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 15:59:19 -104.861580 3.2262 BFGS: 1 15:59:19 -105.301438 3.2127 BFGS: 2 15:59:19 -105.776063 3.1969 BFGS: 3 15:59:19 -106.247954 3.1799 BFGS: 4 15:59:19 -106.717007 3.1617 BFGS: 5 15:59:19 -107.183095 3.1422 BFGS: 6 15:59:19 -107.646076 3.1216 BFGS: 7 15:59:19 -108.105793 3.0998 BFGS: 8 15:59:19 -108.562078 3.0767 BFGS: 9 15:59:19 -109.014757 3.0524 BFGS: 10 15:59:19 -109.463647 3.0268 BFGS: 11 15:59:19 -109.910334 3.0129 BFGS: 12 15:59:19 -110.355053 2.9892 BFGS: 13 15:59:19 -110.795238 2.9597 BFGS: 14 15:59:19 -111.231029 2.9327 BFGS: 15 15:59:20 -111.661907 2.9007 BFGS: 16 15:59:20 -112.087751 2.8671 BFGS: 17 15:59:20 -112.508354 2.8319 BFGS: 18 15:59:20 -112.923493 2.7951 BFGS: 19 15:59:20 -113.332938 2.7566 BFGS: 20 15:59:20 -113.736446 2.7164 BFGS: 21 15:59:20 -114.133767 2.6745 BFGS: 22 15:59:20 -114.524644 2.6309 BFGS: 23 15:59:20 -114.908812 2.5854 BFGS: 24 15:59:20 -115.285997 2.5382 BFGS: 25 15:59:20 -115.655920 2.4890 BFGS: 26 15:59:20 -116.018294 2.4378 BFGS: 27 15:59:20 -116.372823 2.3847 BFGS: 28 15:59:20 -116.719245 2.3301 BFGS: 29 15:59:20 -117.057212 2.2728 BFGS: 30 15:59:20 -117.386404 2.2134 BFGS: 31 15:59:20 -117.706494 2.1518 BFGS: 32 15:59:20 -118.017146 2.0879 BFGS: 33 15:59:20 -118.318018 2.0217 BFGS: 34 15:59:20 -118.608757 1.9531 BFGS: 35 15:59:20 -118.889004 1.8821 BFGS: 36 15:59:20 -119.158389 1.8085 BFGS: 37 15:59:20 -119.416611 1.7346 BFGS: 38 15:59:21 -119.663469 1.6561 BFGS: 39 15:59:21 -119.898290 1.5748 BFGS: 40 15:59:21 -120.120685 1.4907 BFGS: 41 15:59:21 -120.330242 1.4038 BFGS: 42 15:59:21 -120.526542 1.3140 BFGS: 43 15:59:21 -120.709155 1.2213 BFGS: 44 15:59:21 -120.877642 1.1256 BFGS: 45 15:59:21 -121.031560 1.0269 BFGS: 46 15:59:21 -121.170456 0.9250 BFGS: 47 15:59:21 -121.293874 0.8200 BFGS: 48 15:59:21 -121.401416 0.7121 BFGS: 49 15:59:21 -121.492600 0.6009 BFGS: 50 15:59:21 -121.566925 0.4863 BFGS: 51 15:59:21 -121.623947 0.3685 BFGS: 52 15:59:21 -121.663248 0.2477 BFGS: 53 15:59:21 -121.684485 0.1244 BFGS: 54 15:59:21 -121.688547 0.0394 BFGS: 55 15:59:21 -121.688590 0.0416 BFGS: 56 15:59:21 -121.689576 0.0800 BFGS: 57 15:59:21 -121.692833 0.1783 BFGS: 58 15:59:21 -121.696506 0.2742 BFGS: 59 15:59:21 -121.703261 0.1808 BFGS: 60 15:59:21 -121.714782 0.2262 BFGS: 61 15:59:21 -121.728345 0.2477 BFGS: 62 15:59:21 -121.744659 0.2751 BFGS: 63 15:59:21 -121.763857 0.3072 BFGS: 64 15:59:22 -121.785883 0.3394 BFGS: 65 15:59:22 -121.810820 0.3740 BFGS: 66 15:59:22 -121.838633 0.4097 BFGS: 67 15:59:22 -121.869313 0.4463 BFGS: 68 15:59:22 -121.902917 0.4870 BFGS: 69 15:59:22 -121.939250 0.5247 BFGS: 70 15:59:22 -121.978568 0.5633 BFGS: 71 15:59:22 -122.020760 0.6022 BFGS: 72 15:59:22 -122.065815 0.6416 BFGS: 73 15:59:22 -122.113698 0.6816 BFGS: 74 15:59:22 -122.164408 0.7219 BFGS: 75 15:59:22 -122.217943 0.7626 BFGS: 76 15:59:22 -122.274303 0.8037 BFGS: 77 15:59:22 -122.333521 0.8451 BFGS: 78 15:59:22 -122.395605 0.8871 BFGS: 79 15:59:22 -122.460502 0.9294 BFGS: 80 15:59:22 -122.528216 0.9719 BFGS: 81 15:59:22 -122.598831 1.0150 BFGS: 82 15:59:22 -122.672248 1.0583 BFGS: 83 15:59:22 -122.748526 1.1020 BFGS: 84 15:59:23 -122.827675 1.1461 BFGS: 85 15:59:23 -122.909706 1.1905 BFGS: 86 15:59:23 -122.994632 1.2354 BFGS: 87 15:59:23 -123.082467 1.2806 BFGS: 88 15:59:23 -123.173227 1.3263 BFGS: 89 15:59:23 -123.266928 1.3724 BFGS: 90 15:59:23 -123.363590 1.4189 BFGS: 91 15:59:23 -123.463233 1.4658 BFGS: 92 15:59:23 -123.565937 1.5165 BFGS: 93 15:59:23 -123.671421 1.5643 BFGS: 94 15:59:23 -123.780356 1.6128 BFGS: 95 15:59:23 -123.892374 1.6616 BFGS: 96 15:59:23 -124.007509 1.7109 BFGS: 97 15:59:23 -124.125838 1.7623 BFGS: 98 15:59:23 -124.247269 1.8142 BFGS: 99 15:59:23 -124.371909 1.8652 BFGS: 100 15:59:23 -124.500043 1.9167 BFGS: 101 15:59:23 -124.631480 1.9687 BFGS: 102 15:59:23 -124.766277 2.0212 BFGS: 103 15:59:23 -124.904488 2.0743 BFGS: 104 15:59:24 -125.046171 2.1280 BFGS: 105 15:59:24 -125.191387 2.1824 BFGS: 106 15:59:24 -125.340207 2.2374 BFGS: 107 15:59:24 -125.492705 2.2932 BFGS: 108 15:59:24 -125.648962 2.3496 BFGS: 109 15:59:24 -125.809070 2.4067 BFGS: 110 15:59:24 -125.973129 2.4647 BFGS: 111 15:59:24 -126.141248 2.5234 BFGS: 112 15:59:24 -126.313551 2.5830 BFGS: 113 15:59:24 -126.490175 2.6434 BFGS: 114 15:59:24 -126.671275 2.7047 BFGS: 115 15:59:24 -126.857025 2.7671 BFGS: 116 15:59:24 -127.047624 2.8304 BFGS: 117 15:59:24 -127.243296 2.8948 BFGS: 118 15:59:24 -127.444317 2.9609 BFGS: 119 15:59:24 -127.651058 3.0278 BFGS: 120 15:59:24 -127.863762 3.0959 BFGS: 121 15:59:24 -128.082880 3.1654 BFGS: 122 15:59:24 -128.308907 3.2365 BFGS: 123 15:59:24 -128.542458 3.3098 BFGS: 124 15:59:25 -128.784245 3.3846 BFGS: 125 15:59:25 -129.035212 3.4631 BFGS: 126 15:59:25 -129.296537 3.5421 BFGS: 127 15:59:25 -129.569410 3.6262 BFGS: 128 15:59:25 -129.855892 3.7103 BFGS: 129 15:59:25 -130.157852 3.8004 BFGS: 130 15:59:25 -130.478684 3.8918 BFGS: 131 15:59:25 -130.821406 3.9877 BFGS: 132 15:59:25 -131.191164 4.0891 BFGS: 133 15:59:25 -131.593947 4.1968 BFGS: 134 15:59:25 -132.036937 4.3115 BFGS: 135 15:59:25 -132.528118 4.4341 BFGS: 136 15:59:25 -133.075143 4.5640 BFGS: 137 15:59:25 -133.683268 4.7009 BFGS: 138 15:59:25 -134.352532 4.8425 BFGS: 139 15:59:25 -135.041617 4.9827 BFGS: 140 15:59:25 -135.510154 5.0876 BFGS: 141 15:59:25 -135.975779 5.1828 BFGS: 142 15:59:25 -136.438800 5.2762 BFGS: 143 15:59:25 -136.898584 5.3545 BFGS: 144 15:59:25 -137.355097 5.4212 BFGS: 145 15:59:25 -137.808386 5.4834 BFGS: 146 15:59:25 -138.259071 5.5343 BFGS: 147 15:59:25 -138.707606 5.5763 BFGS: 148 15:59:25 -139.154851 5.6097 BFGS: 149 15:59:25 -139.601850 5.6347 BFGS: 150 15:59:25 -140.028071 5.6507 BFGS: 151 15:59:25 -140.430791 5.6588 BFGS: 152 15:59:26 -140.814698 5.6603 BFGS: 153 15:59:26 -141.179673 5.6560 BFGS: 154 15:59:26 -141.527739 5.6464 BFGS: 155 15:59:26 -141.860409 5.6321 BFGS: 156 15:59:26 -142.178825 5.6131 BFGS: 157 15:59:26 -142.484299 5.5973 BFGS: 158 15:59:26 -142.777119 5.5700 BFGS: 159 15:59:26 -143.058394 5.5404 BFGS: 160 15:59:26 -143.328862 5.5060 BFGS: 161 15:59:26 -143.589435 5.4686 BFGS: 162 15:59:26 -143.841034 5.4287 BFGS: 163 15:59:26 -144.084586 5.3868 BFGS: 164 15:59:26 -144.321010 5.3460 BFGS: 165 15:59:26 -144.551194 5.3087 BFGS: 166 15:59:26 -144.776190 5.2694 BFGS: 167 15:59:26 -144.996659 5.2243 BFGS: 168 15:59:26 -145.213123 5.1787 BFGS: 169 15:59:26 -145.426112 5.1312 BFGS: 170 15:59:26 -145.636191 5.0833 BFGS: 171 15:59:26 -145.843813 5.0351 BFGS: 172 15:59:26 -146.049382 4.9866 BFGS: 173 15:59:26 -146.253255 4.9377 BFGS: 174 15:59:26 -146.455747 4.8885 BFGS: 175 15:59:26 -146.657137 4.8390 BFGS: 176 15:59:26 -146.857671 4.7918 BFGS: 177 15:59:26 -147.057857 4.7483 BFGS: 178 15:59:27 -147.257911 4.7050 BFGS: 179 15:59:27 -147.457898 4.6566 BFGS: 180 15:59:27 -147.657759 4.6048 BFGS: 181 15:59:27 -147.857558 4.5524 BFGS: 182 15:59:27 -148.057411 4.4993 BFGS: 183 15:59:27 -148.257419 4.4455 BFGS: 184 15:59:27 -148.457674 4.3910 BFGS: 185 15:59:27 -148.658439 4.3386 BFGS: 186 15:59:27 -148.859571 4.2826 BFGS: 187 15:59:27 -149.061149 4.2258 BFGS: 188 15:59:27 -149.263231 4.1681 BFGS: 189 15:59:27 -149.465870 4.1095 BFGS: 190 15:59:27 -149.669122 4.0569 BFGS: 191 15:59:27 -149.872979 3.9967 BFGS: 192 15:59:27 -150.077514 3.9350 BFGS: 193 15:59:27 -150.282737 3.8721 BFGS: 194 15:59:27 -150.488699 3.8094 BFGS: 195 15:59:27 -150.695370 3.7441 BFGS: 196 15:59:27 -150.902791 3.6776 BFGS: 197 15:59:27 -151.111042 3.6111 BFGS: 198 15:59:27 -151.320078 3.5421 BFGS: 199 15:59:27 -151.529863 3.4717 BFGS: 200 15:59:27 -151.740398 3.3997 BFGS: 201 15:59:27 -151.951680 3.3263 BFGS: 202 15:59:27 -152.163703 3.2513 BFGS: 203 15:59:28 -152.376457 3.1747 BFGS: 204 15:59:28 -152.589931 3.0963 BFGS: 205 15:59:28 -152.804136 3.0174 BFGS: 206 15:59:28 -153.019084 3.0285 BFGS: 207 15:59:28 -153.234680 3.0442 BFGS: 208 15:59:28 -153.450910 3.0605 BFGS: 209 15:59:28 -153.667756 3.0774 BFGS: 210 15:59:28 -153.885201 3.0949 BFGS: 211 15:59:28 -154.103271 3.1139 BFGS: 212 15:59:28 -154.321951 3.1328 BFGS: 213 15:59:28 -154.541153 3.1520 BFGS: 214 15:59:29 -154.760844 3.1720 BFGS: 215 15:59:29 -154.981002 3.1925 BFGS: 216 15:59:29 -155.201633 3.2142 BFGS: 217 15:59:29 -155.422623 3.2360 BFGS: 218 15:59:29 -155.644008 3.2586 BFGS: 219 15:59:29 -155.865842 3.2820 BFGS: 220 15:59:29 -156.087985 3.3059 BFGS: 221 15:59:29 -156.310443 3.3306 BFGS: 222 15:59:29 -156.533163 3.3559 BFGS: 223 15:59:29 -156.756121 3.3820 BFGS: 224 15:59:29 -156.979333 3.4090 BFGS: 225 15:59:30 -157.202724 3.4367 BFGS: 226 15:59:30 -157.426896 3.4689 BFGS: 227 15:59:30 -157.651046 3.4978 BFGS: 228 15:59:30 -157.875180 3.5275 BFGS: 229 15:59:30 -158.099278 3.5579 BFGS: 230 15:59:30 -158.323354 3.5890 BFGS: 231 15:59:30 -158.547326 3.6209 BFGS: 232 15:59:30 -158.771780 3.6551 BFGS: 233 15:59:30 -158.995972 3.6885 BFGS: 234 15:59:30 -159.220938 3.7243 BFGS: 235 15:59:30 -159.445595 3.7592 BFGS: 236 15:59:30 -159.669903 3.8178 BFGS: 237 15:59:30 -159.893784 3.9209 BFGS: 238 15:59:30 -160.117307 4.0265 BFGS: 239 15:59:30 -160.340341 4.1319 BFGS: 240 15:59:30 -160.562961 4.2397 BFGS: 241 15:59:30 -160.785072 4.3471 BFGS: 242 15:59:30 -161.006697 4.4572 BFGS: 243 15:59:30 -161.227709 4.5667 BFGS: 244 15:59:31 -161.448207 4.6790 BFGS: 245 15:59:31 -161.668055 4.7902 BFGS: 246 15:59:31 -161.887407 4.9047 BFGS: 247 15:59:31 -162.106079 5.0175 BFGS: 248 15:59:31 -162.324297 5.1346 BFGS: 249 15:59:31 -162.541813 5.2483 BFGS: 250 15:59:31 -162.758975 5.3684 BFGS: 251 15:59:31 -162.975399 5.4823 BFGS: 252 15:59:31 -163.191671 5.6063 BFGS: 253 15:59:31 -163.407153 5.7199 BFGS: 254 15:59:31 -163.622784 5.8494 BFGS: 255 15:59:31 -163.837639 5.9617 BFGS: 256 15:59:31 -164.052868 6.0931 BFGS: 257 15:59:31 -164.267743 6.2081 BFGS: 258 15:59:31 -164.482806 6.3389 BFGS: 259 15:59:31 -164.697509 6.4574 BFGS: 260 15:59:31 -164.912710 6.5880 BFGS: 261 15:59:31 -165.127962 6.7108 BFGS: 262 15:59:31 -165.343848 6.8414 BFGS: 263 15:59:31 -165.560182 6.9674 BFGS: 264 15:59:31 -165.777344 7.0989 BFGS: 265 15:59:31 -165.995267 7.2273 BFGS: 266 15:59:31 -166.214395 7.4629 BFGS: 267 15:59:31 -166.434401 7.7571 BFGS: 268 15:59:31 -166.655829 8.0540 BFGS: 269 15:59:31 -166.878553 8.3577 BFGS: 270 15:59:31 -167.102934 8.6596 BFGS: 271 15:59:32 -167.328808 8.9731 BFGS: 272 15:59:32 -167.556674 9.2917 BFGS: 273 15:59:32 -167.786424 9.6153 BFGS: 274 15:59:32 -168.018396 9.9441 BFGS: 275 15:59:32 -168.252547 10.2779 BFGS: 276 15:59:32 -168.489202 10.6169 BFGS: 277 15:59:32 -168.728327 10.9610 BFGS: 278 15:59:32 -168.970256 11.3103 BFGS: 279 15:59:32 -169.214999 11.6627 BFGS: 280 15:59:32 -169.462872 12.0189 BFGS: 281 15:59:32 -169.713838 12.3817 BFGS: 282 15:59:32 -169.968250 12.7509 BFGS: 283 15:59:32 -170.226011 13.1253 BFGS: 284 15:59:32 -170.487628 13.5037 BFGS: 285 15:59:32 -170.753159 13.8840 BFGS: 286 15:59:32 -171.022800 14.2703 BFGS: 287 15:59:32 -171.296343 14.6632 BFGS: 288 15:59:32 -171.574847 15.0580 BFGS: 289 15:59:32 -171.857764 15.4489 BFGS: 290 15:59:32 -172.145619 15.8531 BFGS: 291 15:59:32 -172.438183 16.2620 BFGS: 292 15:59:32 -172.736797 16.6681 BFGS: 293 15:59:32 -173.040405 17.0836 BFGS: 294 15:59:32 -173.350473 17.5018 BFGS: 295 15:59:32 -173.666631 17.9211 BFGS: 296 15:59:32 -173.989640 18.3449 BFGS: 297 15:59:32 -174.319472 18.7694 BFGS: 298 15:59:33 -174.656745 19.1927 BFGS: 299 15:59:33 -175.001165 19.6248 BFGS: 300 15:59:33 -175.353469 20.0593 BFGS: 301 15:59:33 -175.714494 20.4769 BFGS: 302 15:59:33 -176.082262 20.9177 BFGS: 303 15:59:33 -176.458563 21.3623 BFGS: 304 15:59:33 -176.843482 21.8102 BFGS: 305 15:59:33 -177.237563 22.2622 BFGS: 306 15:59:33 -177.640586 22.7182 BFGS: 307 15:59:33 -178.053672 23.1794 BFGS: 308 15:59:33 -178.475973 23.6455 BFGS: 309 15:59:33 -178.909780 24.1182 BFGS: 310 15:59:33 -179.352847 24.5966 BFGS: 311 15:59:33 -179.809597 25.0837 BFGS: 312 15:59:33 -180.275667 25.5773 BFGS: 313 15:59:34 -180.758297 26.0807 BFGS: 314 15:59:34 -181.252191 26.5943 BFGS: 315 15:59:34 -181.766582 27.1204 BFGS: 316 15:59:34 -182.299759 27.6408 BFGS: 317 15:59:34 -182.855364 28.1948 BFGS: 318 15:59:34 -183.437151 28.7622 BFGS: 319 15:59:34 -184.054766 29.3450 BFGS: 320 15:59:34 -184.712660 29.9425 BFGS: 321 15:59:34 -185.423349 30.5548 BFGS: 322 15:59:34 -186.196503 31.1784 BFGS: 323 15:59:34 -187.048312 31.8156 BFGS: 324 15:59:34 -187.994156 32.4598 BFGS: 325 15:59:34 -189.055514 33.0963 BFGS: 326 15:59:34 -190.181024 33.7004 BFGS: 327 15:59:34 -191.328107 34.2268 BFGS: 328 15:59:34 -192.500821 34.6700 BFGS: 329 15:59:34 -193.699897 35.0427 BFGS: 330 15:59:35 -194.924654 35.3471 BFGS: 331 15:59:35 -196.172673 35.5902 BFGS: 332 15:59:35 -197.442331 35.7880 BFGS: 333 15:59:35 -198.726344 35.9315 BFGS: 334 15:59:35 -200.024563 36.0322 BFGS: 335 15:59:35 -201.333036 36.1006 BFGS: 336 15:59:35 -202.649113 36.1384 BFGS: 337 15:59:35 -203.969489 36.1499 BFGS: 338 15:59:35 -205.291463 36.1405 BFGS: 339 15:59:35 -206.612164 36.1141 BFGS: 340 15:59:35 -207.929588 36.0744 BFGS: 341 15:59:35 -209.241520 36.0331 BFGS: 342 15:59:35 -210.546541 35.9784 BFGS: 343 15:59:36 -211.844703 35.9218 BFGS: 344 15:59:36 -213.137236 35.8660 BFGS: 345 15:59:36 -214.430132 35.8150 BFGS: 346 15:59:36 -215.724431 35.7688 BFGS: 347 15:59:36 -217.019790 35.7279 BFGS: 348 15:59:36 -218.317332 35.6930 BFGS: 349 15:59:36 -219.618845 35.6633 BFGS: 350 15:59:36 -220.927798 35.6252 BFGS: 351 15:59:36 -222.245364 35.6001 BFGS: 352 15:59:36 -223.580323 35.5444 BFGS: 353 15:59:36 -224.935936 35.4983 BFGS: 354 15:59:36 -226.326979 35.4207 BFGS: 355 15:59:37 -227.768172 35.2920 BFGS: 356 15:59:37 -229.283292 35.0860 BFGS: 357 15:59:37 -230.903605 34.7577 BFGS: 358 15:59:37 -232.675755 34.2557 BFGS: 359 15:59:37 -234.655411 33.5128 BFGS: 360 15:59:37 -236.909848 32.4452 BFGS: 361 15:59:37 -239.277381 31.0987 BFGS: 362 15:59:37 -241.727244 29.4913 BFGS: 363 15:59:37 -244.230389 27.6631 BFGS: 364 15:59:37 -246.749211 25.6218 BFGS: 365 15:59:37 -249.084643 23.5490 BFGS: 366 15:59:37 -251.077816 21.6268 BFGS: 367 15:59:37 -252.821499 19.8230 BFGS: 368 15:59:38 -254.376673 18.1189 BFGS: 369 15:59:38 -255.781868 16.5058 BFGS: 370 15:59:38 -257.061712 14.9855 BFGS: 371 15:59:38 -258.233454 13.5396 BFGS: 372 15:59:38 -259.308024 12.1709 BFGS: 373 15:59:38 -260.294912 10.8760 BFGS: 374 15:59:38 -261.201990 9.6517 BFGS: 375 15:59:38 -262.036152 8.4965 BFGS: 376 15:59:38 -262.803645 7.4039 BFGS: 377 15:59:38 -263.510347 6.3721 BFGS: 378 15:59:38 -264.161881 6.2450 BFGS: 379 15:59:38 -264.763604 6.1270 BFGS: 380 15:59:38 -265.321391 6.0026 BFGS: 381 15:59:38 -265.840055 5.8718 BFGS: 382 15:59:39 -266.317240 5.7364 BFGS: 383 15:59:39 -266.741860 5.6008 BFGS: 384 15:59:39 -267.124540 5.4654 BFGS: 385 15:59:39 -267.474088 5.3300 BFGS: 386 15:59:39 -267.797686 5.1946 BFGS: 387 15:59:39 -268.101310 5.0603 BFGS: 388 15:59:39 -268.389678 4.9250 BFGS: 389 15:59:39 -268.666617 4.7907 BFGS: 390 15:59:39 -268.935152 4.6564 BFGS: 391 15:59:39 -269.197621 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1.6842 BFGS: 706 15:59:57 -386.160484 1.8870 BFGS: 707 15:59:57 -386.314957 2.1075 BFGS: 708 15:59:57 -386.519268 2.8497 BFGS: 709 15:59:57 -386.691982 3.2540 BFGS: 710 15:59:57 -386.866980 3.5619 BFGS: 711 15:59:57 -387.049484 3.8593 BFGS: 712 15:59:57 -387.243370 4.1617 BFGS: 713 15:59:57 -387.454657 4.4582 BFGS: 714 15:59:57 -387.672839 4.7128 BFGS: 715 15:59:57 -387.899776 4.9162 BFGS: 716 15:59:58 -388.145646 5.0747 BFGS: 717 15:59:58 -388.416109 5.2031 BFGS: 718 15:59:58 -388.712845 5.3126 BFGS: 719 15:59:58 -389.037092 5.4015 BFGS: 720 15:59:58 -389.393395 5.4615 BFGS: 721 15:59:58 -389.786486 5.4937 BFGS: 722 15:59:58 -390.218369 5.5042 BFGS: 723 15:59:58 -390.688902 5.4960 BFGS: 724 15:59:58 -391.197067 5.4722 BFGS: 725 15:59:58 -391.740605 5.4244 BFGS: 726 15:59:58 -392.316013 5.3599 BFGS: 727 15:59:58 -392.919102 5.2802 BFGS: 728 15:59:58 -393.544861 5.1805 BFGS: 729 15:59:58 -394.187142 5.0631 BFGS: 730 15:59:58 -394.839270 4.9327 BFGS: 731 15:59:58 -395.493381 4.7878 BFGS: 732 15:59:58 -396.143028 4.6199 BFGS: 733 15:59:58 -396.781447 4.4221 BFGS: 734 15:59:58 -397.395447 4.2096 BFGS: 735 15:59:58 -397.977823 3.9665 BFGS: 736 15:59:58 -398.508328 3.7167 BFGS: 737 15:59:59 -398.984501 3.4183 BFGS: 738 15:59:59 -399.373745 3.1467 BFGS: 739 15:59:59 -399.691476 2.7700 BFGS: 740 15:59:59 -399.888127 2.5292 BFGS: 741 15:59:59 -400.002192 2.1829 BFGS: 742 15:59:59 -400.048542 2.1555 BFGS: 743 15:59:59 -400.086861 2.1922 BFGS: 744 15:59:59 -400.121356 2.2399 BFGS: 745 15:59:59 -400.136737 2.2530 BFGS: 746 15:59:59 -400.148740 2.2498 BFGS: 747 15:59:59 -400.155133 2.2385 BFGS: 748 15:59:59 -400.161698 2.2162 BFGS: 749 15:59:59 -400.166413 2.1968 BFGS: 750 15:59:59 -400.174168 2.2215 BFGS: 751 15:59:59 -400.186368 2.2906 BFGS: 752 15:59:59 -400.214195 2.3606 BFGS: 753 15:59:59 -400.268966 2.3758 BFGS: 754 15:59:59 -400.353861 2.2540 BFGS: 755 15:59:59 -400.445551 1.9861 BFGS: 756 15:59:59 -400.529561 1.5724 BFGS: 757 15:59:59 -400.581926 1.1643 BFGS: 758 16:00:00 -400.613981 1.0441 BFGS: 759 16:00:00 -400.655875 1.0152 BFGS: 760 16:00:00 -400.682596 1.0387 BFGS: 761 16:00:00 -400.694769 1.1063 BFGS: 762 16:00:00 -400.698744 1.1461 BFGS: 763 16:00:00 -400.701543 1.2024 BFGS: 764 16:00:00 -400.703083 1.2200 BFGS: 765 16:00:00 -400.708860 1.2691 BFGS: 766 16:00:00 -400.717608 1.2992 BFGS: 767 16:00:00 -400.742392 1.3114 BFGS: 768 16:00:00 -400.774292 1.2675 BFGS: 769 16:00:00 -400.809714 1.1887 BFGS: 770 16:00:00 -400.847094 1.0860 BFGS: 771 16:00:00 -400.884199 0.9651 BFGS: 772 16:00:00 -400.918633 0.8594 BFGS: 773 16:00:00 -400.947986 0.8544 BFGS: 774 16:00:00 -400.969844 0.8539 BFGS: 775 16:00:00 -400.981517 0.8532 BFGS: 776 16:00:00 -400.982972 0.8544 BFGS: 777 16:00:01 -400.983741 0.8580 BFGS: 778 16:00:01 -400.984303 0.8659 BFGS: 779 16:00:01 -400.984501 0.8704 BFGS: 780 16:00:01 -400.984644 0.8778 BFGS: 781 16:00:01 -400.984671 0.8788 BFGS: 782 16:00:01 -400.984896 0.8833 BFGS: 783 16:00:01 -400.985291 0.8879 BFGS: 784 16:00:01 -400.986373 0.8952 BFGS: 785 16:00:01 -400.989090 0.9048 BFGS: 786 16:00:01 -400.996173 0.9156 BFGS: 787 16:00:01 -401.014045 0.9186 BFGS: 788 16:00:01 -401.044089 0.9039 BFGS: 789 16:00:01 -401.088823 0.8880 BFGS: 790 16:00:01 -401.149895 0.8955 BFGS: 791 16:00:01 -401.226016 0.8711 BFGS: 792 16:00:01 -401.314123 0.7882 BFGS: 793 16:00:01 -401.404504 0.6302 BFGS: 794 16:00:01 -401.481266 0.3441 BFGS: 795 16:00:01 -401.498078 0.1229 BFGS: 796 16:00:01 -401.500474 0.0432 BFGS: 797 16:00:02 -401.501074 0.0086 BFGS: 798 16:00:02 -401.501091 0.0019 BFGS: 799 16:00:02 -401.501092 0.0011 BFGS: 800 16:00:02 -401.501092 0.0004 BFGS: 801 16:00:02 -401.501092 0.0001 BFGS: 802 16:00:02 -401.501092 0.0000 BFGS: 803 16:00:02 -401.501092 0.0000 BFGS: 804 16:00:02 -401.501092 0.0000 BFGS: 805 16:00:02 -401.501092 0.0000 BFGS: 806 16:00:02 -401.501092 0.0000 BFGS: 807 16:00:02 -401.501092 0.0000 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.