element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR12_160_6a_6a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.794526', '14.717197', '0.95822677', '0.56938031', '0.18045153', '0.79165122', '0.40269638', '0.68051137', '0.9998838', '0.61100325', '0.22217975', '0.83320988', '0.44432165', '0.72215885'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.95822677] [0. 0. 0.56938031] [0. 0. 0.18045153] [0. 0. 0.79165122] [0. 0. 0.40269638] [0. 0. 0.68051137] [0. 0. 0.9998838 ] [0. 0. 0.61100325] [0. 0. 0.22217975] [0. 0. 0.83320988] [0. 0. 0.44432165] [0. 0. 0.72215885]] spacegroup = 160 cell = [[3.7945, 0, 0], [-1.89725, 3.2861333946601, 0], [0, 0, 55.8448]] ========================================= Step Time Energy fmax BFGS: 0 10:39:11 -104.861580 3.226153 BFGS: 1 10:39:11 -105.301438 3.212739 BFGS: 2 10:39:11 -105.776063 3.196934 BFGS: 3 10:39:11 -106.247954 3.179896 BFGS: 4 10:39:11 -106.717007 3.161655 BFGS: 5 10:39:11 -107.183095 3.142222 BFGS: 6 10:39:11 -107.646076 3.121595 BFGS: 7 10:39:11 -108.105793 3.099760 BFGS: 8 10:39:11 -108.562078 3.076698 BFGS: 9 10:39:11 -109.014757 3.052385 BFGS: 10 10:39:11 -109.463647 3.026791 BFGS: 11 10:39:11 -109.910334 3.012912 BFGS: 12 10:39:11 -110.355053 2.989154 BFGS: 13 10:39:11 -110.795238 2.959663 BFGS: 14 10:39:11 -111.231029 2.932679 BFGS: 15 10:39:11 -111.661907 2.900723 BFGS: 16 10:39:11 -112.087751 2.867132 BFGS: 17 10:39:11 -112.508354 2.831920 BFGS: 18 10:39:12 -112.923493 2.795080 BFGS: 19 10:39:12 -113.332938 2.756590 BFGS: 20 10:39:12 -113.736446 2.716420 BFGS: 21 10:39:12 -114.133767 2.674534 BFGS: 22 10:39:12 -114.524644 2.630891 BFGS: 23 10:39:12 -114.908812 2.585447 BFGS: 24 10:39:12 -115.285997 2.538156 BFGS: 25 10:39:12 -115.655920 2.488971 BFGS: 26 10:39:12 -116.018294 2.437841 BFGS: 27 10:39:12 -116.372823 2.384717 BFGS: 28 10:39:12 -116.719245 2.330098 BFGS: 29 10:39:12 -117.057212 2.272834 BFGS: 30 10:39:12 -117.386404 2.213418 BFGS: 31 10:39:12 -117.706494 2.151793 BFGS: 32 10:39:13 -118.017146 2.087904 BFGS: 33 10:39:13 -118.318018 2.021693 BFGS: 34 10:39:13 -118.608757 1.953102 BFGS: 35 10:39:13 -118.889004 1.882071 BFGS: 36 10:39:13 -119.158389 1.808540 BFGS: 37 10:39:13 -119.416611 1.734558 BFGS: 38 10:39:13 -119.663469 1.656118 BFGS: 39 10:39:13 -119.898290 1.574822 BFGS: 40 10:39:13 -120.120685 1.490732 BFGS: 41 10:39:13 -120.330242 1.403821 BFGS: 42 10:39:13 -120.526542 1.314038 BFGS: 43 10:39:13 -120.709155 1.221325 BFGS: 44 10:39:13 -120.877642 1.125622 BFGS: 45 10:39:13 -121.031560 1.026874 BFGS: 46 10:39:13 -121.170456 0.925027 BFGS: 47 10:39:13 -121.293874 0.820035 BFGS: 48 10:39:13 -121.401416 0.712062 BFGS: 49 10:39:13 -121.492600 0.600881 BFGS: 50 10:39:14 -121.566925 0.486278 BFGS: 51 10:39:14 -121.623947 0.368521 BFGS: 52 10:39:14 -121.663248 0.247748 BFGS: 53 10:39:14 -121.684485 0.124362 BFGS: 54 10:39:14 -121.688547 0.039360 BFGS: 55 10:39:14 -121.688590 0.041553 BFGS: 56 10:39:14 -121.689576 0.080047 BFGS: 57 10:39:14 -121.692833 0.178288 BFGS: 58 10:39:14 -121.696506 0.274153 BFGS: 59 10:39:14 -121.703261 0.180758 BFGS: 60 10:39:14 -121.714782 0.226189 BFGS: 61 10:39:15 -121.728345 0.247667 BFGS: 62 10:39:15 -121.744659 0.275134 BFGS: 63 10:39:15 -121.763857 0.307249 BFGS: 64 10:39:15 -121.785883 0.339444 BFGS: 65 10:39:15 -121.810820 0.373985 BFGS: 66 10:39:15 -121.838633 0.409673 BFGS: 67 10:39:15 -121.869313 0.446282 BFGS: 68 10:39:15 -121.902917 0.486991 BFGS: 69 10:39:15 -121.939250 0.524747 BFGS: 70 10:39:15 -121.978568 0.563280 BFGS: 71 10:39:16 -122.020760 0.602152 BFGS: 72 10:39:16 -122.065815 0.641643 BFGS: 73 10:39:16 -122.113698 0.681558 BFGS: 74 10:39:16 -122.164408 0.721882 BFGS: 75 10:39:16 -122.217943 0.762598 BFGS: 76 10:39:16 -122.274303 0.803663 BFGS: 77 10:39:16 -122.333521 0.845137 BFGS: 78 10:39:16 -122.395605 0.887085 BFGS: 79 10:39:16 -122.460502 0.929363 BFGS: 80 10:39:16 -122.528216 0.971877 BFGS: 81 10:39:17 -122.598831 1.014958 BFGS: 82 10:39:17 -122.672248 1.058274 BFGS: 83 10:39:17 -122.748526 1.101973 BFGS: 84 10:39:17 -122.827675 1.146052 BFGS: 85 10:39:17 -122.909706 1.190516 BFGS: 86 10:39:17 -122.994632 1.235371 BFGS: 87 10:39:17 -123.082467 1.280625 BFGS: 88 10:39:17 -123.173227 1.326285 BFGS: 89 10:39:17 -123.266928 1.372359 BFGS: 90 10:39:18 -123.363590 1.418857 BFGS: 91 10:39:18 -123.463233 1.465787 BFGS: 92 10:39:18 -123.565937 1.516455 BFGS: 93 10:39:18 -123.671421 1.564265 BFGS: 94 10:39:18 -123.780356 1.612764 BFGS: 95 10:39:18 -123.892374 1.661584 BFGS: 96 10:39:18 -124.007509 1.710864 BFGS: 97 10:39:18 -124.125838 1.762296 BFGS: 98 10:39:18 -124.247269 1.814238 BFGS: 99 10:39:18 -124.371909 1.865164 BFGS: 100 10:39:19 -124.500043 1.916689 BFGS: 101 10:39:19 -124.631480 1.968663 BFGS: 102 10:39:19 -124.766277 2.021189 BFGS: 103 10:39:19 -124.904488 2.074306 BFGS: 104 10:39:19 -125.046171 2.128039 BFGS: 105 10:39:19 -125.191387 2.182410 BFGS: 106 10:39:19 -125.340207 2.237441 BFGS: 107 10:39:19 -125.492705 2.293156 BFGS: 108 10:39:19 -125.648962 2.349580 BFGS: 109 10:39:19 -125.809070 2.406742 BFGS: 110 10:39:19 -125.973129 2.464669 BFGS: 111 10:39:19 -126.141248 2.523396 BFGS: 112 10:39:19 -126.313551 2.582957 BFGS: 113 10:39:19 -126.490175 2.643391 BFGS: 114 10:39:19 -126.671275 2.704742 BFGS: 115 10:39:19 -126.857025 2.767057 BFGS: 116 10:39:19 -127.047624 2.830388 BFGS: 117 10:39:19 -127.243296 2.894797 BFGS: 118 10:39:19 -127.444317 2.960885 BFGS: 119 10:39:20 -127.651058 3.027761 BFGS: 120 10:39:20 -127.863762 3.095886 BFGS: 121 10:39:20 -128.082880 3.165414 BFGS: 122 10:39:20 -128.308907 3.236470 BFGS: 123 10:39:20 -128.542458 3.309756 BFGS: 124 10:39:20 -128.784245 3.384566 BFGS: 125 10:39:20 -129.035212 3.463069 BFGS: 126 10:39:20 -129.296537 3.542126 BFGS: 127 10:39:20 -129.569410 3.626179 BFGS: 128 10:39:20 -129.855892 3.710333 BFGS: 129 10:39:20 -130.157852 3.800438 BFGS: 130 10:39:20 -130.478684 3.891806 BFGS: 131 10:39:20 -130.821406 3.987714 BFGS: 132 10:39:20 -131.191164 4.089121 BFGS: 133 10:39:20 -131.593947 4.196806 BFGS: 134 10:39:20 -132.036937 4.311543 BFGS: 135 10:39:21 -132.528118 4.434135 BFGS: 136 10:39:21 -133.075143 4.564039 BFGS: 137 10:39:21 -133.683268 4.700860 BFGS: 138 10:39:21 -134.352532 4.842511 BFGS: 139 10:39:21 -135.041617 4.982716 BFGS: 140 10:39:21 -135.510154 5.087645 BFGS: 141 10:39:21 -135.975779 5.182781 BFGS: 142 10:39:21 -136.438800 5.276179 BFGS: 143 10:39:21 -136.898584 5.354528 BFGS: 144 10:39:21 -137.355097 5.421228 BFGS: 145 10:39:21 -137.808386 5.483436 BFGS: 146 10:39:21 -138.259071 5.534303 BFGS: 147 10:39:21 -138.707606 5.576349 BFGS: 148 10:39:21 -139.154851 5.609743 BFGS: 149 10:39:22 -139.601850 5.634671 BFGS: 150 10:39:22 -140.028071 5.650652 BFGS: 151 10:39:22 -140.430791 5.658833 BFGS: 152 10:39:22 -140.814698 5.660279 BFGS: 153 10:39:22 -141.179673 5.655959 BFGS: 154 10:39:22 -141.527739 5.646443 BFGS: 155 10:39:22 -141.860409 5.632090 BFGS: 156 10:39:22 -142.178825 5.613147 BFGS: 157 10:39:22 -142.484299 5.597328 BFGS: 158 10:39:22 -142.777119 5.569961 BFGS: 159 10:39:22 -143.058394 5.540432 BFGS: 160 10:39:22 -143.328862 5.505967 BFGS: 161 10:39:22 -143.589435 5.468560 BFGS: 162 10:39:22 -143.841034 5.428678 BFGS: 163 10:39:22 -144.084586 5.386770 BFGS: 164 10:39:23 -144.321010 5.345984 BFGS: 165 10:39:23 -144.551194 5.308730 BFGS: 166 10:39:23 -144.776190 5.269384 BFGS: 167 10:39:23 -144.996659 5.224283 BFGS: 168 10:39:23 -145.213123 5.178692 BFGS: 169 10:39:23 -145.426112 5.131174 BFGS: 170 10:39:23 -145.636191 5.083302 BFGS: 171 10:39:23 -145.843813 5.035102 BFGS: 172 10:39:23 -146.049382 4.986580 BFGS: 173 10:39:23 -146.253255 4.937733 BFGS: 174 10:39:23 -146.455747 4.888547 BFGS: 175 10:39:23 -146.657137 4.839002 BFGS: 176 10:39:23 -146.857671 4.791812 BFGS: 177 10:39:23 -147.057857 4.748273 BFGS: 178 10:39:23 -147.257911 4.705049 BFGS: 179 10:39:23 -147.457898 4.656602 BFGS: 180 10:39:23 -147.657759 4.604816 BFGS: 181 10:39:24 -147.857558 4.552392 BFGS: 182 10:39:24 -148.057411 4.499302 BFGS: 183 10:39:24 -148.257419 4.445517 BFGS: 184 10:39:24 -148.457674 4.391009 BFGS: 185 10:39:24 -148.658439 4.338557 BFGS: 186 10:39:24 -148.859571 4.282641 BFGS: 187 10:39:24 -149.061149 4.225838 BFGS: 188 10:39:24 -149.263231 4.168136 BFGS: 189 10:39:24 -149.465870 4.109510 BFGS: 190 10:39:24 -149.669122 4.056864 BFGS: 191 10:39:24 -149.872979 3.996684 BFGS: 192 10:39:24 -150.077514 3.934953 BFGS: 193 10:39:24 -150.282737 3.872095 BFGS: 194 10:39:24 -150.488699 3.809362 BFGS: 195 10:39:24 -150.695370 3.744074 BFGS: 196 10:39:25 -150.902791 3.677578 BFGS: 197 10:39:25 -151.111042 3.611115 BFGS: 198 10:39:25 -151.320078 3.542088 BFGS: 199 10:39:25 -151.529863 3.471650 BFGS: 200 10:39:25 -151.740398 3.399749 BFGS: 201 10:39:25 -151.951680 3.326327 BFGS: 202 10:39:25 -152.163703 3.251325 BFGS: 203 10:39:25 -152.376457 3.174679 BFGS: 204 10:39:25 -152.589931 3.096326 BFGS: 205 10:39:25 -152.804136 3.017435 BFGS: 206 10:39:25 -153.019084 3.028458 BFGS: 207 10:39:25 -153.234680 3.044217 BFGS: 208 10:39:25 -153.450910 3.060517 BFGS: 209 10:39:26 -153.667756 3.077379 BFGS: 210 10:39:26 -153.885201 3.094945 BFGS: 211 10:39:26 -154.103271 3.113873 BFGS: 212 10:39:26 -154.321951 3.132751 BFGS: 213 10:39:26 -154.541153 3.152036 BFGS: 214 10:39:26 -154.760844 3.171958 BFGS: 215 10:39:26 -154.981002 3.192531 BFGS: 216 10:39:26 -155.201633 3.214162 BFGS: 217 10:39:26 -155.422623 3.236021 BFGS: 218 10:39:26 -155.644008 3.258564 BFGS: 219 10:39:26 -155.865842 3.282002 BFGS: 220 10:39:26 -156.087985 3.305939 BFGS: 221 10:39:26 -156.310443 3.330586 BFGS: 222 10:39:27 -156.533163 3.355945 BFGS: 223 10:39:27 -156.756121 3.382023 BFGS: 224 10:39:27 -156.979333 3.409022 BFGS: 225 10:39:27 -157.202724 3.436744 BFGS: 226 10:39:27 -157.426896 3.468894 BFGS: 227 10:39:27 -157.651046 3.497826 BFGS: 228 10:39:27 -157.875180 3.527499 BFGS: 229 10:39:27 -158.099278 3.557901 BFGS: 230 10:39:27 -158.323354 3.589029 BFGS: 231 10:39:27 -158.547326 3.620879 BFGS: 232 10:39:27 -158.771780 3.655120 BFGS: 233 10:39:27 -158.995972 3.688534 BFGS: 234 10:39:27 -159.220938 3.724328 BFGS: 235 10:39:27 -159.445595 3.759195 BFGS: 236 10:39:28 -159.669903 3.817804 BFGS: 237 10:39:28 -159.893784 3.920870 BFGS: 238 10:39:28 -160.117307 4.026543 BFGS: 239 10:39:28 -160.340341 4.131861 BFGS: 240 10:39:28 -160.562961 4.239700 BFGS: 241 10:39:28 -160.785072 4.347143 BFGS: 242 10:39:28 -161.006697 4.457235 BFGS: 243 10:39:28 -161.227709 4.566725 BFGS: 244 10:39:28 -161.448207 4.678966 BFGS: 245 10:39:28 -161.668055 4.790190 BFGS: 246 10:39:28 -161.887407 4.904730 BFGS: 247 10:39:28 -162.106079 5.017550 BFGS: 248 10:39:28 -162.324297 5.134585 BFGS: 249 10:39:29 -162.541813 5.248319 BFGS: 250 10:39:29 -162.758975 5.368423 BFGS: 251 10:39:29 -162.975399 5.482271 BFGS: 252 10:39:29 -163.191671 5.606272 BFGS: 253 10:39:29 -163.407153 5.719863 BFGS: 254 10:39:29 -163.622784 5.849402 BFGS: 255 10:39:29 -163.837639 5.961739 BFGS: 256 10:39:29 -164.052868 6.093089 BFGS: 257 10:39:29 -164.267743 6.208086 BFGS: 258 10:39:29 -164.482806 6.338901 BFGS: 259 10:39:29 -164.697509 6.457352 BFGS: 260 10:39:29 -164.912710 6.587958 BFGS: 261 10:39:29 -165.127962 6.710822 BFGS: 262 10:39:29 -165.343848 6.841380 BFGS: 263 10:39:30 -165.560182 6.967431 BFGS: 264 10:39:30 -165.777344 7.098852 BFGS: 265 10:39:30 -165.995267 7.227325 BFGS: 266 10:39:30 -166.214395 7.462922 BFGS: 267 10:39:30 -166.434401 7.757101 BFGS: 268 10:39:30 -166.655829 8.054038 BFGS: 269 10:39:30 -166.878553 8.357738 BFGS: 270 10:39:30 -167.102934 8.659620 BFGS: 271 10:39:30 -167.328808 8.973124 BFGS: 272 10:39:30 -167.556674 9.291710 BFGS: 273 10:39:30 -167.786424 9.615348 BFGS: 274 10:39:30 -168.018396 9.944069 BFGS: 275 10:39:30 -168.252547 10.277915 BFGS: 276 10:39:30 -168.489202 10.616901 BFGS: 277 10:39:30 -168.728327 10.961046 BFGS: 278 10:39:31 -168.970256 11.310329 BFGS: 279 10:39:31 -169.214999 11.662737 BFGS: 280 10:39:31 -169.462872 12.018855 BFGS: 281 10:39:31 -169.713838 12.381741 BFGS: 282 10:39:31 -169.968250 12.750891 BFGS: 283 10:39:31 -170.226011 13.125333 BFGS: 284 10:39:31 -170.487628 13.503740 BFGS: 285 10:39:31 -170.753159 13.884048 BFGS: 286 10:39:31 -171.022800 14.270328 BFGS: 287 10:39:31 -171.296343 14.663238 BFGS: 288 10:39:31 -171.574847 15.057959 BFGS: 289 10:39:31 -171.857764 15.448938 BFGS: 290 10:39:31 -172.145619 15.853112 BFGS: 291 10:39:31 -172.438183 16.262027 BFGS: 292 10:39:31 -172.736797 16.668080 BFGS: 293 10:39:32 -173.040405 17.083619 BFGS: 294 10:39:32 -173.350473 17.501781 BFGS: 295 10:39:32 -173.666631 17.921111 BFGS: 296 10:39:32 -173.989640 18.344881 BFGS: 297 10:39:32 -174.319472 18.769353 BFGS: 298 10:39:32 -174.656745 19.192668 BFGS: 299 10:39:32 -175.001165 19.624777 BFGS: 300 10:39:32 -175.353469 20.059303 BFGS: 301 10:39:32 -175.714494 20.476949 BFGS: 302 10:39:32 -176.082262 20.917687 BFGS: 303 10:39:32 -176.458563 21.362283 BFGS: 304 10:39:32 -176.843482 21.810163 BFGS: 305 10:39:32 -177.237563 22.262186 BFGS: 306 10:39:32 -177.640586 22.718230 BFGS: 307 10:39:32 -178.053672 23.179438 BFGS: 308 10:39:33 -178.475973 23.645511 BFGS: 309 10:39:33 -178.909780 24.118238 BFGS: 310 10:39:33 -179.352847 24.596643 BFGS: 311 10:39:33 -179.809597 25.083743 BFGS: 312 10:39:33 -180.275667 25.577269 BFGS: 313 10:39:33 -180.758297 26.080742 BFGS: 314 10:39:33 -181.252191 26.594318 BFGS: 315 10:39:33 -181.766582 27.120396 BFGS: 316 10:39:33 -182.299759 27.640777 BFGS: 317 10:39:33 -182.855364 28.194798 BFGS: 318 10:39:33 -183.437151 28.762163 BFGS: 319 10:39:33 -184.054766 29.345037 BFGS: 320 10:39:33 -184.712660 29.942540 BFGS: 321 10:39:33 -185.423349 30.554802 BFGS: 322 10:39:33 -186.196503 31.178428 BFGS: 323 10:39:34 -187.048312 31.815628 BFGS: 324 10:39:34 -187.994156 32.459829 BFGS: 325 10:39:34 -189.055514 33.096295 BFGS: 326 10:39:34 -190.181024 33.700358 BFGS: 327 10:39:34 -191.328107 34.226765 BFGS: 328 10:39:34 -192.500821 34.670035 BFGS: 329 10:39:34 -193.699897 35.042711 BFGS: 330 10:39:34 -194.924654 35.347128 BFGS: 331 10:39:34 -196.172673 35.590205 BFGS: 332 10:39:34 -197.442331 35.787962 BFGS: 333 10:39:34 -198.726344 35.931541 BFGS: 334 10:39:34 -200.024563 36.032171 BFGS: 335 10:39:34 -201.333036 36.100609 BFGS: 336 10:39:34 -202.649113 36.138369 BFGS: 337 10:39:35 -203.969489 36.149860 BFGS: 338 10:39:35 -205.291463 36.140533 BFGS: 339 10:39:35 -206.612164 36.114127 BFGS: 340 10:39:35 -207.929588 36.074403 BFGS: 341 10:39:35 -209.241520 36.033097 BFGS: 342 10:39:35 -210.546541 35.978422 BFGS: 343 10:39:35 -211.844703 35.921819 BFGS: 344 10:39:35 -213.137236 35.866014 BFGS: 345 10:39:35 -214.430132 35.814995 BFGS: 346 10:39:35 -215.724431 35.768755 BFGS: 347 10:39:35 -217.019790 35.727867 BFGS: 348 10:39:35 -218.317332 35.692955 BFGS: 349 10:39:35 -219.618845 35.663349 BFGS: 350 10:39:36 -220.927798 35.625208 BFGS: 351 10:39:36 -222.245364 35.600125 BFGS: 352 10:39:36 -223.580323 35.544358 BFGS: 353 10:39:36 -224.935936 35.498295 BFGS: 354 10:39:36 -226.326979 35.420718 BFGS: 355 10:39:36 -227.768172 35.292034 BFGS: 356 10:39:36 -229.283292 35.086008 BFGS: 357 10:39:36 -230.903605 34.757683 BFGS: 358 10:39:36 -232.675755 34.255703 BFGS: 359 10:39:36 -234.655411 33.512769 BFGS: 360 10:39:36 -236.909848 32.445234 BFGS: 361 10:39:36 -239.277381 31.098660 BFGS: 362 10:39:36 -241.727244 29.491321 BFGS: 363 10:39:37 -244.230389 27.663124 BFGS: 364 10:39:37 -246.749211 25.621835 BFGS: 365 10:39:37 -249.084643 23.548994 BFGS: 366 10:39:37 -251.077816 21.626819 BFGS: 367 10:39:37 -252.821499 19.823027 BFGS: 368 10:39:37 -254.376673 18.118938 BFGS: 369 10:39:37 -255.781868 16.505801 BFGS: 370 10:39:37 -257.061712 14.985535 BFGS: 371 10:39:37 -258.233454 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BFGS: 695 10:40:20 -384.370023 0.984516 BFGS: 696 10:40:20 -384.593255 1.100873 BFGS: 697 10:40:20 -384.806786 1.177181 BFGS: 698 10:40:20 -385.004775 1.191587 BFGS: 699 10:40:20 -385.176663 1.132772 BFGS: 700 10:40:21 -385.317711 0.995275 BFGS: 701 10:40:21 -385.436097 1.043999 BFGS: 702 10:40:21 -385.571901 1.111654 BFGS: 703 10:40:21 -385.702755 1.254003 BFGS: 704 10:40:21 -385.853649 1.459692 BFGS: 705 10:40:21 -386.003316 1.684213 BFGS: 706 10:40:21 -386.160484 1.886950 BFGS: 707 10:40:21 -386.314957 2.107459 BFGS: 708 10:40:21 -386.519268 2.849718 BFGS: 709 10:40:22 -386.691982 3.254005 BFGS: 710 10:40:22 -386.866980 3.561932 BFGS: 711 10:40:22 -387.049484 3.859284 BFGS: 712 10:40:22 -387.243370 4.161677 BFGS: 713 10:40:22 -387.454657 4.458164 BFGS: 714 10:40:22 -387.672839 4.712817 BFGS: 715 10:40:22 -387.899776 4.916197 BFGS: 716 10:40:22 -388.145646 5.074666 BFGS: 717 10:40:22 -388.416109 5.203145 BFGS: 718 10:40:22 -388.712845 5.312585 BFGS: 719 10:40:22 -389.037092 5.401544 BFGS: 720 10:40:22 -389.393395 5.461478 BFGS: 721 10:40:23 -389.786486 5.493674 BFGS: 722 10:40:23 -390.218369 5.504242 BFGS: 723 10:40:23 -390.688902 5.496032 BFGS: 724 10:40:23 -391.197067 5.472237 BFGS: 725 10:40:23 -391.740605 5.424386 BFGS: 726 10:40:23 -392.316013 5.359889 BFGS: 727 10:40:23 -392.919102 5.280234 BFGS: 728 10:40:23 -393.544861 5.180467 BFGS: 729 10:40:24 -394.187142 5.063060 BFGS: 730 10:40:24 -394.839270 4.932717 BFGS: 731 10:40:24 -395.493381 4.787836 BFGS: 732 10:40:24 -396.143028 4.619910 BFGS: 733 10:40:24 -396.781447 4.422072 BFGS: 734 10:40:24 -397.395447 4.209618 BFGS: 735 10:40:24 -397.977823 3.966473 BFGS: 736 10:40:24 -398.508328 3.716689 BFGS: 737 10:40:24 -398.984501 3.418266 BFGS: 738 10:40:24 -399.373745 3.146728 BFGS: 739 10:40:24 -399.691476 2.769995 BFGS: 740 10:40:24 -399.888127 2.529218 BFGS: 741 10:40:25 -400.002192 2.182854 BFGS: 742 10:40:25 -400.048542 2.155514 BFGS: 743 10:40:25 -400.086861 2.192212 BFGS: 744 10:40:25 -400.121356 2.239867 BFGS: 745 10:40:25 -400.136737 2.252998 BFGS: 746 10:40:25 -400.148740 2.249754 BFGS: 747 10:40:25 -400.155133 2.238473 BFGS: 748 10:40:25 -400.161698 2.216224 BFGS: 749 10:40:25 -400.166413 2.196755 BFGS: 750 10:40:25 -400.174168 2.221548 BFGS: 751 10:40:25 -400.186368 2.290568 BFGS: 752 10:40:26 -400.214195 2.360591 BFGS: 753 10:40:26 -400.268966 2.375845 BFGS: 754 10:40:26 -400.353861 2.253977 BFGS: 755 10:40:26 -400.445551 1.986055 BFGS: 756 10:40:26 -400.529561 1.572442 BFGS: 757 10:40:26 -400.581926 1.164265 BFGS: 758 10:40:26 -400.613981 1.044088 BFGS: 759 10:40:26 -400.655875 1.015198 BFGS: 760 10:40:26 -400.682596 1.038721 BFGS: 761 10:40:26 -400.694769 1.106312 BFGS: 762 10:40:26 -400.698744 1.146055 BFGS: 763 10:40:27 -400.701543 1.202397 BFGS: 764 10:40:27 -400.703083 1.220048 BFGS: 765 10:40:27 -400.708860 1.269072 BFGS: 766 10:40:27 -400.717608 1.299200 BFGS: 767 10:40:27 -400.742392 1.311382 BFGS: 768 10:40:27 -400.774292 1.267518 BFGS: 769 10:40:27 -400.809714 1.188671 BFGS: 770 10:40:27 -400.847094 1.085976 BFGS: 771 10:40:27 -400.884199 0.965134 BFGS: 772 10:40:27 -400.918633 0.859444 BFGS: 773 10:40:27 -400.947986 0.854381 BFGS: 774 10:40:28 -400.969844 0.853907 BFGS: 775 10:40:28 -400.981517 0.853166 BFGS: 776 10:40:28 -400.982972 0.854413 BFGS: 777 10:40:28 -400.983741 0.857957 BFGS: 778 10:40:28 -400.984303 0.865943 BFGS: 779 10:40:28 -400.984501 0.870354 BFGS: 780 10:40:28 -400.984644 0.877820 BFGS: 781 10:40:28 -400.984671 0.878757 BFGS: 782 10:40:28 -400.984896 0.883259 BFGS: 783 10:40:28 -400.985291 0.887941 BFGS: 784 10:40:28 -400.986373 0.895224 BFGS: 785 10:40:29 -400.989090 0.904751 BFGS: 786 10:40:29 -400.996173 0.915612 BFGS: 787 10:40:29 -401.014045 0.918624 BFGS: 788 10:40:29 -401.044089 0.903853 BFGS: 789 10:40:29 -401.088823 0.888036 BFGS: 790 10:40:29 -401.149895 0.895488 BFGS: 791 10:40:29 -401.226016 0.871108 BFGS: 792 10:40:29 -401.314123 0.788166 BFGS: 793 10:40:30 -401.404504 0.630211 BFGS: 794 10:40:30 -401.481266 0.344104 BFGS: 795 10:40:30 -401.498078 0.122947 BFGS: 796 10:40:30 -401.500474 0.043199 BFGS: 797 10:40:30 -401.501074 0.008611 BFGS: 798 10:40:30 -401.501091 0.001943 BFGS: 799 10:40:30 -401.501092 0.001095 BFGS: 800 10:40:31 -401.501092 0.000429 BFGS: 801 10:40:31 -401.501092 0.000111 BFGS: 802 10:40:31 -401.501092 0.000027 BFGS: 803 10:40:31 -401.501092 0.000005 BFGS: 804 10:40:31 -401.501092 0.000001 BFGS: 805 10:40:31 -401.501092 0.000000 BFGS: 806 10:40:31 -401.501092 0.000000 BFGS: 807 10:40:32 -401.501092 0.000000 Minimization converged after 807 steps. Maximum force component: 1.2193130384698288e-08 eV/Angstrom Maximum stress component: 4.204022254751401e-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', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.38100306e-28 9.70304926e-01] [6.66666667e-01 3.33333333e-01 3.03638260e-01] [3.33333333e-01 6.66666667e-01 6.36971593e-01] [0.00000000e+00 1.27553736e-28 5.07105711e-01] [6.66666667e-01 3.33333333e-01 8.40439045e-01] [3.33333333e-01 6.66666667e-01 1.73772378e-01] [0.00000000e+00 0.00000000e+00 1.32891002e-01] [6.66666667e-01 3.33333333e-01 4.66224336e-01] [3.33333333e-01 6.66666667e-01 7.99557669e-01] [0.00000000e+00 1.36057318e-28 8.19998357e-01] [6.66666667e-01 3.33333333e-01 1.53331690e-01] [3.33333333e-01 6.66666667e-01 4.86665023e-01] [0.00000000e+00 1.74323439e-28 3.19998357e-01] [6.66666667e-01 3.33333333e-01 6.53331690e-01] [3.33333333e-01 6.66666667e-01 9.86665023e-01] [0.00000000e+00 1.27553736e-28 6.69691787e-01] [6.66666667e-01 3.33333333e-01 3.02512049e-03] [3.33333333e-01 6.66666667e-01 3.36358454e-01] [0.00000000e+00 1.36057318e-28 4.62304372e-02] [6.66666667e-01 3.33333333e-01 3.79563771e-01] [3.33333333e-01 6.66666667e-01 7.12897104e-01] [0.00000000e+00 1.61568065e-28 5.93766276e-01] [6.66666667e-01 3.33333333e-01 9.27099610e-01] [3.33333333e-01 6.66666667e-01 2.60432943e-01] [0.00000000e+00 8.07840325e-29 2.08791832e-01] [6.66666667e-01 3.33333333e-01 5.42125165e-01] [3.33333333e-01 6.66666667e-01 8.75458499e-01] [0.00000000e+00 3.91164789e-28 8.95269080e-01] [6.66666667e-01 3.33333333e-01 2.28602413e-01] [3.33333333e-01 6.66666667e-01 5.61935746e-01] [0.00000000e+00 2.97625383e-28 4.31204882e-01] [6.66666667e-01 3.33333333e-01 7.64538215e-01] [3.33333333e-01 6.66666667e-01 9.78715483e-02] [0.00000000e+00 7.65322413e-29 7.44727634e-01] [6.66666667e-01 3.33333333e-01 7.80609673e-02] [3.33333333e-01 6.66666667e-01 4.11394301e-01]] cellpar = Cell([[3.4278188075587424, -1.3458735651224662e-16, -6.088564077495712e-16], [-1.7139094037793712, 2.9685781669159526, -1.8919252004394582e-14], [-4.607450654111049e-15, -2.960053344107166e-13, 27.89895322589123]]) forces = [[ 7.12792734e-25 4.58006754e-23 -4.31677394e-09] [ 7.12828789e-25 4.58006421e-23 -4.31677394e-09] [ 7.12809560e-25 4.58006754e-23 -4.31677394e-09] [-1.24571570e-24 -8.00359231e-23 7.54350127e-09] [-1.24573493e-24 -8.00359231e-23 7.54350127e-09] [-1.24573493e-24 -8.00359231e-23 7.54350127e-09] [-3.24481927e-25 -2.08463180e-23 1.96479719e-09] [-3.24481927e-25 -2.08463180e-23 1.96479719e-09] [-3.24481927e-25 -2.08463180e-23 1.96479719e-09] [ 1.31644177e-24 8.45747061e-23 -7.97129475e-09] [ 1.31643696e-24 8.45747061e-23 -7.97129475e-09] [ 1.31644177e-24 8.45747061e-23 -7.97129475e-09] [-5.28095703e-26 -3.39768848e-24 3.20237310e-10] [-5.28095703e-26 -3.39768848e-24 3.20237310e-10] [-5.28864861e-26 -3.39775509e-24 3.20237310e-10] [-5.30143213e-25 -3.40540044e-23 3.20964801e-09] [-5.30143213e-25 -3.40540044e-23 3.20964801e-09] [-5.30143213e-25 -3.40540044e-23 3.20964801e-09] [ 1.00792929e-25 6.47543444e-24 -6.10319550e-10] [ 1.00792929e-25 6.47543444e-24 -6.10319550e-10] [ 1.00792929e-25 6.47543444e-24 -6.10319550e-10] [ 7.28814269e-25 4.68223112e-23 -4.41307409e-09] [ 7.28814269e-25 4.68223112e-23 -4.41307409e-09] [ 7.28813067e-25 4.68223112e-23 -4.41307409e-09] [-1.40129040e-27 -9.12778161e-26 8.60150353e-12] [-1.39167592e-27 -9.12778161e-26 8.60150353e-12] [-1.39167592e-27 -9.12778161e-26 8.60150353e-12] [-4.70383547e-25 -3.02214889e-23 2.84841818e-09] [-4.70376336e-25 -3.02214889e-23 2.84841818e-09] [-4.70390757e-25 -3.02214889e-23 2.84841818e-09] [ 1.77973898e-24 1.14341707e-22 -1.07768767e-08] [ 1.77973898e-24 1.14341707e-22 -1.07768767e-08] [ 1.77973898e-24 1.14341707e-22 -1.07768767e-08] [-2.01373592e-24 -1.29367962e-22 1.21931304e-08] [-2.01373592e-24 -1.29367962e-22 1.21931304e-08] [-2.01372630e-24 -1.29367945e-22 1.21931304e-08]] stress = [ 4.20402225e-10 4.20402225e-10 1.18728051e-10 5.39678248e-24 -1.99607947e-25 -6.60632144e-26] energy per atom = -11.152808115220232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hR12_160_6a_6a, while relaxed is AB_hR12_166_ab2c_3c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.