712689 BFGS: 79 12:15:19 -103.541514 1.776700 BFGS: 80 12:15:19 -103.666338 1.843077 BFGS: 81 12:15:19 -103.795615 1.910840 BFGS: 82 12:15:19 -103.929124 1.977591 BFGS: 83 12:15:19 -104.066765 2.044690 BFGS: 84 12:15:19 -104.208772 2.112687 BFGS: 85 12:15:19 -104.355392 2.185688 BFGS: 86 12:15:19 -104.506981 2.257085 BFGS: 87 12:15:19 -104.662692 2.328350 BFGS: 88 12:15:19 -104.823089 2.400529 BFGS: 89 12:15:19 -104.988325 2.473833 BFGS: 90 12:15:19 -105.158527 2.548345 BFGS: 91 12:15:19 -105.333830 2.624118 BFGS: 92 12:15:19 -105.514379 2.701201 BFGS: 93 12:15:19 -105.700334 2.779647 BFGS: 94 12:15:19 -105.891874 2.859508 BFGS: 95 12:15:19 -106.089195 2.940845 BFGS: 96 12:15:19 -106.292516 3.023723 BFGS: 97 12:15:19 -106.502083 3.108216 BFGS: 98 12:15:20 -106.718172 3.194404 BFGS: 99 12:15:20 -106.941095 3.282379 BFGS: 100 12:15:20 -107.171210 3.372247 BFGS: 101 12:15:20 -107.408926 3.464130 BFGS: 102 12:15:20 -107.654722 3.558173 BFGS: 103 12:15:20 -107.909221 3.655856 BFGS: 104 12:15:20 -108.173514 3.755605 BFGS: 105 12:15:20 -108.448017 3.857847 BFGS: 106 12:15:20 -108.733675 3.963254 BFGS: 107 12:15:20 -109.031991 4.072511 BFGS: 108 12:15:20 -109.345357 4.193650 BFGS: 109 12:15:20 -109.681382 4.317367 BFGS: 110 12:15:20 -110.051711 4.460653 BFGS: 111 12:15:20 -110.338529 4.594760 BFGS: 112 12:15:20 -110.676444 4.692214 BFGS: 113 12:15:20 -111.024430 4.788962 BFGS: 114 12:15:20 -111.389996 4.889343 BFGS: 115 12:15:20 -111.775465 4.992749 BFGS: 116 12:15:20 -112.183779 5.099386 BFGS: 117 12:15:20 -112.618683 5.209241 BFGS: 118 12:15:20 -113.084930 5.322342 BFGS: 119 12:15:20 -113.589064 5.447589 BFGS: 120 12:15:20 -114.139870 5.567440 BFGS: 121 12:15:20 -114.744237 5.693268 BFGS: 122 12:15:20 -115.414192 5.818432 BFGS: 123 12:15:20 -116.161612 5.945402 BFGS: 124 12:15:20 -116.999498 6.076005 BFGS: 125 12:15:20 -117.937833 6.201501 BFGS: 126 12:15:20 -118.980513 6.322709 BFGS: 127 12:15:20 -120.114884 6.439289 BFGS: 128 12:15:20 -120.758339 6.511979 BFGS: 129 12:15:20 -121.461579 6.570274 BFGS: 130 12:15:21 -122.099324 6.608651 BFGS: 131 12:15:21 -122.751554 6.631758 BFGS: 132 12:15:21 -123.428207 6.642947 BFGS: 133 12:15:21 -124.135861 6.633336 BFGS: 134 12:15:21 -124.863030 6.609729 BFGS: 135 12:15:21 -125.564135 6.574772 BFGS: 136 12:15:21 -126.244639 6.526819 BFGS: 137 12:15:21 -126.910295 6.462820 BFGS: 138 12:15:21 -127.566038 6.385731 BFGS: 139 12:15:21 -128.214090 6.295396 BFGS: 140 12:15:21 -128.855848 6.191774 BFGS: 141 12:15:21 -129.492146 6.075038 BFGS: 142 12:15:21 -130.123467 5.945593 BFGS: 143 12:15:21 -130.750144 5.804487 BFGS: 144 12:15:21 -131.372223 5.653320 BFGS: 145 12:15:21 -131.989760 5.489227 BFGS: 146 12:15:21 -132.603140 5.314290 BFGS: 147 12:15:21 -133.212304 5.128552 BFGS: 148 12:15:22 -133.817086 4.931794 BFGS: 149 12:15:22 -134.417200 4.723567 BFGS: 150 12:15:22 -135.012252 4.503243 BFGS: 151 12:15:22 -135.601776 4.270070 BFGS: 152 12:15:22 -136.185325 4.281990 BFGS: 153 12:15:22 -136.760947 4.367071 BFGS: 154 12:15:22 -137.330407 4.449746 BFGS: 155 12:15:22 -137.892790 4.529093 BFGS: 156 12:15:22 -138.447876 4.605679 BFGS: 157 12:15:22 -138.995531 4.679474 BFGS: 158 12:15:22 -139.535793 4.750429 BFGS: 159 12:15:22 -140.068901 4.818476 BFGS: 160 12:15:22 -140.595285 4.883771 BFGS: 161 12:15:22 -141.115628 4.945908 BFGS: 162 12:15:22 -141.631268 5.004795 BFGS: 163 12:15:22 -142.142131 5.059897 BFGS: 164 12:15:22 -142.649896 5.110214 BFGS: 165 12:15:22 -143.158356 5.157129 BFGS: 166 12:15:22 -143.668230 5.198184 BFGS: 167 12:15:22 -144.185046 5.234086 BFGS: 168 12:15:22 -144.712407 5.263900 BFGS: 169 12:15:22 -145.250489 5.306005 BFGS: 170 12:15:22 -145.748494 5.317928 BFGS: 171 12:15:22 -146.219373 5.321111 BFGS: 172 12:15:23 -146.670334 5.316494 BFGS: 173 12:15:23 -147.106856 5.304674 BFGS: 174 12:15:23 -147.533005 5.409139 BFGS: 175 12:15:23 -147.951925 5.775836 BFGS: 176 12:15:23 -148.365906 6.110826 BFGS: 177 12:15:23 -148.776689 6.415627 BFGS: 178 12:15:23 -149.185505 6.693400 BFGS: 179 12:15:23 -149.593431 6.945125 BFGS: 180 12:15:23 -150.001335 7.172256 BFGS: 181 12:15:23 -150.409977 7.376051 BFGS: 182 12:15:23 -150.820080 7.557632 BFGS: 183 12:15:23 -151.232363 7.717981 BFGS: 184 12:15:23 -151.647594 7.858020 BFGS: 185 12:15:23 -152.066595 7.978584 BFGS: 186 12:15:23 -152.490272 8.080537 BFGS: 187 12:15:23 -152.920129 8.158279 BFGS: 188 12:15:23 -153.355168 8.221077 BFGS: 189 12:15:23 -153.795802 8.275264 BFGS: 190 12:15:23 -154.246090 8.313990 BFGS: 191 12:15:23 -154.707198 8.340060 BFGS: 192 12:15:23 -155.179685 8.352008 BFGS: 193 12:15:23 -155.665869 8.352658 BFGS: 194 12:15:23 -156.161899 8.346411 BFGS: 195 12:15:23 -156.672474 8.342224 BFGS: 196 12:15:23 -157.195213 8.326260 BFGS: 197 12:15:23 -157.732441 8.320085 BFGS: 198 12:15:23 -158.279912 8.306837 BFGS: 199 12:15:23 -158.832691 8.303941 BFGS: 200 12:15:24 -159.389438 8.304118 BFGS: 201 12:15:24 -159.957964 8.308011 BFGS: 202 12:15:24 -160.546493 8.314558 BFGS: 203 12:15:24 -161.159725 8.324089 BFGS: 204 12:15:24 -161.801906 8.340623 BFGS: 205 12:15:24 -162.474540 8.359861 BFGS: 206 12:15:24 -163.175372 8.394660 BFGS: 207 12:15:24 -163.902676 8.418216 BFGS: 208 12:15:24 -164.646766 8.453704 BFGS: 209 12:15:24 -165.399639 8.496885 BFGS: 210 12:15:24 -166.142281 8.548603 BFGS: 211 12:15:24 -167.003546 8.665749 BFGS: 212 12:15:24 -167.965914 8.752413 BFGS: 213 12:15:24 -168.932630 8.796179 BFGS: 214 12:15:24 -169.883785 8.791412 BFGS: 215 12:15:24 -170.811314 8.728327 BFGS: 216 12:15:24 -171.708016 8.626749 BFGS: 217 12:15:24 -172.576006 8.470263 BFGS: 218 12:15:24 -173.412359 8.256894 BFGS: 219 12:15:24 -174.174237 8.000929 BFGS: 220 12:15:24 -174.848518 7.725068 BFGS: 221 12:15:24 -175.450564 7.429866 BFGS: 222 12:15:24 -175.996769 7.101469 BFGS: 223 12:15:24 -176.500080 6.761762 BFGS: 224 12:15:24 -176.972633 6.414469 BFGS: 225 12:15:24 -177.431461 6.076829 BFGS: 226 12:15:24 -177.920611 5.768026 BFGS: 227 12:15:24 -178.582637 5.737773 BFGS: 228 12:15:24 -179.291318 5.904988 BFGS: 229 12:15:25 -179.736690 5.732936 BFGS: 230 12:15:25 -180.221696 5.211675 BFGS: 231 12:15:25 -180.703530 5.393094 BFGS: 232 12:15:25 -181.208317 5.739560 BFGS: 233 12:15:25 -181.727954 6.094265 BFGS: 234 12:15:25 -182.313329 6.484298 BFGS: 235 12:15:25 -183.028242 6.928296 BFGS: 236 12:15:25 -183.958389 7.439010 BFGS: 237 12:15:25 -185.205988 8.001959 BFGS: 238 12:15:25 -186.807553 8.531727 BFGS: 239 12:15:25 -188.466489 8.890115 BFGS: 240 12:15:25 -190.173714 9.090983 BFGS: 241 12:15:25 -191.920634 9.150388 BFGS: 242 12:15:25 -193.667736 9.089597 BFGS: 243 12:15:25 -195.253417 8.958493 BFGS: 244 12:15:25 -197.012744 8.635444 BFGS: 245 12:15:25 -198.628848 8.116569 BFGS: 246 12:15:25 -200.131230 7.485494 BFGS: 247 12:15:25 -201.602068 6.819073 BFGS: 248 12:15:25 -202.973199 6.090265 BFGS: 249 12:15:25 -204.282891 5.316978 BFGS: 250 12:15:25 -205.524051 4.491625 BFGS: 251 12:15:25 -206.681378 4.604222 BFGS: 252 12:15:25 -207.642422 4.664656 BFGS: 253 12:15:25 -208.452119 4.681737 BFGS: 254 12:15:25 -209.149515 4.667717 BFGS: 255 12:15:25 -209.765173 4.631617 BFGS: 256 12:15:26 -210.322126 4.579245 BFGS: 257 12:15:26 -210.837489 4.517653 BFGS: 258 12:15:26 -211.323149 4.449252 BFGS: 259 12:15:26 -211.787141 4.375822 BFGS: 260 12:15:26 -212.234760 4.298633 BFGS: 261 12:15:26 -212.669388 4.218270 BFGS: 262 12:15:26 -213.093704 4.143919 BFGS: 263 12:15:26 -213.508372 4.065771 BFGS: 264 12:15:26 -213.914256 3.977875 BFGS: 265 12:15:26 -214.311656 3.886509 BFGS: 266 12:15:26 -214.701042 3.792512 BFGS: 267 12:15:26 -215.082359 3.701606 BFGS: 268 12:15:26 -215.455507 3.604437 BFGS: 269 12:15:26 -215.819299 3.494567 BFGS: 270 12:15:26 -216.173559 3.384783 BFGS: 271 12:15:26 -216.516810 3.262655 BFGS: 272 12:15:26 -216.846756 3.130048 BFGS: 273 12:15:26 -217.161965 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-356.222360 41.750041 BFGS: 643 12:15:44 -356.338585 41.434642 BFGS: 644 12:15:44 -356.452438 41.119704 BFGS: 645 12:15:44 -356.563944 40.805018 BFGS: 646 12:15:44 -356.673115 40.490844 BFGS: 647 12:15:44 -356.779974 40.177041 BFGS: 648 12:15:44 -356.884536 39.863799 BFGS: 649 12:15:44 -356.986851 39.551035 BFGS: 650 12:15:44 -357.086930 39.233854 BFGS: 651 12:15:44 -357.184771 38.921456 BFGS: 652 12:15:45 -357.280430 38.609444 BFGS: 653 12:15:45 -357.373869 38.299622 BFGS: 654 12:15:45 -357.465133 37.989882 BFGS: 655 12:15:45 -357.554223 37.681335 BFGS: 656 12:15:45 -357.641167 37.373287 BFGS: 657 12:15:45 -357.725978 37.066226 BFGS: 658 12:15:45 -357.808679 36.759849 BFGS: 659 12:15:45 -357.889286 36.454417 BFGS: 660 12:15:45 -357.967819 36.149782 BFGS: 661 12:15:45 -358.044296 35.846094 BFGS: 662 12:15:45 -358.118737 35.543283 BFGS: 663 12:15:45 -358.191159 35.241440 BFGS: 664 12:15:45 -358.261584 34.940534 BFGS: 665 12:15:45 -358.330029 34.640625 BFGS: 666 12:15:45 -358.396515 34.341701 BFGS: 667 12:15:45 -358.461061 34.043804 BFGS: 668 12:15:45 -358.523688 33.746934 BFGS: 669 12:15:45 -358.584415 33.451118 BFGS: 670 12:15:45 -358.643262 33.156362 BFGS: 671 12:15:46 -358.700252 32.862688 BFGS: 672 12:15:46 -358.755405 32.570103 BFGS: 673 12:15:46 -358.808742 32.278622 BFGS: 674 12:15:46 -358.860286 31.988254 BFGS: 675 12:15:46 -358.910059 31.699009 BFGS: 676 12:15:46 -358.958090 31.410894 BFGS: 677 12:15:46 -359.004417 31.126595 BFGS: 678 12:15:46 -359.049105 30.841895 BFGS: 679 12:15:46 -359.092100 30.559843 BFGS: 680 12:15:46 -359.133498 30.277326 BFGS: 681 12:15:46 -359.173263 29.995396 BFGS: 682 12:15:46 -359.211442 29.714612 BFGS: 683 12:15:46 -359.248094 29.434695 BFGS: 684 12:15:46 -359.283222 29.171624 BFGS: 685 12:15:46 -359.316840 28.883788 BFGS: 686 12:15:46 -359.349067 28.606266 BFGS: 687 12:15:46 -359.379905 28.329781 BFGS: 688 12:15:46 -359.409369 28.056574 BFGS: 689 12:15:46 -359.437515 27.783167 BFGS: 690 12:15:46 -359.464382 27.511885 BFGS: 691 12:15:47 -359.490050 27.240829 BFGS: 692 12:15:47 -359.514557 26.972006 BFGS: 693 12:15:47 -359.537997 26.703901 BFGS: 694 12:15:47 -359.560445 26.436894 BFGS: 695 12:15:47 -359.582005 26.170156 BFGS: 696 12:15:47 -359.602791 25.904409 BFGS: 697 12:15:47 -359.622941 25.639030 BFGS: 698 12:15:47 -359.642617 25.374358 BFGS: 699 12:15:47 -359.662017 25.109987 BFGS: 700 12:15:47 -359.681376 24.845977 BFGS: 701 12:15:47 -359.700980 24.581991 BFGS: 702 12:15:47 -359.721176 24.317893 BFGS: 703 12:15:47 -359.742384 24.053309 BFGS: 704 12:15:47 -359.765139 23.787916 BFGS: 705 12:15:47 -359.789994 23.521721 BFGS: 706 12:15:47 -359.817782 23.253388 BFGS: 707 12:15:47 -359.849466 22.982383 BFGS: 708 12:15:47 -359.886279 22.707788 BFGS: 709 12:15:47 -359.929826 22.428387 BFGS: 710 12:15:47 -359.982268 22.142489 BFGS: 711 12:15:48 -360.046640 21.847736 BFGS: 712 12:15:48 -360.127450 21.540585 BFGS: 713 12:15:48 -360.231756 21.216939 BFGS: 714 12:15:48 -360.372472 20.863425 BFGS: 715 12:15:48 -360.576286 20.461040 BFGS: 716 12:15:48 -360.918898 19.947215 BFGS: 717 12:15:48 -361.661464 19.165500 BFGS: 718 12:15:48 -362.298051 18.979660 BFGS: 719 12:15:48 -362.601770 19.063060 BFGS: 720 12:15:48 -362.847358 19.211588 BFGS: 721 12:15:48 -363.072798 19.386447 BFGS: 722 12:15:48 -363.292576 19.571082 BFGS: 723 12:15:48 -363.512338 19.759707 BFGS: 724 12:15:48 -363.733058 19.956111 BFGS: 725 12:15:48 -363.955679 20.163284 BFGS: 726 12:15:48 -364.181253 20.384675 BFGS: 727 12:15:48 -364.410385 20.620784 BFGS: 728 12:15:48 -364.644015 20.873220 BFGS: 729 12:15:48 -364.883274 21.145270 BFGS: 730 12:15:48 -365.129423 21.448581 BFGS: 731 12:15:49 -365.384253 21.761801 BFGS: 732 12:15:49 -365.648072 22.102863 BFGS: 733 12:15:49 -365.922476 22.471768 BFGS: 734 12:15:49 -366.209580 22.877807 BFGS: 735 12:15:49 -366.512817 23.315178 BFGS: 736 12:15:49 -366.833019 23.792752 BFGS: 737 12:15:49 -367.173307 24.314726 BFGS: 738 12:15:49 -367.537409 24.886603 BFGS: 739 12:15:49 -367.929951 25.513811 BFGS: 740 12:15:49 -368.356452 26.208279 BFGS: 741 12:15:49 -368.824091 26.984549 BFGS: 742 12:15:49 -369.342851 27.844220 BFGS: 743 12:15:49 -369.924638 28.808034 BFGS: 744 12:15:49 -370.585697 29.895041 BFGS: 745 12:15:49 -371.348652 31.113267 BFGS: 746 12:15:49 -372.241730 32.478835 BFGS: 747 12:15:49 -373.302928 34.002513 BFGS: 748 12:15:49 -374.580166 35.665790 BFGS: 749 12:15:49 -376.130509 37.401337 BFGS: 750 12:15:49 -377.996558 38.942353 BFGS: 751 12:15:50 -380.121065 39.867586 BFGS: 752 12:15:50 -382.291585 39.525403 BFGS: 753 12:15:50 -384.293615 37.376618 BFGS: 754 12:15:50 -385.870370 33.443272 BFGS: 755 12:15:50 -387.004782 28.535016 BFGS: 756 12:15:50 -387.821367 23.708898 BFGS: 757 12:15:50 -388.460498 19.572240 BFGS: 758 12:15:50 -389.004910 16.215866 BFGS: 759 12:15:50 -389.491572 13.552479 BFGS: 760 12:15:50 -389.936121 11.433473 BFGS: 761 12:15:50 -390.345399 9.726242 BFGS: 762 12:15:50 -390.723483 8.331786 BFGS: 763 12:15:50 -391.074045 7.175166 BFGS: 764 12:15:50 -391.401646 6.199808 BFGS: 765 12:15:50 -391.709575 5.359098 BFGS: 766 12:15:50 -392.003537 4.969297 BFGS: 767 12:15:50 -392.287933 4.791730 BFGS: 768 12:15:50 -392.566806 4.627883 BFGS: 769 12:15:50 -392.844106 4.472484 BFGS: 770 12:15:50 -393.122336 4.325889 BFGS: 771 12:15:51 -393.403098 4.187288 BFGS: 772 12:15:51 -393.701880 4.058110 BFGS: 773 12:15:51 -394.035393 3.998955 BFGS: 774 12:15:51 -394.422715 4.044039 BFGS: 775 12:15:51 -394.873698 4.103243 BFGS: 776 12:15:51 -395.403121 4.172788 BFGS: 777 12:15:51 -396.029257 4.251246 BFGS: 778 12:15:51 -396.757513 4.264066 BFGS: 779 12:15:51 -397.595114 4.198152 BFGS: 780 12:15:51 -398.545290 4.018623 BFGS: 781 12:15:51 -399.606985 4.125960 BFGS: 782 12:15:51 -400.788445 4.236061 BFGS: 783 12:15:51 -401.948628 4.326530 BFGS: 784 12:15:51 -403.080277 4.374071 BFGS: 785 12:15:51 -404.242889 4.932658 BFGS: 786 12:15:51 -405.462143 5.419769 BFGS: 787 12:15:51 -406.705564 5.614661 BFGS: 788 12:15:51 -407.875258 5.292362 BFGS: 789 12:15:51 -408.882549 4.112982 BFGS: 790 12:15:52 -409.559604 4.038466 BFGS: 791 12:15:52 -409.681691 4.080062 BFGS: 792 12:15:52 -409.765423 4.144813 BFGS: 793 12:15:52 -409.817027 4.187461 BFGS: 794 12:15:52 -409.924714 4.269217 BFGS: 795 12:15:52 -410.011149 4.299357 BFGS: 796 12:15:52 -410.083103 4.280978 BFGS: 797 12:15:52 -410.141081 4.188811 BFGS: 798 12:15:52 -410.188339 4.459613 BFGS: 799 12:15:52 -410.218986 5.659981 BFGS: 800 12:15:52 -410.262262 6.826041 BFGS: 801 12:15:52 -410.315244 7.272917 BFGS: 802 12:15:52 -410.422091 6.959483 BFGS: 803 12:15:52 -410.595611 5.243478 BFGS: 804 12:15:52 -410.798094 2.509845 BFGS: 805 12:15:52 -410.918617 1.836259 BFGS: 806 12:15:52 -410.985978 0.884238 BFGS: 807 12:15:52 -411.003575 0.623131 BFGS: 808 12:15:52 -411.005230 0.733682 BFGS: 809 12:15:53 -411.008107 1.128139 BFGS: 810 12:15:53 -411.013236 1.595653 BFGS: 811 12:15:53 -411.027427 2.401879 BFGS: 812 12:15:53 -411.043112 2.922963 BFGS: 813 12:15:53 -411.060639 3.301522 BFGS: 814 12:15:53 -411.079497 3.603162 BFGS: 815 12:15:53 -411.099263 3.863872 BFGS: 816 12:15:53 -411.119644 4.100416 BFGS: 817 12:15:53 -411.142440 4.335563 BFGS: 818 12:15:53 -411.166948 4.785473 BFGS: 819 12:15:53 -411.192012 4.880283 BFGS: 820 12:15:53 -411.219509 5.080799 BFGS: 821 12:15:53 -411.247006 5.235462 BFGS: 822 12:15:53 -411.275909 5.351235 BFGS: 823 12:15:53 -411.306245 5.432208 BFGS: 824 12:15:53 -411.337847 5.491179 BFGS: 825 12:15:53 -411.370751 5.536450 BFGS: 826 12:15:53 -411.404973 5.575494 BFGS: 827 12:15:53 -411.440269 5.597378 BFGS: 828 12:15:54 -411.476591 5.611283 BFGS: 829 12:15:54 -411.513888 5.616998 BFGS: 830 12:15:54 -411.552117 5.616166 BFGS: 831 12:15:54 -411.591240 5.609506 BFGS: 832 12:15:54 -411.631225 5.597815 BFGS: 833 12:15:54 -411.672043 5.581722 BFGS: 834 12:15:54 -411.713670 5.561796 BFGS: 835 12:15:54 -411.756086 5.538532 BFGS: 836 12:15:54 -411.799275 5.512368 BFGS: 837 12:15:54 -411.843402 5.469598 BFGS: 838 12:15:54 -411.888812 5.415622 BFGS: 839 12:15:54 -411.935287 5.383619 BFGS: 840 12:15:54 -411.982796 5.375020 BFGS: 841 12:15:54 -412.031076 5.321655 BFGS: 842 12:15:54 -412.080057 5.289404 BFGS: 843 12:15:54 -412.129805 5.242989 BFGS: 844 12:15:54 -412.180250 5.204842 BFGS: 845 12:15:54 -412.231428 5.161895 BFGS: 846 12:15:54 -412.283343 5.123771 BFGS: 847 12:15:55 -412.336029 5.081858 BFGS: 848 12:15:55 -412.389546 5.042314 BFGS: 849 12:15:55 -412.443833 5.005351 BFGS: 850 12:15:55 -412.498908 4.962033 BFGS: 851 12:15:55 -412.554749 4.922610 BFGS: 852 12:15:55 -412.611388 4.881679 BFGS: 853 12:15:55 -412.668826 4.842151 BFGS: 854 12:15:55 -412.727083 4.802596 BFGS: 855 12:15:55 -412.786168 4.763797 BFGS: 856 12:15:55 -412.846097 4.725407 BFGS: 857 12:15:55 -412.906883 4.687637 BFGS: 858 12:15:55 -412.968541 4.650412 BFGS: 859 12:15:55 -413.031122 4.600691 BFGS: 860 12:15:55 -413.095238 4.538979 BFGS: 861 12:15:55 -413.159997 4.515475 BFGS: 862 12:15:55 -413.225813 4.468820 BFGS: 863 12:15:55 -413.292488 4.438342 BFGS: 864 12:15:55 -413.360181 4.398931 BFGS: 865 12:15:55 -413.428927 4.376554 BFGS: 866 12:15:56 -413.498841 4.337662 BFGS: 867 12:15:56 -413.569656 4.341482 BFGS: 868 12:15:56 -413.641727 4.303955 BFGS: 869 12:15:56 -413.714668 4.309107 BFGS: 870 12:15:56 -413.788855 4.286760 BFGS: 871 12:15:56 -413.864165 4.269911 BFGS: 872 12:15:56 -413.940483 4.262809 BFGS: 873 12:15:56 -414.017916 4.248646 BFGS: 874 12:15:56 -414.096436 4.239253 BFGS: 875 12:15:56 -414.176092 4.226293 BFGS: 876 12:15:56 -414.256969 4.215045 BFGS: 877 12:15:56 -414.339038 4.227904 BFGS: 878 12:15:56 -414.422399 4.204219 BFGS: 879 12:15:56 -414.506827 4.200250 BFGS: 880 12:15:56 -414.592511 4.180208 BFGS: 881 12:15:56 -414.679384 4.164483 BFGS: 882 12:15:56 -414.767955 4.146284 BFGS: 883 12:15:56 -414.858917 4.016930 BFGS: 884 12:15:56 -414.949422 4.127937 BFGS: 885 12:15:57 -415.040782 4.205276 BFGS: 886 12:15:57 -415.135506 4.011783 BFGS: 887 12:15:57 -415.230851 3.633877 BFGS: 888 12:15:57 -415.326870 3.627176 BFGS: 889 12:15:57 -415.424306 3.603997 BFGS: 890 12:15:57 -415.523046 3.574830 BFGS: 891 12:15:57 -415.623038 3.540790 BFGS: 892 12:15:57 -415.724255 3.502361 BFGS: 893 12:15:57 -415.826679 3.459627 BFGS: 894 12:15:57 -415.930295 3.412485 BFGS: 895 12:15:57 -416.035090 3.360746 BFGS: 896 12:15:57 -416.141506 3.282604 BFGS: 897 12:15:57 -416.248779 3.293564 BFGS: 898 12:15:57 -416.357372 3.226436 BFGS: 899 12:15:57 -416.467120 3.157301 BFGS: 900 12:15:57 -416.578000 3.080552 BFGS: 901 12:15:57 -416.689974 2.997192 BFGS: 902 12:15:57 -416.803009 2.907255 BFGS: 903 12:15:58 -416.917076 2.810726 BFGS: 904 12:15:58 -417.032200 2.707557 BFGS: 905 12:15:58 -417.148367 2.594470 BFGS: 906 12:15:58 -417.265425 2.478068 BFGS: 907 12:15:58 -417.383371 2.354774 BFGS: 908 12:15:58 -417.502208 2.236786 BFGS: 909 12:15:58 -417.622191 2.198743 BFGS: 910 12:15:58 -417.742737 2.214827 BFGS: 911 12:15:58 -417.863931 2.230422 BFGS: 912 12:15:58 -417.985660 2.244760 BFGS: 913 12:15:58 -418.107838 2.257472 BFGS: 914 12:15:58 -418.230441 2.269571 BFGS: 915 12:15:58 -418.353311 2.279908 BFGS: 916 12:15:58 -418.476214 2.288377 BFGS: 917 12:15:58 -418.598426 2.285910 BFGS: 918 12:15:58 -418.721119 2.292674 BFGS: 919 12:15:58 -418.842765 2.288498 BFGS: 920 12:15:58 -418.963871 2.284167 BFGS: 921 12:15:58 -419.083943 2.274799 BFGS: 922 12:15:59 -419.203202 2.270344 BFGS: 923 12:15:59 -419.322488 2.258283 BFGS: 924 12:15:59 -419.439586 2.239312 BFGS: 925 12:15:59 -419.554636 2.214934 BFGS: 926 12:15:59 -419.667547 2.185623 BFGS: 927 12:15:59 -419.778162 2.151605 BFGS: 928 12:15:59 -419.886301 2.112948 BFGS: 929 12:15:59 -419.991775 2.069697 BFGS: 930 12:15:59 -420.094397 2.022301 BFGS: 931 12:15:59 -420.194098 1.974330 BFGS: 932 12:15:59 -420.290550 1.917854 BFGS: 933 12:15:59 -420.383656 1.855376 BFGS: 934 12:15:59 -420.473289 1.790372 BFGS: 935 12:15:59 -420.559159 1.876194 BFGS: 936 12:15:59 -420.641190 2.007225 BFGS: 937 12:15:59 -420.719087 2.135848 BFGS: 938 12:15:59 -420.792737 2.272421 BFGS: 939 12:15:59 -420.861861 2.404882 BFGS: 940 12:16:00 -420.926343 2.537690 BFGS: 941 12:16:00 -420.986158 2.687361 BFGS: 942 12:16:00 -421.041050 2.836462 BFGS: 943 12:16:00 -421.090806 2.960553 BFGS: 944 12:16:00 -421.135208 3.123891 BFGS: 945 12:16:00 -421.174109 3.270837 BFGS: 946 12:16:00 -421.207214 3.437401 BFGS: 947 12:16:00 -421.234575 3.599429 BFGS: 948 12:16:00 -421.255758 3.772744 BFGS: 949 12:16:00 -421.270936 3.954970 BFGS: 950 12:16:00 -421.279923 4.149773 BFGS: 951 12:16:00 -421.282816 4.344899 BFGS: 952 12:16:00 -421.284173 4.326678 BFGS: 953 12:16:00 -421.286479 4.357437 BFGS: 954 12:16:00 -421.294744 4.291095 BFGS: 955 12:16:00 -421.303369 4.402516 BFGS: 956 12:16:00 -421.313693 4.317932 BFGS: 957 12:16:00 -421.325820 4.419543 BFGS: 958 12:16:01 -421.345973 4.307173 BFGS: 959 12:16:01 -421.383048 3.662906 BFGS: 960 12:16:01 -421.437497 2.194963 BFGS: 961 12:16:01 -421.480740 0.546193 BFGS: 962 12:16:01 -421.493010 0.228283 BFGS: 963 12:16:01 -421.494448 0.097470 BFGS: 964 12:16:01 -421.494536 0.020986 BFGS: 965 12:16:01 -421.494548 0.007088 BFGS: 966 12:16:01 -421.494550 0.003049 BFGS: 967 12:16:01 -421.494550 0.000771 BFGS: 968 12:16:01 -421.494550 0.000086 BFGS: 969 12:16:01 -421.494550 0.000028 BFGS: 970 12:16:01 -421.494550 0.000008 BFGS: 971 12:16:01 -421.494550 0.000001 BFGS: 972 12:16:01 -421.494550 0.000000 BFGS: 973 12:16:01 -421.494550 0.000000 BFGS: 974 12:16:01 -421.494550 0.000000 BFGS: 975 12:16:01 -421.494550 0.000000 Minimization converged after 975 steps. Maximum force component: 2.173594801985216e-09 eV/Angstrom Maximum stress component: 4.38603822742718e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 3.06251665e-29 3.86897812e-02] [6.66666667e-01 3.33333333e-01 3.72023115e-01] [3.33333333e-01 6.66666667e-01 7.05356448e-01] [9.15977209e-17 3.04079667e-28 7.76102209e-01] [6.66666667e-01 3.33333333e-01 1.09435542e-01] [3.33333333e-01 6.66666667e-01 4.42768876e-01] [3.40872326e-17 2.76278097e-28 5.44130398e-01] [6.66666667e-01 3.33333333e-01 8.77463732e-01] [3.33333333e-01 6.66666667e-01 2.10797065e-01] [1.07194043e-16 2.18937360e-28 9.07580678e-01] [6.66666667e-01 3.33333333e-01 2.40914012e-01] [3.33333333e-01 6.66666667e-01 5.74247345e-01] [4.96797968e-17 2.24150154e-28 6.75251301e-01] [6.66666667e-01 3.33333333e-01 8.58463385e-03] [3.33333333e-01 6.66666667e-01 3.41917967e-01] [1.16934609e-16 3.47519619e-28 9.75523374e-01] [6.66666667e-01 3.33333333e-01 3.08856707e-01] [3.33333333e-01 6.66666667e-01 6.42190041e-01] [8.57537808e-17 2.84966088e-28 7.38154384e-01] [6.66666667e-01 3.33333333e-01 7.14877178e-02] [3.33333333e-01 6.66666667e-01 4.04821051e-01] [2.82349923e-17 1.39007848e-28 4.76092013e-01] [6.66666667e-01 3.33333333e-01 8.09425347e-01] [3.33333333e-01 6.66666667e-01 1.42758680e-01] [1.01345380e-16 3.00604471e-28 8.44397938e-01] [6.66666667e-01 3.33333333e-01 1.77731271e-01] [3.33333333e-01 6.66666667e-01 5.11064604e-01] [4.38306448e-17 1.68547015e-28 6.07309575e-01] [6.66666667e-01 3.33333333e-01 9.40642908e-01] [3.33333333e-01 6.66666667e-01 2.73976241e-01]] cellpar = Cell([[2.096913236240606, 1.3468701654549538e-16, -8.682648781097654e-15], [-1.048456618120303, 1.8159801321162485, -1.5208369337136487e-15], [-9.022544454337184e-14, 2.532493349672858e-14, 55.59217048376945]]) forces = [[-1.54460588e-26 4.33589053e-27 9.51795452e-12] [-1.54475292e-26 4.33589053e-27 9.51795452e-12] [-1.54467940e-26 4.33589053e-27 9.51795452e-12] [ 3.65044632e-25 -1.02462571e-25 -2.24921290e-10] [ 3.65044632e-25 -1.02462571e-25 -2.24921290e-10] [ 3.65044632e-25 -1.02462571e-25 -2.24921290e-10] [ 3.17567850e-24 -8.91377872e-25 -1.95667962e-09] [ 3.17567409e-24 -8.91372779e-25 -1.95667962e-09] [ 3.17567850e-24 -8.91372779e-25 -1.95667962e-09] [-3.52772490e-24 9.90183087e-25 2.17359480e-09] [-3.52772049e-24 9.90177993e-25 2.17359480e-09] [-3.52771755e-24 9.90177993e-25 2.17359480e-09] [ 1.88130112e-24 -5.28060438e-25 -1.15914130e-09] [ 1.88129634e-24 -5.28055344e-25 -1.15914130e-09] [ 1.88128752e-24 -5.28065531e-25 -1.15914130e-09] [-1.29081165e-24 3.62311535e-25 7.95330208e-10] [-1.29081165e-24 3.62311535e-25 7.95330208e-10] [-1.29081165e-24 3.62311535e-25 7.95330208e-10] [-2.53447833e-24 7.11390180e-25 1.56161216e-09] [-2.53447833e-24 7.11390180e-25 1.56161216e-09] [-2.53447833e-24 7.11390180e-25 1.56161216e-09] [ 7.33060962e-25 -2.05759253e-25 -4.51673585e-10] [ 7.33060962e-25 -2.05759253e-25 -4.51673585e-10] [ 7.33060962e-25 -2.05759253e-25 -4.51673585e-10] [-2.64146732e-25 7.41420390e-26 1.62753315e-10] [-2.64146732e-25 7.41420390e-26 1.62753315e-10] [-2.64146732e-25 7.41420390e-26 1.62753315e-10] [ 1.47755806e-24 -4.14728459e-25 -9.10393514e-10] [ 1.47755806e-24 -4.14728459e-25 -9.10393514e-10] [ 1.47755806e-24 -4.14728459e-25 -9.10393514e-10]] stress = [-6.89421995e-12 -6.89421995e-12 -4.38603823e-11 -1.65949283e-25 -1.45162185e-25 1.50841586e-27] energy per atom = -14.049818341139376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1