element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7958', '8.1730334', '0.17497132', '0.47497496', '0.97491508', '0.77492159', '0.90001009', '0.69999901', '0.40001944', '0.10003855', '0.87504658', '0.57498213', '0.27497653', '0.20001341', '0.50002092', '0.80003476', '0.6749811', '0.37498109', '0.075042804', '2.3285454e-05', '0.30002279', '0.60002459'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7497132e-01] [0.0000000e+00 0.0000000e+00 4.7497496e-01] [0.0000000e+00 0.0000000e+00 9.7491508e-01] [0.0000000e+00 0.0000000e+00 7.7492159e-01] [3.3333333e-01 6.6666667e-01 8.7504658e-01] [3.3333333e-01 6.6666667e-01 5.7498213e-01] [3.3333333e-01 6.6666667e-01 2.7497653e-01] [6.6666667e-01 3.3333333e-01 6.7498110e-01] [6.6666667e-01 3.3333333e-01 3.7498109e-01] [6.6666667e-01 3.3333333e-01 7.5042804e-02] [0.0000000e+00 0.0000000e+00 9.0001009e-01] [0.0000000e+00 0.0000000e+00 6.9999901e-01] [0.0000000e+00 0.0000000e+00 4.0001944e-01] [0.0000000e+00 0.0000000e+00 1.0003855e-01] [3.3333333e-01 6.6666667e-01 2.0001341e-01] [3.3333333e-01 6.6666667e-01 5.0002092e-01] [3.3333333e-01 6.6666667e-01 8.0003476e-01] [6.6666667e-01 3.3333333e-01 2.3285454e-05] [6.6666667e-01 3.3333333e-01 3.0002279e-01] [6.6666667e-01 3.3333333e-01 6.0002459e-01]] spacegroup = 156 cell = [[3.7958, 0, 0], [-1.8979, 3.287259227685, 0], [0, 0, 31.0232]] ========================================= Step Time Energy fmax BFGS: 0 11:36:48 -58.203235 3.217236 BFGS: 1 11:36:48 -58.642076 3.191848 BFGS: 2 11:36:48 -59.115016 3.160790 BFGS: 3 11:36:48 -59.582828 3.126022 BFGS: 4 11:36:48 -60.044992 3.087392 BFGS: 5 11:36:48 -60.500956 3.044736 BFGS: 6 11:36:48 -60.950502 3.000475 BFGS: 7 11:36:48 -61.397192 2.967752 BFGS: 8 11:36:48 -61.834867 2.914538 BFGS: 9 11:36:48 -62.263774 2.854432 BFGS: 10 11:36:48 -62.683227 2.789213 BFGS: 11 11:36:48 -63.092466 2.718658 BFGS: 12 11:36:48 -63.490688 2.642526 BFGS: 13 11:36:48 -63.877049 2.560554 BFGS: 14 11:36:48 -64.250657 2.472466 BFGS: 15 11:36:48 -64.610579 2.377966 BFGS: 16 11:36:48 -64.955857 2.277078 BFGS: 17 11:36:48 -65.285438 2.168819 BFGS: 18 11:36:48 -65.598244 2.053178 BFGS: 19 11:36:49 -65.893141 1.929801 BFGS: 20 11:36:49 -66.168945 1.798319 BFGS: 21 11:36:49 -66.424508 1.659624 BFGS: 22 11:36:49 -66.658553 1.510960 BFGS: 23 11:36:49 -66.869601 1.352896 BFGS: 24 11:36:49 -67.056247 1.185095 BFGS: 25 11:36:49 -67.217015 1.007158 BFGS: 26 11:36:49 -67.350370 0.818670 BFGS: 27 11:36:49 -67.454798 0.619799 BFGS: 28 11:36:49 -67.528624 0.409079 BFGS: 29 11:36:49 -67.570160 0.186908 BFGS: 30 11:36:49 -67.579183 0.018722 BFGS: 31 11:36:49 -67.579221 0.019804 BFGS: 32 11:36:49 -67.579245 0.023274 BFGS: 33 11:36:49 -67.579414 0.041464 BFGS: 34 11:36:49 -67.579817 0.075019 BFGS: 35 11:36:49 -67.582346 0.225825 BFGS: 36 11:36:49 -67.584806 0.390250 BFGS: 37 11:36:49 -67.587682 0.554535 BFGS: 38 11:36:49 -67.592890 0.722888 BFGS: 39 11:36:49 -67.603597 0.893825 BFGS: 40 11:36:49 -67.624199 1.066658 BFGS: 41 11:36:49 -67.656731 1.222957 BFGS: 42 11:36:49 -67.703002 1.362844 BFGS: 43 11:36:49 -67.763784 1.487189 BFGS: 44 11:36:49 -67.838833 1.592273 BFGS: 45 11:36:49 -67.926707 1.682384 BFGS: 46 11:36:49 -68.025320 1.755168 BFGS: 47 11:36:49 -68.132006 1.815297 BFGS: 48 11:36:49 -68.243994 1.861183 BFGS: 49 11:36:49 -68.358610 1.897107 BFGS: 50 11:36:49 -68.473973 1.929755 BFGS: 51 11:36:49 -68.589027 1.953342 BFGS: 52 11:36:49 -68.703389 1.976728 BFGS: 53 11:36:49 -68.817258 1.997557 BFGS: 54 11:36:49 -68.930912 2.020200 BFGS: 55 11:36:49 -69.044579 2.041928 BFGS: 56 11:36:49 -69.158433 2.065652 BFGS: 57 11:36:49 -69.272688 2.091592 BFGS: 58 11:36:49 -69.387596 2.120200 BFGS: 59 11:36:50 -69.503457 2.151447 BFGS: 60 11:36:50 -69.620647 2.187713 BFGS: 61 11:36:50 -69.739654 2.225242 BFGS: 62 11:36:50 -69.860903 2.266308 BFGS: 63 11:36:50 -69.984995 2.311126 BFGS: 64 11:36:50 -70.112709 2.360229 BFGS: 65 11:36:50 -70.245016 2.413422 BFGS: 66 11:36:50 -70.383124 2.470456 BFGS: 67 11:36:50 -70.528557 2.531747 BFGS: 68 11:36:50 -70.683285 2.678708 BFGS: 69 11:36:50 -70.849794 2.862360 BFGS: 70 11:36:50 -71.031148 3.097215 BFGS: 71 11:36:50 -71.231247 3.346489 BFGS: 72 11:36:50 -71.453855 3.617935 BFGS: 73 11:36:50 -71.702757 3.908691 BFGS: 74 11:36:50 -71.981559 4.214231 BFGS: 75 11:36:50 -72.296157 4.533394 BFGS: 76 11:36:50 -72.666414 4.882561 BFGS: 77 11:36:50 -73.165694 5.323129 BFGS: 78 11:36:51 -73.779594 5.782787 BFGS: 79 11:36:51 -74.533780 6.224587 BFGS: 80 11:36:51 -75.449723 6.623291 BFGS: 81 11:36:51 -76.454254 6.942798 BFGS: 82 11:36:51 -77.543444 7.185491 BFGS: 83 11:36:51 -78.713781 7.366505 BFGS: 84 11:36:51 -79.965468 7.496639 BFGS: 85 11:36:51 -81.302608 7.582532 BFGS: 86 11:36:51 -82.735404 7.634430 BFGS: 87 11:36:51 -84.283759 7.638195 BFGS: 88 11:36:51 -85.976620 7.600241 BFGS: 89 11:36:51 -87.862202 7.659065 BFGS: 90 11:36:51 -89.870947 7.682144 BFGS: 91 11:36:51 -91.836377 7.651594 BFGS: 92 11:36:51 -93.810155 7.724950 BFGS: 93 11:36:51 -95.858770 7.940299 BFGS: 94 11:36:51 -98.037286 8.068963 BFGS: 95 11:36:51 -100.253339 8.113849 BFGS: 96 11:36:51 -102.482295 8.100983 BFGS: 97 11:36:51 -104.688737 8.337708 BFGS: 98 11:36:51 -106.951657 8.514743 BFGS: 99 11:36:51 -109.078609 8.602703 BFGS: 100 11:36:51 -111.146941 8.628627 BFGS: 101 11:36:51 -113.168369 8.586727 BFGS: 102 11:36:51 -115.174408 8.463410 BFGS: 103 11:36:51 -116.881382 8.284610 BFGS: 104 11:36:51 -118.330434 8.071265 BFGS: 105 11:36:52 -119.604810 7.835309 BFGS: 106 11:36:52 -120.753110 7.582702 BFGS: 107 11:36:52 -121.807910 7.318413 BFGS: 108 11:36:52 -122.790887 7.045153 BFGS: 109 11:36:52 -123.718387 6.763780 BFGS: 110 11:36:52 -124.598063 6.475741 BFGS: 111 11:36:52 -125.443739 6.180479 BFGS: 112 11:36:52 -126.259377 5.871231 BFGS: 113 11:36:52 -127.051137 5.550042 BFGS: 114 11:36:52 -127.820543 5.210171 BFGS: 115 11:36:52 -128.568399 4.899098 BFGS: 116 11:36:52 -129.294301 4.809951 BFGS: 117 11:36:52 -129.996335 4.712060 BFGS: 118 11:36:52 -130.670611 4.605060 BFGS: 119 11:36:52 -131.301178 4.489474 BFGS: 120 11:36:52 -131.859966 4.371239 BFGS: 121 11:36:52 -132.357008 4.247735 BFGS: 122 11:36:52 -132.801277 4.121313 BFGS: 123 11:36:52 -133.200629 3.989906 BFGS: 124 11:36:52 -133.561570 3.849779 BFGS: 125 11:36:52 -133.888798 3.699438 BFGS: 126 11:36:52 -134.186377 3.538591 BFGS: 127 11:36:52 -134.456795 3.360893 BFGS: 128 11:36:53 -134.703081 3.159987 BFGS: 129 11:36:53 -134.926200 3.084571 BFGS: 130 11:36:53 -135.125464 3.291366 BFGS: 131 11:36:53 -135.321122 3.921417 BFGS: 132 11:36:53 -135.527571 4.425157 BFGS: 133 11:36:53 -135.749085 4.789011 BFGS: 134 11:36:53 -135.983829 5.030385 BFGS: 135 11:36:53 -136.228478 5.179600 BFGS: 136 11:36:53 -136.481080 5.260020 BFGS: 137 11:36:53 -136.739404 5.288035 BFGS: 138 11:36:53 -137.002384 5.269194 BFGS: 139 11:36:53 -137.267957 5.201335 BFGS: 140 11:36:54 -137.534052 5.075075 BFGS: 141 11:36:54 -137.800302 4.875280 BFGS: 142 11:36:54 -138.063257 4.595772 BFGS: 143 11:36:54 -138.344548 4.193173 BFGS: 144 11:36:54 -138.668516 3.652944 BFGS: 145 11:36:54 -139.061318 2.967931 BFGS: 146 11:36:54 -139.423452 2.348359 BFGS: 147 11:36:54 -139.728567 1.809547 BFGS: 148 11:36:54 -139.977823 1.634022 BFGS: 149 11:36:54 -140.165447 1.412373 BFGS: 150 11:36:54 -140.273110 1.432512 BFGS: 151 11:36:54 -140.329095 1.488374 BFGS: 152 11:36:55 -140.375834 1.440365 BFGS: 153 11:36:55 -140.443966 1.257999 BFGS: 154 11:36:55 -140.503739 0.990900 BFGS: 155 11:36:55 -140.537404 0.978544 BFGS: 156 11:36:55 -140.566632 1.211660 BFGS: 157 11:36:55 -140.594370 1.273183 BFGS: 158 11:36:55 -140.624184 1.165696 BFGS: 159 11:36:55 -140.651875 0.987392 BFGS: 160 11:36:55 -140.673697 0.961481 BFGS: 161 11:36:55 -140.688059 0.864043 BFGS: 162 11:36:55 -140.697096 0.739645 BFGS: 163 11:36:55 -140.702670 0.651350 BFGS: 164 11:36:55 -140.707846 0.614500 BFGS: 165 11:36:55 -140.713163 0.656716 BFGS: 166 11:36:55 -140.718167 0.682839 BFGS: 167 11:36:55 -140.721462 0.670687 BFGS: 168 11:36:55 -140.725852 0.636903 BFGS: 169 11:36:56 -140.728508 0.626629 BFGS: 170 11:36:56 -140.731173 0.627149 BFGS: 171 11:36:56 -140.733246 0.635996 BFGS: 172 11:36:56 -140.735392 0.636208 BFGS: 173 11:36:56 -140.737736 0.616060 BFGS: 174 11:36:56 -140.740734 0.564839 BFGS: 175 11:36:56 -140.744041 0.539647 BFGS: 176 11:36:56 -140.747663 0.526175 BFGS: 177 11:36:56 -140.750974 0.478400 BFGS: 178 11:36:56 -140.753670 0.396029 BFGS: 179 11:36:56 -140.755765 0.326675 BFGS: 180 11:36:56 -140.759048 0.202458 BFGS: 181 11:36:56 -140.775361 0.308659 BFGS: 182 11:36:56 -140.813306 0.557841 BFGS: 183 11:36:56 -140.884743 0.879426 BFGS: 184 11:36:56 -141.007608 1.291972 BFGS: 185 11:36:57 -141.196759 1.804929 BFGS: 186 11:36:57 -141.464791 2.411859 BFGS: 187 11:36:57 -141.805661 3.055366 BFGS: 188 11:36:57 -142.216531 3.696716 BFGS: 189 11:36:57 -142.696680 4.300832 BFGS: 190 11:36:57 -143.235229 4.831493 BFGS: 191 11:36:57 -143.827672 5.266647 BFGS: 192 11:36:57 -144.461973 5.585674 BFGS: 193 11:36:57 -145.128975 5.781088 BFGS: 194 11:36:57 -145.821070 5.852651 BFGS: 195 11:36:57 -146.520078 5.773636 BFGS: 196 11:36:57 -147.202225 5.602300 BFGS: 197 11:36:57 -147.856809 5.359851 BFGS: 198 11:36:57 -148.487574 5.060973 BFGS: 199 11:36:57 -149.093820 4.718916 BFGS: 200 11:36:57 -149.686339 4.346625 BFGS: 201 11:36:58 -150.270745 3.932749 BFGS: 202 11:36:58 -150.861967 3.484497 BFGS: 203 11:36:58 -151.472196 3.409062 BFGS: 204 11:36:58 -152.045204 3.590279 BFGS: 205 11:36:58 -152.663060 3.838596 BFGS: 206 11:36:58 -153.401943 4.652127 BFGS: 207 11:36:58 -154.187423 5.511785 BFGS: 208 11:36:58 -154.990430 6.366454 BFGS: 209 11:36:58 -155.808217 7.170774 BFGS: 210 11:36:58 -156.648272 7.901903 BFGS: 211 11:36:58 -157.516199 8.540561 BFGS: 212 11:36:58 -158.414828 9.069267 BFGS: 213 11:36:58 -159.343423 9.473940 BFGS: 214 11:36:58 -160.301931 9.740266 BFGS: 215 11:36:58 -161.286504 9.865646 BFGS: 216 11:36:58 -162.309796 9.863247 BFGS: 217 11:36:59 -163.380919 9.737118 BFGS: 218 11:36:59 -164.454979 9.474588 BFGS: 219 11:36:59 -165.519850 9.065837 BFGS: 220 11:36:59 -166.562064 8.495888 BFGS: 221 11:36:59 -167.612418 7.699230 BFGS: 222 11:36:59 -168.668445 6.577513 BFGS: 223 11:36:59 -169.635158 5.106965 BFGS: 224 11:36:59 -170.354291 3.600671 BFGS: 225 11:36:59 -170.870512 2.180134 BFGS: 226 11:36:59 -171.231766 1.834364 BFGS: 227 11:36:59 -171.490100 1.852949 BFGS: 228 11:36:59 -171.667622 1.803106 BFGS: 229 11:36:59 -171.792457 1.582146 BFGS: 230 11:36:59 -171.875506 1.670898 BFGS: 231 11:36:59 -171.934871 1.104379 BFGS: 232 11:37:00 -171.980726 0.556966 BFGS: 233 11:37:00 -172.011852 0.450176 BFGS: 234 11:37:00 -172.018287 0.421774 BFGS: 235 11:37:00 -172.024233 0.357074 BFGS: 236 11:37:00 -172.025011 0.379766 BFGS: 237 11:37:00 -172.025543 0.376249 BFGS: 238 11:37:00 -172.025721 0.365338 BFGS: 239 11:37:00 -172.025816 0.368105 BFGS: 240 11:37:00 -172.025858 0.369733 BFGS: 241 11:37:00 -172.025896 0.370941 BFGS: 242 11:37:00 -172.025909 0.370901 BFGS: 243 11:37:00 -172.025932 0.369961 BFGS: 244 11:37:00 -172.025943 0.369462 BFGS: 245 11:37:00 -172.025951 0.369466 BFGS: 246 11:37:00 -172.025955 0.370042 BFGS: 247 11:37:00 -172.025958 0.371026 BFGS: 248 11:37:01 -172.025960 0.371832 BFGS: 249 11:37:01 -172.025961 0.372556 BFGS: 250 11:37:01 -172.025961 0.372835 BFGS: 251 11:37:01 -172.025962 0.372976 BFGS: 252 11:37:01 -172.025962 0.372967 BFGS: 253 11:37:01 -172.025962 0.372914 BFGS: 254 11:37:01 -172.025962 0.372886 BFGS: 255 11:37:01 -172.025962 0.372766 BFGS: 256 11:37:01 -172.025963 0.372626 BFGS: 257 11:37:01 -172.025964 0.372385 BFGS: 258 11:37:01 -172.025967 0.372032 BFGS: 259 11:37:01 -172.025976 0.371466 BFGS: 260 11:37:01 -172.025999 0.370540 BFGS: 261 11:37:01 -172.026058 0.368884 BFGS: 262 11:37:01 -172.026212 0.365817 BFGS: 263 11:37:01 -172.026530 0.361194 BFGS: 264 11:37:02 -172.027741 0.355532 BFGS: 265 11:37:02 -172.030284 0.348542 BFGS: 266 11:37:02 -172.036147 0.401170 BFGS: 267 11:37:02 -172.045691 0.462497 BFGS: 268 11:37:02 -172.055166 0.344261 BFGS: 269 11:37:02 -172.059409 0.128296 BFGS: 270 11:37:02 -172.060095 0.072138 BFGS: 271 11:37:02 -172.060161 0.071672 BFGS: 272 11:37:02 -172.060188 0.071580 BFGS: 273 11:37:02 -172.060200 0.071958 BFGS: 274 11:37:02 -172.060205 0.072971 BFGS: 275 11:37:02 -172.060206 0.073555 BFGS: 276 11:37:02 -172.060209 0.075187 BFGS: 277 11:37:02 -172.060210 0.075781 BFGS: 278 11:37:02 -172.060216 0.077446 BFGS: 279 11:37:02 -172.060228 0.078814 BFGS: 280 11:37:03 -172.060260 0.079280 BFGS: 281 11:37:03 -172.060330 0.075211 BFGS: 282 11:37:03 -172.060460 0.059773 BFGS: 283 11:37:03 -172.060613 0.031014 BFGS: 284 11:37:03 -172.060701 0.010977 BFGS: 285 11:37:03 -172.060718 0.003102 BFGS: 286 11:37:03 -172.060720 0.000497 BFGS: 287 11:37:03 -172.060720 0.000055 BFGS: 288 11:37:03 -172.060720 0.000018 BFGS: 289 11:37:03 -172.060720 0.000006 BFGS: 290 11:37:03 -172.060720 0.000001 BFGS: 291 11:37:03 -172.060720 0.000000 BFGS: 292 11:37:03 -172.060720 0.000000 BFGS: 293 11:37:03 -172.060720 0.000000 Minimization converged after 293 steps. Maximum force component: 1.519643849463365e-08 eV/Angstrom Maximum stress component: 1.3024083097213314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 2.04806698e-01] [0.00000000e+00 0.00000000e+00 4.22794191e-01] [0.00000000e+00 0.00000000e+00 9.88126360e-01] [8.78139377e-30 1.52105202e-29 7.67771154e-01] [3.33333333e-01 6.66666667e-01 9.46959728e-01] [3.33333333e-01 6.66666667e-01 5.76491249e-01] [3.33333333e-01 6.66666667e-01 3.59606181e-01] [6.66666667e-01 3.33333333e-01 6.15452665e-01] [6.66666667e-01 3.33333333e-01 3.91590309e-01] [6.66666667e-01 3.33333333e-01 1.63806284e-01] [0.00000000e+00 0.00000000e+00 8.80292456e-01] [0.00000000e+00 0.00000000e+00 6.58370384e-01] [0.00000000e+00 0.00000000e+00 3.15359802e-01] [0.00000000e+00 0.00000000e+00 9.77872575e-02] [3.33333333e-01 6.66666667e-01 2.43150277e-01] [3.33333333e-01 6.66666667e-01 4.67086436e-01] [3.33333333e-01 6.66666667e-01 8.24817364e-01] [6.66666667e-01 3.33333333e-01 3.97662730e-02] [6.66666667e-01 3.33333333e-01 2.79074768e-01] [6.66666667e-01 3.33333333e-01 5.06888137e-01]] cellpar = Cell([[3.353619305202185, 7.428765426023885e-19, 2.2158243637778516e-16], [-1.6768096526010925, 2.9043195129270254, 5.2418981020938e-15], [1.9795515394581982e-15, 4.857309621774329e-14, 19.547317602505807]]) forces = [[ 4.63370045e-25 1.13699074e-23 4.57560273e-09] [ 5.39978960e-25 1.32496929e-23 5.33208659e-09] [-6.05559276e-25 -1.48588650e-23 -5.97966725e-09] [ 1.53893920e-24 3.77616041e-23 1.51964385e-08] [ 1.99325224e-25 4.89092760e-24 1.96826068e-09] [ 4.58936786e-25 1.12611267e-23 4.53182599e-09] [ 1.15174196e-25 2.82607814e-24 1.13730133e-09] [-9.25593974e-25 -2.27116921e-23 -9.13988801e-09] [-5.56527231e-25 -1.36557448e-23 -5.49549447e-09] [-2.38890419e-25 -5.86175559e-24 -2.35895191e-09] [-9.23278904e-25 -2.26548863e-23 -9.11702757e-09] [-1.09268224e-24 -2.68116078e-23 -1.07898210e-08] [ 1.03723191e-25 2.54509996e-24 1.02422701e-09] [ 5.92880960e-26 1.45477717e-24 5.85447370e-10] [-2.52931512e-25 -6.20628784e-24 -2.49760236e-09] [-2.28569638e-25 -5.60851022e-24 -2.25703814e-09] [ 1.06636941e-26 2.61659587e-25 1.05299918e-10] [ 2.90719596e-25 7.13351010e-24 2.87074530e-09] [ 1.19602734e-25 2.93510147e-24 1.18117077e-09] [ 9.24297294e-25 2.26798750e-23 9.12708379e-09]] stress = [ 1.30240831e-10 1.30240831e-10 -1.07047374e-10 -6.06213736e-26 -1.19954701e-25 5.59320461e-26] energy per atom = -8.603035980100188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0