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 10:39:11 -87.087406 3.261965 BFGS: 1 10:39:11 -87.531465 3.242238 BFGS: 2 10:39:11 -88.005620 3.220438 BFGS: 3 10:39:11 -88.477081 3.197766 BFGS: 4 10:39:11 -88.945555 3.174062 BFGS: 5 10:39:11 -89.410751 3.149173 BFGS: 6 10:39:11 -89.872377 3.122961 BFGS: 7 10:39:11 -90.330145 3.095297 BFGS: 8 10:39:11 -90.783764 3.066065 BFGS: 9 10:39:11 -91.232944 3.035159 BFGS: 10 10:39:11 -91.679334 3.018140 BFGS: 11 10:39:11 -92.122536 2.983773 BFGS: 12 10:39:11 -92.560455 2.949782 BFGS: 13 10:39:11 -92.992892 2.914019 BFGS: 14 10:39:11 -93.419233 2.873945 BFGS: 15 10:39:11 -93.839273 2.831545 BFGS: 16 10:39:11 -94.252691 2.786793 BFGS: 17 10:39:11 -94.659151 2.739643 BFGS: 18 10:39:11 -95.058300 2.690040 BFGS: 19 10:39:11 -95.449773 2.637915 BFGS: 20 10:39:11 -95.833190 2.583198 BFGS: 21 10:39:12 -96.208159 2.525810 BFGS: 22 10:39:12 -96.574274 2.465669 BFGS: 23 10:39:12 -96.931117 2.402690 BFGS: 24 10:39:12 -97.278292 2.337449 BFGS: 25 10:39:12 -97.615337 2.268539 BFGS: 26 10:39:12 -97.941776 2.196523 BFGS: 27 10:39:12 -98.257138 2.121306 BFGS: 28 10:39:12 -98.560937 2.042791 BFGS: 29 10:39:12 -98.852671 1.960878 BFGS: 30 10:39:12 -99.131825 1.875468 BFGS: 31 10:39:12 -99.397870 1.786459 BFGS: 32 10:39:12 -99.650502 1.696295 BFGS: 33 10:39:12 -99.889086 1.600117 BFGS: 34 10:39:12 -100.112866 1.499818 BFGS: 35 10:39:13 -100.321269 1.395446 BFGS: 36 10:39:13 -100.513698 1.286945 BFGS: 37 10:39:13 -100.689537 1.174226 BFGS: 38 10:39:13 -100.848160 1.057199 BFGS: 39 10:39:13 -100.988929 0.935780 BFGS: 40 10:39:13 -101.111199 0.809937 BFGS: 41 10:39:13 -101.214405 0.679823 BFGS: 42 10:39:13 -101.297833 0.544897 BFGS: 43 10:39:13 -101.360838 0.405494 BFGS: 44 10:39:13 -101.402834 0.261850 BFGS: 45 10:39:13 -101.423359 0.114676 BFGS: 46 10:39:13 -101.425585 0.046486 BFGS: 47 10:39:13 -101.425643 0.048055 BFGS: 48 10:39:13 -101.431158 0.163907 BFGS: 49 10:39:13 -101.435470 0.280632 BFGS: 50 10:39:13 -101.447414 0.306389 BFGS: 51 10:39:13 -101.462280 0.339166 BFGS: 52 10:39:13 -101.480293 0.374615 BFGS: 53 10:39:13 -101.501754 0.412838 BFGS: 54 10:39:13 -101.526805 0.454660 BFGS: 55 10:39:13 -101.555468 0.498565 BFGS: 56 10:39:13 -101.587641 0.539221 BFGS: 57 10:39:13 -101.623371 0.582229 BFGS: 58 10:39:13 -101.662570 0.626605 BFGS: 59 10:39:13 -101.705170 0.671372 BFGS: 60 10:39:13 -101.751140 0.715999 BFGS: 61 10:39:13 -101.800468 0.761294 BFGS: 62 10:39:13 -101.853132 0.807050 BFGS: 63 10:39:13 -101.909145 0.853499 BFGS: 64 10:39:13 -101.968471 0.900448 BFGS: 65 10:39:13 -102.031114 0.947934 BFGS: 66 10:39:13 -102.097073 0.996003 BFGS: 67 10:39:14 -102.166327 1.044542 BFGS: 68 10:39:14 -102.238894 1.093618 BFGS: 69 10:39:14 -102.314784 1.143244 BFGS: 70 10:39:14 -102.394008 1.193424 BFGS: 71 10:39:14 -102.476575 1.244163 BFGS: 72 10:39:14 -102.562497 1.295465 BFGS: 73 10:39:14 -102.651785 1.347335 BFGS: 74 10:39:14 -102.744454 1.399777 BFGS: 75 10:39:14 -102.840517 1.452797 BFGS: 76 10:39:14 -102.939989 1.506398 BFGS: 77 10:39:14 -103.042887 1.560588 BFGS: 78 10:39:14 -103.149227 1.615371 BFGS: 79 10:39:14 -103.259029 1.670755 BFGS: 80 10:39:14 -103.372386 1.728734 BFGS: 81 10:39:14 -103.489074 1.787233 BFGS: 82 10:39:14 -103.609440 1.848424 BFGS: 83 10:39:14 -103.733321 1.906455 BFGS: 84 10:39:14 -103.861033 1.965100 BFGS: 85 10:39:14 -103.992433 2.024331 BFGS: 86 10:39:14 -104.127492 2.084189 BFGS: 87 10:39:14 -104.266225 2.144700 BFGS: 88 10:39:14 -104.408654 2.205883 BFGS: 89 10:39:14 -104.554813 2.267752 BFGS: 90 10:39:14 -104.704737 2.330318 BFGS: 91 10:39:14 -104.858463 2.393594 BFGS: 92 10:39:14 -105.016034 2.457591 BFGS: 93 10:39:14 -105.177494 2.522320 BFGS: 94 10:39:14 -105.342892 2.587795 BFGS: 95 10:39:14 -105.512297 2.654690 BFGS: 96 10:39:14 -105.685729 2.721632 BFGS: 97 10:39:15 -105.863297 2.789419 BFGS: 98 10:39:15 -106.045051 2.858020 BFGS: 99 10:39:15 -106.231069 2.927445 BFGS: 100 10:39:15 -106.421435 2.997712 BFGS: 101 10:39:15 -106.616251 3.068841 BFGS: 102 10:39:15 -106.815630 3.140858 BFGS: 103 10:39:15 -107.019704 3.213787 BFGS: 104 10:39:15 -107.228627 3.288306 BFGS: 105 10:39:15 -107.442610 3.363211 BFGS: 106 10:39:15 -107.661884 3.439779 BFGS: 107 10:39:15 -107.886670 3.517458 BFGS: 108 10:39:15 -108.117326 3.595683 BFGS: 109 10:39:15 -108.354136 3.675017 BFGS: 110 10:39:15 -108.597592 3.755914 BFGS: 111 10:39:15 -108.848265 3.838149 BFGS: 112 10:39:15 -109.106903 3.921568 BFGS: 113 10:39:15 -109.374409 4.006646 BFGS: 114 10:39:15 -109.652007 4.097028 BFGS: 115 10:39:15 -109.941146 4.185383 BFGS: 116 10:39:15 -110.244170 4.286650 BFGS: 117 10:39:15 -110.564017 4.380804 BFGS: 118 10:39:15 -110.903430 4.477896 BFGS: 119 10:39:15 -111.266858 4.578718 BFGS: 120 10:39:15 -111.659820 4.683696 BFGS: 121 10:39:15 -112.089013 4.793162 BFGS: 122 10:39:15 -112.562313 4.915593 BFGS: 123 10:39:15 -113.087765 5.034669 BFGS: 124 10:39:15 -113.671897 5.155436 BFGS: 125 10:39:16 -114.322810 5.277613 BFGS: 126 10:39:16 -115.046262 5.399209 BFGS: 127 10:39:16 -115.846249 5.526774 BFGS: 128 10:39:16 -116.723667 5.648819 BFGS: 129 10:39:16 -117.677082 5.754298 BFGS: 130 10:39:16 -118.703336 5.850592 BFGS: 131 10:39:16 -119.789611 5.936932 BFGS: 132 10:39:16 -120.909321 6.017465 BFGS: 133 10:39:16 -121.993189 6.094573 BFGS: 134 10:39:16 -122.978153 6.186386 BFGS: 135 10:39:16 -123.930107 6.230455 BFGS: 136 10:39:16 -124.786547 6.255971 BFGS: 137 10:39:17 -125.574394 6.264903 BFGS: 138 10:39:17 -126.316421 6.261872 BFGS: 139 10:39:17 -127.026995 6.252581 BFGS: 140 10:39:17 -127.715191 6.237058 BFGS: 141 10:39:17 -128.388614 6.218835 BFGS: 142 10:39:17 -129.052470 6.198981 BFGS: 143 10:39:17 -129.710806 6.179419 BFGS: 144 10:39:17 -130.366215 6.157260 BFGS: 145 10:39:17 -131.022231 6.133470 BFGS: 146 10:39:17 -131.684144 6.106959 BFGS: 147 10:39:17 -132.348832 6.077912 BFGS: 148 10:39:18 -133.018079 6.054062 BFGS: 149 10:39:18 -133.691615 6.018485 BFGS: 150 10:39:18 -134.372676 5.978798 BFGS: 151 10:39:18 -135.062541 5.934615 BFGS: 152 10:39:18 -135.762505 5.885542 BFGS: 153 10:39:18 -136.473902 5.831407 BFGS: 154 10:39:18 -137.198149 5.778160 BFGS: 155 10:39:18 -137.935230 5.713968 BFGS: 156 10:39:18 -138.688078 5.641842 BFGS: 157 10:39:18 -139.458345 5.562230 BFGS: 158 10:39:18 -140.247839 5.475153 BFGS: 159 10:39:18 -141.058332 5.381651 BFGS: 160 10:39:18 -141.891693 5.285144 BFGS: 161 10:39:18 -142.747484 5.173047 BFGS: 162 10:39:18 -143.629496 5.051596 BFGS: 163 10:39:18 -144.539673 4.929777 BFGS: 164 10:39:18 -145.477672 4.971298 BFGS: 165 10:39:18 -146.445626 5.068841 BFGS: 166 10:39:18 -147.442872 5.161486 BFGS: 167 10:39:19 -148.469302 5.250203 BFGS: 168 10:39:19 -149.522604 5.333790 BFGS: 169 10:39:19 -150.599837 5.411532 BFGS: 170 10:39:19 -151.696346 5.482549 BFGS: 171 10:39:19 -152.806366 5.546111 BFGS: 172 10:39:19 -153.923482 5.601743 BFGS: 173 10:39:19 -155.041351 5.649334 BFGS: 174 10:39:19 -156.154324 5.689136 BFGS: 175 10:39:19 -157.258956 5.788756 BFGS: 176 10:39:19 -158.351297 6.015906 BFGS: 177 10:39:19 -159.432825 6.238987 BFGS: 178 10:39:19 -160.503218 6.458852 BFGS: 179 10:39:20 -161.565828 6.676570 BFGS: 180 10:39:20 -162.621422 6.885910 BFGS: 181 10:39:20 -163.663277 7.091567 BFGS: 182 10:39:20 -164.702103 7.284622 BFGS: 183 10:39:20 -165.738046 7.471250 BFGS: 184 10:39:20 -166.771389 7.645832 BFGS: 185 10:39:20 -167.801558 7.809374 BFGS: 186 10:39:20 -168.827678 7.959549 BFGS: 187 10:39:20 -169.848987 8.096890 BFGS: 188 10:39:20 -170.863600 8.217331 BFGS: 189 10:39:21 -171.868867 8.321252 BFGS: 190 10:39:21 -172.862625 8.409172 BFGS: 191 10:39:21 -173.842858 8.480010 BFGS: 192 10:39:21 -174.807589 8.536858 BFGS: 193 10:39:21 -175.754721 8.573748 BFGS: 194 10:39:21 -176.683599 8.598531 BFGS: 195 10:39:21 -177.593843 8.606464 BFGS: 196 10:39:21 -178.485244 8.615930 BFGS: 197 10:39:21 -179.361159 8.587623 BFGS: 198 10:39:21 -180.219263 8.567069 BFGS: 199 10:39:21 -181.060794 8.521411 BFGS: 200 10:39:21 -181.885924 8.480556 BFGS: 201 10:39:21 -182.697221 8.415392 BFGS: 202 10:39:21 -183.495139 8.355424 BFGS: 203 10:39:21 -184.281992 8.274076 BFGS: 204 10:39:21 -185.058545 8.197435 BFGS: 205 10:39:21 -185.826557 8.101593 BFGS: 206 10:39:21 -186.587359 8.011361 BFGS: 207 10:39:21 -187.340573 7.900522 BFGS: 208 10:39:21 -188.089377 7.800420 BFGS: 209 10:39:22 -188.835902 7.679522 BFGS: 210 10:39:22 -189.580205 7.562236 BFGS: 211 10:39:22 -190.325176 7.441532 BFGS: 212 10:39:22 -191.070715 7.439098 BFGS: 213 10:39:22 -191.816618 7.444539 BFGS: 214 10:39:22 -192.566212 7.436077 BFGS: 215 10:39:22 -193.322004 7.422082 BFGS: 216 10:39:22 -194.085627 7.394495 BFGS: 217 10:39:22 -194.860977 7.357960 BFGS: 218 10:39:22 -195.648601 7.306515 BFGS: 219 10:39:22 -196.457423 7.246875 BFGS: 220 10:39:23 -197.292044 7.168073 BFGS: 221 10:39:23 -198.159930 7.079883 BFGS: 222 10:39:23 -199.051548 6.976655 BFGS: 223 10:39:23 -199.925954 6.867540 BFGS: 224 10:39:23 -200.792833 6.753654 BFGS: 225 10:39:23 -201.648853 6.634326 BFGS: 226 10:39:23 -202.506056 6.513567 BFGS: 227 10:39:23 -203.370225 6.388268 BFGS: 228 10:39:23 -204.245679 6.259232 BFGS: 229 10:39:24 -205.135837 6.125945 BFGS: 230 10:39:24 -206.045132 5.989163 BFGS: 231 10:39:24 -206.976886 5.848936 BFGS: 232 10:39:24 -207.933645 5.705651 BFGS: 233 10:39:24 -208.916721 5.559776 BFGS: 234 10:39:24 -209.928660 5.412296 BFGS: 235 10:39:24 -210.961939 5.262943 BFGS: 236 10:39:24 -212.015426 5.154920 BFGS: 237 10:39:24 -213.073998 5.311783 BFGS: 238 10:39:24 -214.133077 5.491947 BFGS: 239 10:39:25 -215.221192 5.697476 BFGS: 240 10:39:25 -216.392233 5.932128 BFGS: 241 10:39:25 -217.689038 6.211821 BFGS: 242 10:39:25 -219.154960 6.546218 BFGS: 243 10:39:25 -220.816371 6.942455 BFGS: 244 10:39:25 -222.674874 7.383032 BFGS: 245 10:39:25 -224.716859 7.862436 BFGS: 246 10:39:25 -226.907883 8.366601 BFGS: 247 10:39:25 -229.164861 8.859365 BFGS: 248 10:39:25 -231.446645 9.328295 BFGS: 249 10:39:25 -233.661108 9.748830 BFGS: 250 10:39:25 -235.709765 10.102371 BFGS: 251 10:39:25 -237.522986 10.383345 BFGS: 252 10:39:25 -239.059868 10.596096 BFGS: 253 10:39:25 -240.310672 10.752393 BFGS: 254 10:39:25 -241.216765 10.860575 BFGS: 255 10:39:25 -241.912192 10.937003 BFGS: 256 10:39:26 -242.493936 10.995683 BFGS: 257 10:39:26 -243.009736 11.043338 BFGS: 258 10:39:26 -243.483565 11.079623 BFGS: 259 10:39:26 -243.933234 11.105876 BFGS: 260 10:39:26 -244.371389 11.120965 BFGS: 261 10:39:26 -244.808087 11.122923 BFGS: 262 10:39:26 -245.253760 11.109077 BFGS: 263 10:39:26 -245.716774 11.076123 BFGS: 264 10:39:27 -246.211223 11.019327 BFGS: 265 10:39:27 -246.752593 10.932190 BFGS: 266 10:39:27 -247.361428 10.805340 BFGS: 267 10:39:27 -248.067302 10.624205 BFGS: 268 10:39:27 -248.911391 10.365433 BFGS: 269 10:39:27 -249.961674 9.987456 BFGS: 270 10:39:27 -251.178015 9.486850 BFGS: 271 10:39:27 -252.550386 8.867860 BFGS: 272 10:39:27 -254.109913 8.096644 BFGS: 273 10:39:27 -255.902090 7.373775 BFGS: 274 10:39:28 -257.644727 7.328965 BFGS: 275 10:39:28 -259.318221 7.280295 BFGS: 276 10:39:28 -260.925160 7.722602 BFGS: 277 10:39:28 -262.244735 8.052166 BFGS: 278 10:39:28 -263.416569 8.274250 BFGS: 279 10:39:28 -264.508901 8.427153 BFGS: 280 10:39:28 -265.558734 8.531075 BFGS: 281 10:39:29 -266.584875 8.596816 BFGS: 282 10:39:29 -267.594951 8.621912 BFGS: 283 10:39:29 -268.589650 8.627441 BFGS: 284 10:39:29 -269.584204 8.609232 BFGS: 285 10:39:29 -270.579326 8.568305 BFGS: 286 10:39:29 -271.566847 8.503523 BFGS: 287 10:39:29 -272.547761 8.418754 BFGS: 288 10:39:29 -273.520263 8.312865 BFGS: 289 10:39:30 -274.479789 8.185796 BFGS: 290 10:39:30 -275.407625 8.037948 BFGS: 291 10:39:30 -276.319683 7.872121 BFGS: 292 10:39:30 -277.207343 7.687603 BFGS: 293 10:39:30 -278.069324 7.486679 BFGS: 294 10:39:30 -278.904497 7.272498 BFGS: 295 10:39:30 -279.722227 7.117011 BFGS: 296 10:39:30 -280.479309 6.994716 BFGS: 297 10:39:30 -281.181418 6.841237 BFGS: 298 10:39:30 -281.840540 6.654444 BFGS: 299 10:39:31 -282.465033 6.433076 BFGS: 300 10:39:31 -283.060036 6.175993 BFGS: 301 10:39:31 -283.628028 5.931028 BFGS: 302 10:39:31 -284.169431 5.778378 BFGS: 303 10:39:31 -284.683384 5.622591 BFGS: 304 10:39:31 -285.168643 5.454162 BFGS: 305 10:39:31 -285.624833 5.260293 BFGS: 306 10:39:31 -286.054224 5.023043 BFGS: 307 10:39:31 -286.464090 4.715278 BFGS: 308 10:39:31 -286.871525 4.289499 BFGS: 309 10:39:31 -287.317562 3.630649 BFGS: 310 10:39:31 -287.737685 2.900401 BFGS: 311 10:39:31 -288.228467 2.122522 BFGS: 312 10:39:31 -288.690437 2.157046 BFGS: 313 10:39:31 -289.004007 2.156226 BFGS: 314 10:39:31 -289.261536 1.960223 BFGS: 315 10:39:31 -289.421847 1.817314 BFGS: 316 10:39:32 -289.523691 1.532358 BFGS: 317 10:39:32 -289.604090 1.122204 BFGS: 318 10:39:32 -289.687389 1.286086 BFGS: 319 10:39:32 -289.781403 1.484525 BFGS: 320 10:39:32 -289.878746 1.497935 BFGS: 321 10:39:32 -289.969073 1.359173 BFGS: 322 10:39:32 -290.051583 1.198419 BFGS: 323 10:39:32 -290.129531 1.189377 BFGS: 324 10:39:32 -290.184901 1.155566 BFGS: 325 10:39:32 -290.246410 1.280944 BFGS: 326 10:39:32 -290.290877 1.244609 BFGS: 327 10:39:32 -290.322671 1.095074 BFGS: 328 10:39:32 -290.347494 1.044010 BFGS: 329 10:39:32 -290.368179 1.118201 BFGS: 330 10:39:32 -290.386101 1.132259 BFGS: 331 10:39:32 -290.401551 1.130962 BFGS: 332 10:39:32 -290.411110 1.060682 BFGS: 333 10:39:33 -290.415771 0.984769 BFGS: 334 10:39:33 -290.417923 0.934912 BFGS: 335 10:39:33 -290.418913 0.935464 BFGS: 336 10:39:33 -290.419374 0.966351 BFGS: 337 10:39:33 -290.419599 0.982742 BFGS: 338 10:39:33 -290.419700 0.987537 BFGS: 339 10:39:33 -290.419747 0.987932 BFGS: 340 10:39:33 -290.419764 0.986435 BFGS: 341 10:39:33 -290.419778 0.983066 BFGS: 342 10:39:33 -290.419783 0.981910 BFGS: 343 10:39:33 -290.419816 0.976270 BFGS: 344 10:39:33 -290.419873 0.969984 BFGS: 345 10:39:33 -290.420035 0.958628 BFGS: 346 10:39:33 -290.420420 0.941825 BFGS: 347 10:39:33 -290.421416 0.931732 BFGS: 348 10:39:33 -290.423933 0.912384 BFGS: 349 10:39:33 -290.430346 0.872594 BFGS: 350 10:39:33 -290.445471 0.819244 BFGS: 351 10:39:33 -290.483011 0.839139 BFGS: 352 10:39:33 -290.551013 0.886451 BFGS: 353 10:39:33 -290.651198 0.719039 BFGS: 354 10:39:33 -290.722345 0.331219 BFGS: 355 10:39:33 -290.743058 0.123107 BFGS: 356 10:39:33 -290.745558 0.023998 BFGS: 357 10:39:34 -290.745656 0.002654 BFGS: 358 10:39:34 -290.745657 0.000579 BFGS: 359 10:39:34 -290.745658 0.000248 BFGS: 360 10:39:34 -290.745658 0.000082 BFGS: 361 10:39:34 -290.745658 0.000019 BFGS: 362 10:39:34 -290.745658 0.000003 BFGS: 363 10:39:35 -290.745658 0.000001 BFGS: 364 10:39:35 -290.745658 0.000000 BFGS: 365 10:39:35 -290.745658 0.000000 BFGS: 366 10:39:36 -290.745658 0.000000 Minimization converged after 366 steps. Maximum force component: 6.671260097114952e-09 eV/Angstrom Maximum stress component: 3.064111450699929e-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 = [[4.33677333e-30 8.52927769e-30 6.33795968e-02] [6.66666667e-01 3.33333333e-01 3.96712930e-01] [3.33333333e-01 6.66666667e-01 7.30046263e-01] [1.00000000e+00 0.00000000e+00 7.48468492e-01] [6.66666667e-01 3.33333333e-01 8.18018253e-02] [3.33333333e-01 6.66666667e-01 4.15135159e-01] [1.00000000e+00 7.24988604e-29 5.94471770e-01] [6.66666667e-01 3.33333333e-01 9.27805103e-01] [3.33333333e-01 6.66666667e-01 2.61138437e-01] [1.00000000e+00 0.00000000e+00 9.06186004e-01] [6.66666667e-01 3.33333333e-01 2.39519338e-01] [3.33333333e-01 6.66666667e-01 5.72852671e-01] [0.00000000e+00 2.98524719e-29 3.75110201e-01] [6.66666667e-01 3.33333333e-01 7.08443534e-01] [3.33333333e-01 6.66666667e-01 4.17768676e-02] [5.84265660e-18 0.00000000e+00 9.84723370e-01] [6.66666667e-01 3.33333333e-01 3.18056704e-01] [3.33333333e-01 6.66666667e-01 6.51390037e-01] [1.00000000e+00 5.54403050e-29 6.73200716e-01] [6.66666667e-01 3.33333333e-01 6.53404890e-03] [3.33333333e-01 6.66666667e-01 3.39867382e-01] [1.00000000e+00 7.67634992e-29 4.53478519e-01] [6.66666667e-01 3.33333333e-01 7.86811853e-01] [3.33333333e-01 6.66666667e-01 1.20145186e-01] [1.00000000e+00 6.82342215e-29 8.27833548e-01] [6.66666667e-01 3.33333333e-01 1.61166881e-01] [3.33333333e-01 6.66666667e-01 4.94500214e-01] [0.00000000e+00 1.70585554e-29 2.90101385e-01] [6.66666667e-01 3.33333333e-01 6.23434718e-01] [3.33333333e-01 6.66666667e-01 9.56768051e-01]] cellpar = Cell([[3.417492153852198, 6.139121478522206e-17, 3.2600353330839623e-16], [-1.708746076926099, 2.9596350224700037, 1.1761605513138658e-14], [3.55772387355273e-15, 1.6131589874956945e-13, 27.460683897019937]]) forces = [[-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [-1.68796905e-25 -7.65366436e-24 -1.30287752e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [ 2.43406306e-25 1.10366370e-23 1.87875840e-09] [-4.82924450e-25 -2.18963067e-23 -3.72739462e-09] [-4.82929242e-25 -2.18962901e-23 -3.72739462e-09] [-4.82919657e-25 -2.18963067e-23 -3.72739462e-09] [ 2.62915115e-25 1.19212141e-23 2.02933930e-09] [ 2.62915115e-25 1.19212141e-23 2.02933930e-09] [ 2.62912719e-25 1.19212141e-23 2.02933930e-09] [-7.04145204e-25 -3.19276651e-23 -5.43502238e-09] [-7.04145204e-25 -3.19276651e-23 -5.43502238e-09] [-7.04146402e-25 -3.19276651e-23 -5.43502238e-09] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-1.16630073e-25 -5.28917853e-24 -9.00370049e-10] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [-2.78902520e-25 -1.26461222e-23 -2.15273985e-09] [ 4.95590607e-25 2.24713452e-23 3.82527998e-09] [ 4.95591805e-25 2.24713441e-23 3.82527998e-09] [ 4.95591805e-25 2.24713441e-23 3.82527998e-09] [-1.14817136e-25 -5.20614607e-24 -8.86237970e-10] [-1.14817136e-25 -5.20614503e-24 -8.86237970e-10] [-1.14817136e-25 -5.20614503e-24 -8.86237970e-10] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09] [ 8.64308457e-25 3.91898586e-23 6.67126010e-09]] stress = [ 3.06411145e-10 3.06411145e-10 2.98825493e-11 -1.96788877e-24 3.97213287e-26 1.26142954e-25] energy per atom = -9.6915219177806 =============================================== ==== 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 10:39:38 -87.142604 3.304079 BFGS: 1 10:39:39 -87.589246 3.284361 BFGS: 2 10:39:39 -88.060104 3.262958 BFGS: 3 10:39:39 -88.528321 3.240801 BFGS: 4 10:39:39 -88.993598 3.217715 BFGS: 5 10:39:39 -89.455640 3.193538 BFGS: 6 10:39:39 -89.914154 3.168123 BFGS: 7 10:39:39 -90.368850 3.141338 BFGS: 8 10:39:39 -90.819441 3.113064 BFGS: 9 10:39:39 -91.265640 3.083195 BFGS: 10 10:39:39 -91.708725 3.051633 BFGS: 11 10:39:39 -92.149201 3.023544 BFGS: 12 10:39:39 -92.584117 2.990664 BFGS: 13 10:39:39 -93.013676 2.957267 BFGS: 14 10:39:39 -93.437162 2.918585 BFGS: 15 10:39:40 -93.854412 2.877628 BFGS: 16 10:39:40 -94.265123 2.834390 BFGS: 17 10:39:40 -94.668971 2.788843 BFGS: 18 10:39:40 -95.065620 2.740944 BFGS: 19 10:39:40 -95.454718 2.690641 BFGS: 20 10:39:40 -95.835903 2.637871 BFGS: 21 10:39:40 -96.208799 2.582569 BFGS: 22 10:39:40 -96.573020 2.524666 BFGS: 23 10:39:40 -96.928167 2.464089 BFGS: 24 10:39:40 -97.273858 2.401757 BFGS: 25 10:39:40 -97.609732 2.335955 BFGS: 26 10:39:40 -97.935266 2.266930 BFGS: 27 10:39:40 -98.250024 2.194933 BFGS: 28 10:39:40 -98.553555 2.119885 BFGS: 29 10:39:40 -98.845392 2.041710 BFGS: 30 10:39:40 -99.125061 1.960332 BFGS: 31 10:39:40 -99.392077 1.875677 BFGS: 32 10:39:40 -99.646070 1.790913 BFGS: 33 10:39:40 -99.887096 1.701911 BFGS: 34 10:39:41 -100.113925 1.607291 BFGS: 35 10:39:41 -100.326067 1.508982 BFGS: 36 10:39:41 -100.523010 1.407041 BFGS: 37 10:39:41 -100.704230 1.301462 BFGS: 38 10:39:41 -100.869205 1.192227 BFGS: 39 10:39:41 -101.017413 1.079337 BFGS: 40 10:39:41 -101.148345 0.962818 BFGS: 41 10:39:41 -101.261521 0.842861 BFGS: 42 10:39:41 -101.356548 0.719440 BFGS: 43 10:39:42 -101.432948 0.592743 BFGS: 44 10:39:42 -101.490394 0.463287 BFGS: 45 10:39:42 -101.528727 0.331911 BFGS: 46 10:39:42 -101.548146 0.200548 BFGS: 47 10:39:42 -101.551363 0.127139 BFGS: 48 10:39:42 -101.551844 0.125432 BFGS: 49 10:39:42 -101.559387 0.147343 BFGS: 50 10:39:42 -101.565929 0.213692 BFGS: 51 10:39:42 -101.586194 0.221702 BFGS: 52 10:39:42 -101.612688 0.333410 BFGS: 53 10:39:43 -101.637618 0.384833 BFGS: 54 10:39:43 -101.664853 0.420599 BFGS: 55 10:39:43 -101.695890 0.461095 BFGS: 56 10:39:43 -101.730587 0.504842 BFGS: 57 10:39:43 -101.768905 0.552554 BFGS: 58 10:39:43 -101.810789 0.599545 BFGS: 59 10:39:43 -101.856379 0.647685 BFGS: 60 10:39:43 -101.905606 0.697649 BFGS: 61 10:39:43 -101.958405 0.747637 BFGS: 62 10:39:43 -102.014845 0.798565 BFGS: 63 10:39:44 -102.074886 0.850227 BFGS: 64 10:39:44 -102.138548 0.902613 BFGS: 65 10:39:44 -102.205847 0.955620 BFGS: 66 10:39:44 -102.276836 1.009427 BFGS: 67 10:39:44 -102.351493 1.063957 BFGS: 68 10:39:44 -102.429813 1.119175 BFGS: 69 10:39:44 -102.511813 1.175039 BFGS: 70 10:39:44 -102.597532 1.231600 BFGS: 71 10:39:44 -102.686992 1.288864 BFGS: 72 10:39:44 -102.780222 1.346845 BFGS: 73 10:39:45 -102.877250 1.405557 BFGS: 74 10:39:45 -102.978110 1.465017 BFGS: 75 10:39:45 -103.082839 1.525243 BFGS: 76 10:39:45 -103.191474 1.586253 BFGS: 77 10:39:45 -103.304057 1.648066 BFGS: 78 10:39:45 -103.420681 1.712689 BFGS: 79 10:39:45 -103.541514 1.776700 BFGS: 80 10:39:45 -103.666338 1.843077 BFGS: 81 10:39:45 -103.795615 1.910840 BFGS: 82 10:39:45 -103.929124 1.977591 BFGS: 83 10:39:46 -104.066765 2.044690 BFGS: 84 10:39:46 -104.208772 2.112687 BFGS: 85 10:39:46 -104.355392 2.185688 BFGS: 86 10:39:46 -104.506981 2.257085 BFGS: 87 10:39:46 -104.662692 2.328350 BFGS: 88 10:39:46 -104.823089 2.400529 BFGS: 89 10:39:46 -104.988325 2.473833 BFGS: 90 10:39:46 -105.158527 2.548345 BFGS: 91 10:39:46 -105.333830 2.624118 BFGS: 92 10:39:47 -105.514379 2.701201 BFGS: 93 10:39:47 -105.700334 2.779647 BFGS: 94 10:39:47 -105.891874 2.859508 BFGS: 95 10:39:47 -106.089195 2.940845 BFGS: 96 10:39:47 -106.292516 3.023723 BFGS: 97 10:39:47 -106.502083 3.108216 BFGS: 98 10:39:47 -106.718172 3.194404 BFGS: 99 10:39:47 -106.941095 3.282379 BFGS: 100 10:39:47 -107.171210 3.372247 BFGS: 101 10:39:48 -107.408926 3.464130 BFGS: 102 10:39:48 -107.654722 3.558173 BFGS: 103 10:39:48 -107.909221 3.655856 BFGS: 104 10:39:48 -108.173514 3.755605 BFGS: 105 10:39:48 -108.448017 3.857847 BFGS: 106 10:39:48 -108.733675 3.963254 BFGS: 107 10:39:48 -109.031991 4.072511 BFGS: 108 10:39:48 -109.345357 4.193650 BFGS: 109 10:39:48 -109.681382 4.317367 BFGS: 110 10:39:48 -110.051711 4.460653 BFGS: 111 10:39:49 -110.338529 4.594760 BFGS: 112 10:39:49 -110.676444 4.692214 BFGS: 113 10:39:49 -111.024430 4.788962 BFGS: 114 10:39:49 -111.389996 4.889343 BFGS: 115 10:39:49 -111.775465 4.992749 BFGS: 116 10:39:49 -112.183779 5.099386 BFGS: 117 10:39:49 -112.618683 5.209241 BFGS: 118 10:39:49 -113.084930 5.322342 BFGS: 119 10:39:49 -113.589064 5.447589 BFGS: 120 10:39:50 -114.139870 5.567440 BFGS: 121 10:39:50 -114.744237 5.693268 BFGS: 122 10:39:50 -115.414192 5.818432 BFGS: 123 10:39:50 -116.161612 5.945402 BFGS: 124 10:39:50 -116.999498 6.076005 BFGS: 125 10:39:50 -117.937833 6.201501 BFGS: 126 10:39:50 -118.980513 6.322709 BFGS: 127 10:39:50 -120.114884 6.439289 BFGS: 128 10:39:50 -120.758339 6.511979 BFGS: 129 10:39:50 -121.461579 6.570274 BFGS: 130 10:39:51 -122.099324 6.608651 BFGS: 131 10:39:51 -122.751554 6.631758 BFGS: 132 10:39:51 -123.428207 6.642947 BFGS: 133 10:39:51 -124.135861 6.633336 BFGS: 134 10:39:51 -124.863030 6.609729 BFGS: 135 10:39:51 -125.564135 6.574772 BFGS: 136 10:39:51 -126.244639 6.526819 BFGS: 137 10:39:51 -126.910295 6.462820 BFGS: 138 10:39:51 -127.566038 6.385731 BFGS: 139 10:39:52 -128.214090 6.295396 BFGS: 140 10:39:52 -128.855848 6.191774 BFGS: 141 10:39:52 -129.492146 6.075038 BFGS: 142 10:39:52 -130.123467 5.945593 BFGS: 143 10:39:52 -130.750144 5.804487 BFGS: 144 10:39:52 -131.372223 5.653320 BFGS: 145 10:39:52 -131.989760 5.489227 BFGS: 146 10:39:52 -132.603140 5.314290 BFGS: 147 10:39:52 -133.212304 5.128552 BFGS: 148 10:39:53 -133.817086 4.931794 BFGS: 149 10:39:53 -134.417200 4.723567 BFGS: 150 10:39:53 -135.012252 4.503243 BFGS: 151 10:39:53 -135.601776 4.270070 BFGS: 152 10:39:53 -136.185325 4.281990 BFGS: 153 10:39:53 -136.760948 4.367071 BFGS: 154 10:39:53 -137.330407 4.449746 BFGS: 155 10:39:53 -137.892790 4.529093 BFGS: 156 10:39:53 -138.447876 4.605679 BFGS: 157 10:39:53 -138.995532 4.679474 BFGS: 158 10:39:54 -139.535793 4.750429 BFGS: 159 10:39:54 -140.068902 4.818476 BFGS: 160 10:39:54 -140.595286 4.883771 BFGS: 161 10:39:54 -141.115629 4.945908 BFGS: 162 10:39:54 -141.631269 5.004795 BFGS: 163 10:39:54 -142.142132 5.059897 BFGS: 164 10:39:54 -142.649896 5.110214 BFGS: 165 10:39:54 -143.158356 5.157129 BFGS: 166 10:39:55 -143.668230 5.198184 BFGS: 167 10:39:55 -144.185046 5.234086 BFGS: 168 10:39:55 -144.712408 5.263900 BFGS: 169 10:39:55 -145.250490 5.306005 BFGS: 170 10:39:55 -145.748495 5.317928 BFGS: 171 10:39:55 -146.219373 5.321111 BFGS: 172 10:39:55 -146.670334 5.316494 BFGS: 173 10:39:55 -147.106856 5.304674 BFGS: 174 10:39:55 -147.533006 5.409140 BFGS: 175 10:39:56 -147.951925 5.775836 BFGS: 176 10:39:56 -148.365907 6.110826 BFGS: 177 10:39:56 -148.776689 6.415627 BFGS: 178 10:39:56 -149.185505 6.693400 BFGS: 179 10:39:56 -149.593432 6.945125 BFGS: 180 10:39:56 -150.001336 7.172256 BFGS: 181 10:39:56 -150.409978 7.376051 BFGS: 182 10:39:57 -150.820080 7.557632 BFGS: 183 10:39:57 -151.232364 7.717981 BFGS: 184 10:39:57 -151.647595 7.858020 BFGS: 185 10:39:57 -152.066595 7.978584 BFGS: 186 10:39:57 -152.490273 8.080537 BFGS: 187 10:39:57 -152.920130 8.158279 BFGS: 188 10:39:57 -153.355169 8.221077 BFGS: 189 10:39:57 -153.795803 8.275264 BFGS: 190 10:39:58 -154.246090 8.313990 BFGS: 191 10:39:58 -154.707198 8.340060 BFGS: 192 10:39:58 -155.179686 8.352008 BFGS: 193 10:39:58 -155.665870 8.352658 BFGS: 194 10:39:58 -156.161900 8.346411 BFGS: 195 10:39:58 -156.672475 8.342224 BFGS: 196 10:39:58 -157.195214 8.326260 BFGS: 197 10:39:58 -157.732442 8.320085 BFGS: 198 10:39:59 -158.279913 8.306836 BFGS: 199 10:39:59 -158.832692 8.303940 BFGS: 200 10:39:59 -159.389439 8.304117 BFGS: 201 10:39:59 -159.957965 8.308011 BFGS: 202 10:39:59 -160.546494 8.314558 BFGS: 203 10:39:59 -161.159727 8.324089 BFGS: 204 10:39:59 -161.801908 8.340623 BFGS: 205 10:39:59 -162.474543 8.359860 BFGS: 206 10:39:59 -163.175375 8.394660 BFGS: 207 10:40:00 -163.902679 8.418216 BFGS: 208 10:40:00 -164.646770 8.453704 BFGS: 209 10:40:00 -165.399643 8.496885 BFGS: 210 10:40:00 -166.142285 8.548603 BFGS: 211 10:40:00 -167.003655 8.665801 BFGS: 212 10:40:00 -167.966117 8.752464 BFGS: 213 10:40:00 -168.932874 8.796211 BFGS: 214 10:40:00 -169.884050 8.791427 BFGS: 215 10:40:00 -170.811596 8.728325 BFGS: 216 10:40:01 -171.708311 8.626730 BFGS: 217 10:40:01 -172.576317 8.470231 BFGS: 218 10:40:01 -173.412688 8.256852 BFGS: 219 10:40:01 -174.174560 8.000889 BFGS: 220 10:40:01 -174.848852 7.725035 BFGS: 221 10:40:01 -175.450924 7.429845 BFGS: 222 10:40:01 -175.997174 7.101466 BFGS: 223 10:40:01 -176.500559 6.761788 BFGS: 224 10:40:02 -176.973228 6.414542 BFGS: 225 10:40:02 -177.432270 6.077008 BFGS: 226 10:40:02 -177.922094 5.768704 BFGS: 227 10:40:02 -178.584191 5.742201 BFGS: 228 10:40:02 -179.282892 5.877451 BFGS: 229 10:40:02 -179.762412 5.817177 BFGS: 230 10:40:02 -180.170756 5.436449 BFGS: 231 10:40:02 -180.582495 5.454373 BFGS: 232 10:40:03 -180.980836 5.748281 BFGS: 233 10:40:03 -181.389384 6.067781 BFGS: 234 10:40:03 -181.817158 6.418523 BFGS: 235 10:40:03 -182.278551 6.816020 BFGS: 236 10:40:03 -182.785758 7.264174 BFGS: 237 10:40:03 -183.362293 7.753292 BFGS: 238 10:40:03 -183.916063 8.256435 BFGS: 239 10:40:03 -184.492704 8.715396 BFGS: 240 10:40:04 -185.051184 9.178494 BFGS: 241 10:40:04 -185.596047 9.626744 BFGS: 242 10:40:04 -186.133788 10.056892 BFGS: 243 10:40:04 -186.667786 10.467410 BFGS: 244 10:40:04 -187.200617 10.857692 BFGS: 245 10:40:04 -187.734402 11.227490 BFGS: 246 10:40:04 -188.271167 11.576342 BFGS: 247 10:40:04 -188.812789 11.902316 BFGS: 248 10:40:05 -189.360574 12.204872 BFGS: 249 10:40:05 -189.915724 12.482820 BFGS: 250 10:40:05 -190.479323 12.735033 BFGS: 251 10:40:05 -191.052207 12.960319 BFGS: 252 10:40:05 -191.634916 13.157631 BFGS: 253 10:40:05 -192.227690 13.325970 BFGS: 254 10:40:05 -192.815415 13.461568 BFGS: 255 10:40:06 -193.392225 13.565159 BFGS: 256 10:40:06 -193.957452 13.640866 BFGS: 257 10:40:06 -194.512769 13.683879 BFGS: 258 10:40:06 -195.057497 13.709948 BFGS: 259 10:40:06 -195.593104 13.706729 BFGS: 260 10:40:06 -196.117124 13.697527 BFGS: 261 10:40:06 -196.633306 13.647027 BFGS: 262 10:40:06 -197.248154 13.304061 BFGS: 263 10:40:07 -197.738806 13.251326 BFGS: 264 10:40:07 -198.222365 13.161090 BFGS: 265 10:40:07 -198.693994 13.059556 BFGS: 266 10:40:07 -199.157356 12.943929 BFGS: 267 10:40:07 -199.613082 12.823669 BFGS: 268 10:40:07 -200.064501 12.690766 BFGS: 269 10:40:07 -200.511152 12.548282 BFGS: 270 10:40:08 -200.953957 12.396388 BFGS: 271 10:40:08 -201.391344 12.235271 BFGS: 272 10:40:08 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BFGS: 593 10:40:54 -408.220630 0.700071 BFGS: 594 10:40:54 -408.222570 0.717562 BFGS: 595 10:40:54 -408.227604 0.744805 BFGS: 596 10:40:54 -408.240841 0.789946 BFGS: 597 10:40:54 -408.276668 0.911938 BFGS: 598 10:40:54 -408.329782 1.157867 BFGS: 599 10:40:54 -408.386316 1.368477 BFGS: 600 10:40:55 -408.445933 1.548249 BFGS: 601 10:40:55 -408.529473 1.639094 BFGS: 602 10:40:55 -408.634091 1.649958 BFGS: 603 10:40:55 -408.752857 1.624853 BFGS: 604 10:40:55 -408.883911 1.577498 BFGS: 605 10:40:55 -409.027042 1.518105 BFGS: 606 10:40:55 -409.183451 1.562857 BFGS: 607 10:40:55 -409.356616 1.648844 BFGS: 608 10:40:55 -409.546861 1.741007 BFGS: 609 10:40:56 -409.757822 1.839101 BFGS: 610 10:40:56 -409.995826 1.948354 BFGS: 611 10:40:56 -410.266211 2.065731 BFGS: 612 10:40:56 -410.579446 2.194222 BFGS: 613 10:40:56 -410.947758 2.330685 BFGS: 614 10:40:56 -411.386407 2.484748 BFGS: 615 10:40:56 -411.911657 2.636171 BFGS: 616 10:40:56 -412.547100 2.822998 BFGS: 617 10:40:56 -413.312875 3.273333 BFGS: 618 10:40:57 -414.192806 3.658948 BFGS: 619 10:40:57 -415.091106 3.794917 BFGS: 620 10:40:57 -415.916743 3.457714 BFGS: 621 10:40:57 -416.513921 2.903637 BFGS: 622 10:40:57 -416.799689 2.752269 BFGS: 623 10:40:57 -416.994150 2.631996 BFGS: 624 10:40:58 -417.155097 2.533507 BFGS: 625 10:40:58 -417.298295 2.450838 BFGS: 626 10:40:58 -417.430222 2.380397 BFGS: 627 10:40:58 -417.554254 2.319123 BFGS: 628 10:40:58 -417.672498 2.266940 BFGS: 629 10:40:58 -417.786351 2.220125 BFGS: 630 10:40:58 -417.896973 2.177675 BFGS: 631 10:40:58 -418.005304 2.136601 BFGS: 632 10:40:58 -418.112020 2.098294 BFGS: 633 10:40:58 -418.217557 2.061926 BFGS: 634 10:40:58 -418.322292 2.027067 BFGS: 635 10:40:58 -418.426515 1.993332 BFGS: 636 10:40:59 -418.530454 1.960839 BFGS: 637 10:40:59 -418.634221 1.928370 BFGS: 638 10:40:59 -418.737969 1.896222 BFGS: 639 10:40:59 -418.841735 1.864117 BFGS: 640 10:40:59 -418.945557 1.831895 BFGS: 641 10:40:59 -419.049448 1.799402 BFGS: 642 10:40:59 -419.153405 1.766507 BFGS: 643 10:40:59 -419.257476 1.736693 BFGS: 644 10:40:59 -419.361153 1.703206 BFGS: 645 10:40:59 -419.464939 1.668208 BFGS: 646 10:40:59 -419.568749 1.632416 BFGS: 647 10:41:00 -419.672793 1.603876 BFGS: 648 10:41:00 -419.778335 1.632464 BFGS: 649 10:41:00 -419.882612 1.692306 BFGS: 650 10:41:00 -419.986485 1.744579 BFGS: 651 10:41:00 -420.089731 1.788995 BFGS: 652 10:41:00 -420.192151 1.825734 BFGS: 653 10:41:00 -420.293571 1.852956 BFGS: 654 10:41:00 -420.393709 1.870329 BFGS: 655 10:41:00 -420.492284 1.877036 BFGS: 656 10:41:01 -420.588979 1.872256 BFGS: 657 10:41:01 -420.683446 1.855172 BFGS: 658 10:41:01 -420.775302 1.825003 BFGS: 659 10:41:01 -420.864263 1.783423 BFGS: 660 10:41:01 -420.949934 1.726807 BFGS: 661 10:41:01 -421.031746 1.653588 BFGS: 662 10:41:01 -421.109098 1.567450 BFGS: 663 10:41:01 -421.181313 1.463363 BFGS: 664 10:41:02 -421.247894 1.343241 BFGS: 665 10:41:02 -421.308170 1.207446 BFGS: 666 10:41:02 -421.361413 1.056730 BFGS: 667 10:41:02 -421.407226 0.890344 BFGS: 668 10:41:02 -421.444308 0.716895 BFGS: 669 10:41:02 -421.471597 0.521688 BFGS: 670 10:41:02 -421.488098 0.312994 BFGS: 671 10:41:02 -421.492390 0.149261 BFGS: 672 10:41:02 -421.492606 0.157994 BFGS: 673 10:41:03 -421.493138 0.176678 BFGS: 674 10:41:03 -421.493418 0.164805 BFGS: 675 10:41:03 -421.494106 0.098446 BFGS: 676 10:41:03 -421.494436 0.044154 BFGS: 677 10:41:03 -421.494539 0.013511 BFGS: 678 10:41:03 -421.494549 0.004177 BFGS: 679 10:41:03 -421.494550 0.002166 BFGS: 680 10:41:03 -421.494550 0.001020 BFGS: 681 10:41:04 -421.494550 0.000219 BFGS: 682 10:41:04 -421.494550 0.000040 BFGS: 683 10:41:04 -421.494550 0.000011 BFGS: 684 10:41:04 -421.494550 0.000001 BFGS: 685 10:41:04 -421.494550 0.000000 BFGS: 686 10:41:04 -421.494550 0.000000 BFGS: 687 10:41:04 -421.494550 0.000000 BFGS: 688 10:41:04 -421.494550 0.000000 Minimization converged after 688 steps. Maximum force component: 7.358095672538954e-09 eV/Angstrom Maximum stress component: 4.589148947869279e-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 3.86897401e-02] [6.66666667e-01 3.33333333e-01 3.72023073e-01] [3.33333333e-01 6.66666667e-01 7.05356407e-01] [9.15977209e-17 0.00000000e+00 7.76102168e-01] [6.66666667e-01 3.33333333e-01 1.09435501e-01] [3.33333333e-01 6.66666667e-01 4.42768835e-01] [3.40872326e-17 0.00000000e+00 5.44130357e-01] [6.66666667e-01 3.33333333e-01 8.77463690e-01] [3.33333333e-01 6.66666667e-01 2.10797024e-01] [1.07194043e-16 0.00000000e+00 9.07580637e-01] [6.66666667e-01 3.33333333e-01 2.40913971e-01] [3.33333333e-01 6.66666667e-01 5.74247304e-01] [4.96797968e-17 0.00000000e+00 6.75251259e-01] [6.66666667e-01 3.33333333e-01 8.58459278e-03] [3.33333333e-01 6.66666667e-01 3.41917926e-01] [1.16934609e-16 0.00000000e+00 9.75523333e-01] [6.66666667e-01 3.33333333e-01 3.08856666e-01] [3.33333333e-01 6.66666667e-01 6.42189999e-01] [8.57537808e-17 0.00000000e+00 7.38154343e-01] [6.66666667e-01 3.33333333e-01 7.14876767e-02] [3.33333333e-01 6.66666667e-01 4.04821010e-01] [2.82349923e-17 0.00000000e+00 4.76091972e-01] [6.66666667e-01 3.33333333e-01 8.09425305e-01] [3.33333333e-01 6.66666667e-01 1.42758639e-01] [1.01345380e-16 0.00000000e+00 8.44397897e-01] [6.66666667e-01 3.33333333e-01 1.77731230e-01] [3.33333333e-01 6.66666667e-01 5.11064563e-01] [4.38306448e-17 0.00000000e+00 6.07309534e-01] [6.66666667e-01 3.33333333e-01 9.40642867e-01] [3.33333333e-01 6.66666667e-01 2.73976200e-01]] cellpar = Cell([[2.0969132362397365, -4.692950650089919e-17, -7.715433698488217e-15], [-1.0484566181198682, 1.815980132115418, -2.646389804738922e-15], [-5.436711573950015e-14, 8.536636948027876e-15, 55.5921704830674]]) forces = [[-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-5.45799907e-24 8.57006223e-25 5.58098422e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [-1.42448031e-24 2.23669604e-25 1.45657814e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [ 2.69113131e-24 -4.22557104e-25 -2.75177060e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [-2.39977311e-24 3.76808508e-25 2.45384722e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [ 4.16656096e-24 -6.54226692e-25 -4.26044612e-09] [-2.22197754e-24 3.48890799e-25 2.27204604e-09] [-2.22197745e-24 3.48890162e-25 2.27204604e-09] [-2.22197745e-24 3.48890162e-25 2.27204604e-09] [ 7.19595075e-24 -1.12989764e-24 -7.35809567e-09] [ 7.19595001e-24 -1.12989764e-24 -7.35809567e-09] [ 7.19595075e-24 -1.12989764e-24 -7.35809567e-09] [-2.09990418e-24 3.29724442e-25 2.14721871e-09] [-2.09990253e-24 3.29724442e-25 2.14721871e-09] [-2.09990382e-24 3.29724442e-25 2.14721871e-09] [ 4.55617388e-24 -7.15403056e-25 -4.65883800e-09] [ 4.55617370e-24 -7.15403056e-25 -4.65883800e-09] [ 4.55617370e-24 -7.15403056e-25 -4.65883800e-09] [-5.00567637e-24 7.85982198e-25 5.11847082e-09] [-5.00567490e-24 7.85980925e-25 5.11847082e-09] [-5.00567563e-24 7.85981562e-25 5.11847082e-09]] stress = [-7.88958179e-11 -7.88958179e-11 -4.58914895e-10 -1.80512077e-24 -1.46503602e-24 1.49417982e-27] energy per atom = -14.049818341139325 =============================================== 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