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 13:14:58 -104.861580 3.226153 BFGS: 1 13:14:59 -105.301438 3.212739 BFGS: 2 13:14:59 -105.776063 3.196934 BFGS: 3 13:14:59 -106.247954 3.179896 BFGS: 4 13:15:00 -106.717007 3.161655 BFGS: 5 13:15:01 -107.183095 3.142222 BFGS: 6 13:15:01 -107.646076 3.121595 BFGS: 7 13:15:02 -108.105793 3.099760 BFGS: 8 13:15:02 -108.562078 3.076698 BFGS: 9 13:15:03 -109.014757 3.052385 BFGS: 10 13:15:03 -109.463647 3.026791 BFGS: 11 13:15:04 -109.910334 3.012912 BFGS: 12 13:15:05 -110.355053 2.989154 BFGS: 13 13:15:05 -110.795238 2.959663 BFGS: 14 13:15:05 -111.231029 2.932679 BFGS: 15 13:15:06 -111.661907 2.900723 BFGS: 16 13:15:06 -112.087751 2.867132 BFGS: 17 13:15:06 -112.508354 2.831920 BFGS: 18 13:15:07 -112.923493 2.795080 BFGS: 19 13:15:07 -113.332938 2.756590 BFGS: 20 13:15:08 -113.736446 2.716420 BFGS: 21 13:15:08 -114.133767 2.674534 BFGS: 22 13:15:09 -114.524644 2.630891 BFGS: 23 13:15:09 -114.908812 2.585447 BFGS: 24 13:15:09 -115.285997 2.538156 BFGS: 25 13:15:09 -115.655920 2.488971 BFGS: 26 13:15:10 -116.018294 2.437841 BFGS: 27 13:15:10 -116.372823 2.384717 BFGS: 28 13:15:11 -116.719245 2.330098 BFGS: 29 13:15:11 -117.057212 2.272834 BFGS: 30 13:15:12 -117.386404 2.213418 BFGS: 31 13:15:12 -117.706494 2.151793 BFGS: 32 13:15:13 -118.017146 2.087904 BFGS: 33 13:15:13 -118.318018 2.021693 BFGS: 34 13:15:14 -118.608757 1.953102 BFGS: 35 13:15:14 -118.889004 1.882071 BFGS: 36 13:15:15 -119.158389 1.808540 BFGS: 37 13:15:15 -119.416611 1.734558 BFGS: 38 13:15:15 -119.663469 1.656118 BFGS: 39 13:15:15 -119.898290 1.574822 BFGS: 40 13:15:15 -120.120685 1.490732 BFGS: 41 13:15:15 -120.330242 1.403821 BFGS: 42 13:15:15 -120.526542 1.314038 BFGS: 43 13:15:15 -120.709155 1.221325 BFGS: 44 13:15:15 -120.877642 1.125622 BFGS: 45 13:15:15 -121.031560 1.026874 BFGS: 46 13:15:15 -121.170456 0.925027 BFGS: 47 13:15:16 -121.293874 0.820035 BFGS: 48 13:15:16 -121.401416 0.712062 BFGS: 49 13:15:16 -121.492600 0.600881 BFGS: 50 13:15:16 -121.566925 0.486278 BFGS: 51 13:15:16 -121.623947 0.368521 BFGS: 52 13:15:16 -121.663248 0.247748 BFGS: 53 13:15:16 -121.684485 0.124362 BFGS: 54 13:15:16 -121.688547 0.039360 BFGS: 55 13:15:16 -121.688590 0.041553 BFGS: 56 13:15:16 -121.689576 0.080047 BFGS: 57 13:15:16 -121.692833 0.178288 BFGS: 58 13:15:16 -121.696506 0.274153 BFGS: 59 13:15:16 -121.703261 0.180758 BFGS: 60 13:15:16 -121.714782 0.226189 BFGS: 61 13:15:16 -121.728345 0.247667 BFGS: 62 13:15:16 -121.744659 0.275134 BFGS: 63 13:15:17 -121.763857 0.307249 BFGS: 64 13:15:17 -121.785883 0.339444 BFGS: 65 13:15:17 -121.810820 0.373985 BFGS: 66 13:15:17 -121.838633 0.409673 BFGS: 67 13:15:17 -121.869313 0.446282 BFGS: 68 13:15:17 -121.902917 0.486991 BFGS: 69 13:15:17 -121.939250 0.524747 BFGS: 70 13:15:17 -121.978568 0.563280 BFGS: 71 13:15:18 -122.020760 0.602152 BFGS: 72 13:15:18 -122.065815 0.641643 BFGS: 73 13:15:18 -122.113698 0.681558 BFGS: 74 13:15:18 -122.164408 0.721882 BFGS: 75 13:15:18 -122.217943 0.762598 BFGS: 76 13:15:18 -122.274303 0.803663 BFGS: 77 13:15:18 -122.333521 0.845137 BFGS: 78 13:15:18 -122.395605 0.887085 BFGS: 79 13:15:18 -122.460502 0.929363 BFGS: 80 13:15:18 -122.528216 0.971877 BFGS: 81 13:15:18 -122.598831 1.014958 BFGS: 82 13:15:18 -122.672248 1.058274 BFGS: 83 13:15:19 -122.748526 1.101973 BFGS: 84 13:15:19 -122.827675 1.146052 BFGS: 85 13:15:19 -122.909706 1.190516 BFGS: 86 13:15:19 -122.994632 1.235371 BFGS: 87 13:15:19 -123.082467 1.280625 BFGS: 88 13:15:19 -123.173227 1.326285 BFGS: 89 13:15:19 -123.266928 1.372359 BFGS: 90 13:15:19 -123.363590 1.418857 BFGS: 91 13:15:19 -123.463233 1.465787 BFGS: 92 13:15:19 -123.565937 1.516455 BFGS: 93 13:15:19 -123.671421 1.564265 BFGS: 94 13:15:19 -123.780356 1.612764 BFGS: 95 13:15:19 -123.892374 1.661584 BFGS: 96 13:15:19 -124.007509 1.710864 BFGS: 97 13:15:19 -124.125838 1.762296 BFGS: 98 13:15:20 -124.247269 1.814238 BFGS: 99 13:15:20 -124.371909 1.865164 BFGS: 100 13:15:20 -124.500043 1.916689 BFGS: 101 13:15:20 -124.631480 1.968663 BFGS: 102 13:15:20 -124.766277 2.021189 BFGS: 103 13:15:20 -124.904488 2.074306 BFGS: 104 13:15:20 -125.046171 2.128039 BFGS: 105 13:15:21 -125.191387 2.182410 BFGS: 106 13:15:21 -125.340207 2.237441 BFGS: 107 13:15:21 -125.492705 2.293156 BFGS: 108 13:15:22 -125.648962 2.349580 BFGS: 109 13:15:22 -125.809070 2.406742 BFGS: 110 13:15:23 -125.973129 2.464669 BFGS: 111 13:15:23 -126.141248 2.523396 BFGS: 112 13:15:24 -126.313551 2.582957 BFGS: 113 13:15:24 -126.490175 2.643391 BFGS: 114 13:15:24 -126.671275 2.704742 BFGS: 115 13:15:24 -126.857025 2.767057 BFGS: 116 13:15:24 -127.047624 2.830388 BFGS: 117 13:15:24 -127.243296 2.894797 BFGS: 118 13:15:24 -127.444317 2.960885 BFGS: 119 13:15:24 -127.651058 3.027761 BFGS: 120 13:15:24 -127.863762 3.095886 BFGS: 121 13:15:24 -128.082880 3.165414 BFGS: 122 13:15:24 -128.308907 3.236470 BFGS: 123 13:15:24 -128.542458 3.309756 BFGS: 124 13:15:24 -128.784245 3.384566 BFGS: 125 13:15:24 -129.035212 3.463069 BFGS: 126 13:15:24 -129.296537 3.542126 BFGS: 127 13:15:24 -129.569410 3.626179 BFGS: 128 13:15:24 -129.855892 3.710333 BFGS: 129 13:15:24 -130.157852 3.800438 BFGS: 130 13:15:24 -130.478684 3.891806 BFGS: 131 13:15:24 -130.821406 3.987714 BFGS: 132 13:15:24 -131.191164 4.089121 BFGS: 133 13:15:24 -131.593947 4.196806 BFGS: 134 13:15:25 -132.036937 4.311543 BFGS: 135 13:15:25 -132.528118 4.434135 BFGS: 136 13:15:25 -133.075143 4.564039 BFGS: 137 13:15:25 -133.683268 4.700860 BFGS: 138 13:15:25 -134.352532 4.842511 BFGS: 139 13:15:25 -135.041617 4.982716 BFGS: 140 13:15:25 -135.510154 5.087645 BFGS: 141 13:15:25 -135.975779 5.182781 BFGS: 142 13:15:25 -136.438800 5.276179 BFGS: 143 13:15:25 -136.898584 5.354528 BFGS: 144 13:15:25 -137.355097 5.421228 BFGS: 145 13:15:25 -137.808386 5.483436 BFGS: 146 13:15:25 -138.259071 5.534303 BFGS: 147 13:15:25 -138.707606 5.576349 BFGS: 148 13:15:25 -139.154851 5.609743 BFGS: 149 13:15:25 -139.601850 5.634671 BFGS: 150 13:15:25 -140.028071 5.650652 BFGS: 151 13:15:25 -140.430791 5.658833 BFGS: 152 13:15:25 -140.814698 5.660279 BFGS: 153 13:15:26 -141.179673 5.655959 BFGS: 154 13:15:26 -141.527739 5.646443 BFGS: 155 13:15:26 -141.860409 5.632090 BFGS: 156 13:15:26 -142.178826 5.613147 BFGS: 157 13:15:26 -142.484299 5.597328 BFGS: 158 13:15:26 -142.777119 5.569961 BFGS: 159 13:15:26 -143.058394 5.540432 BFGS: 160 13:15:26 -143.328862 5.505967 BFGS: 161 13:15:26 -143.589435 5.468560 BFGS: 162 13:15:26 -143.841034 5.428678 BFGS: 163 13:15:26 -144.084586 5.386770 BFGS: 164 13:15:26 -144.321010 5.345984 BFGS: 165 13:15:26 -144.551194 5.308730 BFGS: 166 13:15:26 -144.776190 5.269384 BFGS: 167 13:15:26 -144.996659 5.224283 BFGS: 168 13:15:26 -145.213123 5.178692 BFGS: 169 13:15:26 -145.426112 5.131174 BFGS: 170 13:15:26 -145.636191 5.083302 BFGS: 171 13:15:26 -145.843813 5.035102 BFGS: 172 13:15:26 -146.049382 4.986580 BFGS: 173 13:15:26 -146.253255 4.937733 BFGS: 174 13:15:26 -146.455747 4.888547 BFGS: 175 13:15:27 -146.657137 4.839002 BFGS: 176 13:15:27 -146.857671 4.791812 BFGS: 177 13:15:27 -147.057857 4.748273 BFGS: 178 13:15:28 -147.257911 4.705049 BFGS: 179 13:15:28 -147.457898 4.656602 BFGS: 180 13:15:29 -147.657759 4.604816 BFGS: 181 13:15:29 -147.857558 4.552392 BFGS: 182 13:15:30 -148.057411 4.499302 BFGS: 183 13:15:30 -148.257419 4.445517 BFGS: 184 13:15:31 -148.457674 4.391009 BFGS: 185 13:15:31 -148.658439 4.338558 BFGS: 186 13:15:31 -148.859571 4.282641 BFGS: 187 13:15:32 -149.061149 4.225838 BFGS: 188 13:15:32 -149.263231 4.168136 BFGS: 189 13:15:32 -149.465870 4.109510 BFGS: 190 13:15:32 -149.669122 4.056864 BFGS: 191 13:15:32 -149.872979 3.996684 BFGS: 192 13:15:32 -150.077514 3.934953 BFGS: 193 13:15:32 -150.282737 3.872095 BFGS: 194 13:15:33 -150.488699 3.809362 BFGS: 195 13:15:33 -150.695369 3.744074 BFGS: 196 13:15:34 -150.902790 3.677578 BFGS: 197 13:15:34 -151.111042 3.611115 BFGS: 198 13:15:34 -151.320078 3.542088 BFGS: 199 13:15:35 -151.529863 3.471650 BFGS: 200 13:15:35 -151.740398 3.399749 BFGS: 201 13:15:36 -151.951680 3.326327 BFGS: 202 13:15:36 -152.163703 3.251325 BFGS: 203 13:15:36 -152.376457 3.174679 BFGS: 204 13:15:37 -152.589931 3.096326 BFGS: 205 13:15:37 -152.804136 3.017435 BFGS: 206 13:15:37 -153.019084 3.028458 BFGS: 207 13:15:38 -153.234680 3.044217 BFGS: 208 13:15:38 -153.450910 3.060517 BFGS: 209 13:15:38 -153.667756 3.077379 BFGS: 210 13:15:38 -153.885201 3.094945 BFGS: 211 13:15:38 -154.103271 3.113873 BFGS: 212 13:15:39 -154.321951 3.132751 BFGS: 213 13:15:39 -154.541153 3.152036 BFGS: 214 13:15:39 -154.760843 3.171958 BFGS: 215 13:15:39 -154.981001 3.192531 BFGS: 216 13:15:39 -155.201633 3.214162 BFGS: 217 13:15:40 -155.422623 3.236021 BFGS: 218 13:15:40 -155.644008 3.258564 BFGS: 219 13:15:40 -155.865842 3.282002 BFGS: 220 13:15:40 -156.087985 3.305940 BFGS: 221 13:15:41 -156.310443 3.330586 BFGS: 222 13:15:41 -156.533163 3.355945 BFGS: 223 13:15:41 -156.756121 3.382023 BFGS: 224 13:15:41 -156.979333 3.409022 BFGS: 225 13:15:41 -157.202724 3.436744 BFGS: 226 13:15:41 -157.426896 3.468894 BFGS: 227 13:15:41 -157.651045 3.497826 BFGS: 228 13:15:41 -157.875180 3.527499 BFGS: 229 13:15:41 -158.099277 3.557901 BFGS: 230 13:15:41 -158.323354 3.589029 BFGS: 231 13:15:41 -158.547326 3.620879 BFGS: 232 13:15:42 -158.771780 3.655120 BFGS: 233 13:15:42 -158.995972 3.688534 BFGS: 234 13:15:42 -159.220938 3.724328 BFGS: 235 13:15:42 -159.445595 3.759195 BFGS: 236 13:15:42 -159.669903 3.817804 BFGS: 237 13:15:42 -159.893784 3.920870 BFGS: 238 13:15:42 -160.117307 4.026543 BFGS: 239 13:15:42 -160.340341 4.131861 BFGS: 240 13:15:42 -160.562961 4.239700 BFGS: 241 13:15:42 -160.785072 4.347143 BFGS: 242 13:15:42 -161.006697 4.457235 BFGS: 243 13:15:42 -161.227708 4.566725 BFGS: 244 13:15:42 -161.448207 4.678966 BFGS: 245 13:15:42 -161.668055 4.790190 BFGS: 246 13:15:43 -161.887407 4.904730 BFGS: 247 13:15:43 -162.106079 5.017550 BFGS: 248 13:15:43 -162.324297 5.134585 BFGS: 249 13:15:43 -162.541813 5.248319 BFGS: 250 13:15:43 -162.758975 5.368423 BFGS: 251 13:15:43 -162.975398 5.482271 BFGS: 252 13:15:43 -163.191670 5.606272 BFGS: 253 13:15:43 -163.407153 5.719863 BFGS: 254 13:15:43 -163.622784 5.849402 BFGS: 255 13:15:43 -163.837639 5.961739 BFGS: 256 13:15:43 -164.052868 6.093089 BFGS: 257 13:15:43 -164.267743 6.208086 BFGS: 258 13:15:43 -164.482806 6.338901 BFGS: 259 13:15:43 -164.697509 6.457352 BFGS: 260 13:15:43 -164.912709 6.587958 BFGS: 261 13:15:44 -165.127961 6.710822 BFGS: 262 13:15:44 -165.343847 6.841380 BFGS: 263 13:15:44 -165.560181 6.967431 BFGS: 264 13:15:44 -165.777344 7.098852 BFGS: 265 13:15:44 -165.995267 7.227325 BFGS: 266 13:15:44 -166.214394 7.462922 BFGS: 267 13:15:44 -166.434401 7.757101 BFGS: 268 13:15:44 -166.655828 8.054038 BFGS: 269 13:15:44 -166.878552 8.357738 BFGS: 270 13:15:44 -167.102934 8.659620 BFGS: 271 13:15:44 -167.328807 8.973124 BFGS: 272 13:15:44 -167.556674 9.291710 BFGS: 273 13:15:44 -167.786423 9.615348 BFGS: 274 13:15:44 -168.018396 9.944068 BFGS: 275 13:15:44 -168.252546 10.277915 BFGS: 276 13:15:44 -168.489202 10.616901 BFGS: 277 13:15:44 -168.728326 10.961045 BFGS: 278 13:15:44 -168.970255 11.310328 BFGS: 279 13:15:44 -169.214999 11.662737 BFGS: 280 13:15:44 -169.462871 12.018855 BFGS: 281 13:15:44 -169.713838 12.381740 BFGS: 282 13:15:44 -169.968249 12.750891 BFGS: 283 13:15:44 -170.226011 13.125332 BFGS: 284 13:15:44 -170.487627 13.503740 BFGS: 285 13:15:44 -170.753158 13.884047 BFGS: 286 13:15:44 -171.022800 14.270327 BFGS: 287 13:15:44 -171.296343 14.663237 BFGS: 288 13:15:44 -171.574846 15.057958 BFGS: 289 13:15:44 -171.857764 15.448938 BFGS: 290 13:15:45 -172.145618 15.853111 BFGS: 291 13:15:45 -172.438182 16.262027 BFGS: 292 13:15:45 -172.736796 16.668079 BFGS: 293 13:15:45 -173.040405 17.083619 BFGS: 294 13:15:45 -173.350472 17.501780 BFGS: 295 13:15:45 -173.666630 17.921110 BFGS: 296 13:15:45 -173.989640 18.344880 BFGS: 297 13:15:45 -174.319471 18.769353 BFGS: 298 13:15:45 -174.656744 19.192668 BFGS: 299 13:15:45 -175.001164 19.624777 BFGS: 300 13:15:45 -175.353468 20.059303 BFGS: 301 13:15:45 -175.714493 20.476948 BFGS: 302 13:15:45 -176.082261 20.917686 BFGS: 303 13:15:45 -176.458562 21.362282 BFGS: 304 13:15:45 -176.843481 21.810163 BFGS: 305 13:15:45 -177.237562 22.262186 BFGS: 306 13:15:45 -177.640585 22.718230 BFGS: 307 13:15:45 -178.053671 23.179438 BFGS: 308 13:15:45 -178.475972 23.645510 BFGS: 309 13:15:45 -178.909779 24.118237 BFGS: 310 13:15:45 -179.352846 24.596643 BFGS: 311 13:15:45 -179.809596 25.083743 BFGS: 312 13:15:45 -180.275665 25.577268 BFGS: 313 13:15:45 -180.758295 26.080742 BFGS: 314 13:15:45 -181.252189 26.594317 BFGS: 315 13:15:45 -181.766580 27.120396 BFGS: 316 13:15:46 -182.299757 27.640777 BFGS: 317 13:15:46 -182.855362 28.194797 BFGS: 318 13:15:46 -183.437149 28.762162 BFGS: 319 13:15:46 -184.054764 29.345037 BFGS: 320 13:15:47 -184.712659 29.942539 BFGS: 321 13:15:47 -185.423347 30.554802 BFGS: 322 13:15:47 -186.196501 31.178427 BFGS: 323 13:15:48 -187.048311 31.815628 BFGS: 324 13:15:48 -187.994155 32.459829 BFGS: 325 13:15:48 -189.055512 33.096295 BFGS: 326 13:15:49 -190.181023 33.700357 BFGS: 327 13:15:49 -191.328105 34.226765 BFGS: 328 13:15:49 -192.500820 34.670035 BFGS: 329 13:15:50 -193.699896 35.042711 BFGS: 330 13:15:50 -194.924653 35.347128 BFGS: 331 13:15:50 -196.172673 35.590204 BFGS: 332 13:15:51 -197.442331 35.787961 BFGS: 333 13:15:51 -198.726344 35.931541 BFGS: 334 13:15:51 -200.024563 36.032170 BFGS: 335 13:15:52 -201.333037 36.100608 BFGS: 336 13:15:52 -202.649114 36.138368 BFGS: 337 13:15:52 -203.969491 36.149859 BFGS: 338 13:15:52 -205.291465 36.140532 BFGS: 339 13:15:52 -206.612166 36.114126 BFGS: 340 13:15:52 -207.929590 36.074401 BFGS: 341 13:15:53 -209.241522 36.033096 BFGS: 342 13:15:53 -210.546544 35.978421 BFGS: 343 13:15:53 -211.844706 35.921817 BFGS: 344 13:15:54 -213.137239 35.866012 BFGS: 345 13:15:54 -214.430135 35.814992 BFGS: 346 13:15:54 -215.724434 35.768752 BFGS: 347 13:15:55 -217.019793 35.727864 BFGS: 348 13:15:55 -218.317334 35.692951 BFGS: 349 13:15:55 -219.618846 35.663345 BFGS: 350 13:15:55 -220.927798 35.625204 BFGS: 351 13:15:55 -222.245363 35.600121 BFGS: 352 13:15:55 -223.580320 35.544354 BFGS: 353 13:15:56 -224.935931 35.498291 BFGS: 354 13:15:56 -226.326971 35.420715 BFGS: 355 13:15:56 -227.768160 35.292032 BFGS: 356 13:15:56 -229.283276 35.086008 BFGS: 357 13:15:56 -230.903584 34.757687 BFGS: 358 13:15:56 -232.675726 34.255711 BFGS: 359 13:15:56 -234.655372 33.512783 BFGS: 360 13:15:57 -236.909798 32.445257 BFGS: 361 13:15:57 -239.277329 31.098688 BFGS: 362 13:15:58 -241.727190 29.491353 BFGS: 363 13:15:58 -244.230332 27.663160 BFGS: 364 13:15:58 -246.749153 25.621874 BFGS: 365 13:15:58 -249.084572 23.549043 BFGS: 366 13:15:58 -251.077733 21.626878 BFGS: 367 13:15:58 -252.821404 19.823096 BFGS: 368 13:15:58 -254.376568 18.119015 BFGS: 369 13:15:58 -255.781753 16.505887 BFGS: 370 13:15:58 -257.061588 14.985629 BFGS: 371 13:15:58 -258.233322 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13:17:17 -396.630323 4.061291 BFGS: 1044 13:17:18 -396.630323 4.061672 BFGS: 1045 13:17:18 -396.630325 4.062341 BFGS: 1046 13:17:18 -396.630328 4.063400 BFGS: 1047 13:17:18 -396.630338 4.065155 BFGS: 1048 13:17:18 -396.630363 4.067933 BFGS: 1049 13:17:18 -396.630429 4.072445 BFGS: 1050 13:17:18 -396.630601 4.079563 BFGS: 1051 13:17:18 -396.631052 4.090888 BFGS: 1052 13:17:18 -396.632234 4.108369 BFGS: 1053 13:17:19 -396.635332 4.134875 BFGS: 1054 13:17:19 -396.643448 4.172484 BFGS: 1055 13:17:19 -396.664675 4.219865 BFGS: 1056 13:17:19 -396.719851 4.289301 BFGS: 1057 13:17:19 -396.842842 4.367959 BFGS: 1058 13:17:19 -396.947083 4.353756 BFGS: 1059 13:17:19 -397.062081 4.301384 BFGS: 1060 13:17:19 -397.192763 4.220870 BFGS: 1061 13:17:19 -397.337710 4.117263 BFGS: 1062 13:17:19 -397.495334 3.993342 BFGS: 1063 13:17:20 -397.656287 3.857574 BFGS: 1064 13:17:20 -397.819186 3.712018 BFGS: 1065 13:17:20 -397.982489 3.558480 BFGS: 1066 13:17:20 -398.144657 3.398540 BFGS: 1067 13:17:20 -398.304233 3.233596 BFGS: 1068 13:17:20 -398.459904 3.064869 BFGS: 1069 13:17:20 -398.610521 2.893409 BFGS: 1070 13:17:20 -398.755108 2.720113 BFGS: 1071 13:17:20 -398.892850 2.545734 BFGS: 1072 13:17:21 -399.023080 2.370899 BFGS: 1073 13:17:21 -399.145266 2.196115 BFGS: 1074 13:17:21 -399.258988 2.021790 BFGS: 1075 13:17:21 -399.363955 1.848233 BFGS: 1076 13:17:21 -399.460102 1.675957 BFGS: 1077 13:17:21 -399.546119 1.506616 BFGS: 1078 13:17:21 -399.623604 1.337575 BFGS: 1079 13:17:21 -399.690215 1.172679 BFGS: 1080 13:17:22 -399.748768 1.005391 BFGS: 1081 13:17:22 -399.796794 1.019575 BFGS: 1082 13:17:22 -399.835635 1.050919 BFGS: 1083 13:17:22 -399.866072 1.083951 BFGS: 1084 13:17:22 -399.886241 1.115886 BFGS: 1085 13:17:23 -399.895973 1.149904 BFGS: 1086 13:17:23 -399.896702 1.158280 BFGS: 1087 13:17:23 -399.897022 1.163618 BFGS: 1088 13:17:23 -399.898476 1.186004 BFGS: 1089 13:17:23 -399.899479 1.204802 BFGS: 1090 13:17:23 -399.900341 1.220840 BFGS: 1091 13:17:24 -399.901022 1.236632 BFGS: 1092 13:17:24 -399.901308 1.237809 BFGS: 1093 13:17:24 -399.901397 1.236431 BFGS: 1094 13:17:24 -399.901433 1.234775 BFGS: 1095 13:17:24 -399.901447 1.235162 BFGS: 1096 13:17:24 -399.901453 1.235313 BFGS: 1097 13:17:24 -399.901455 1.236091 BFGS: 1098 13:17:24 -399.901458 1.237216 BFGS: 1099 13:17:24 -399.901458 1.237556 BFGS: 1100 13:17:24 -399.901459 1.237474 BFGS: 1101 13:17:24 -399.901461 1.237189 BFGS: 1102 13:17:25 -399.901464 1.236233 BFGS: 1103 13:17:25 -399.901472 1.234556 BFGS: 1104 13:17:25 -399.901492 1.231424 BFGS: 1105 13:17:25 -399.901541 1.226125 BFGS: 1106 13:17:25 -399.901669 1.217142 BFGS: 1107 13:17:25 -399.901998 1.202240 BFGS: 1108 13:17:25 -399.902856 1.177597 BFGS: 1109 13:17:25 -399.905092 1.137068 BFGS: 1110 13:17:25 -399.910932 1.152085 BFGS: 1111 13:17:25 -399.920964 1.168193 BFGS: 1112 13:17:25 -399.934323 1.179685 BFGS: 1113 13:17:25 -399.950776 1.187940 BFGS: 1114 13:17:26 -399.969930 1.193729 BFGS: 1115 13:17:26 -399.991430 1.197502 BFGS: 1116 13:17:26 -400.014993 1.199542 BFGS: 1117 13:17:26 -400.039130 1.199910 BFGS: 1118 13:17:26 -400.066622 1.198988 BFGS: 1119 13:17:26 -400.094696 1.196846 BFGS: 1120 13:17:26 -400.124156 1.193536 BFGS: 1121 13:17:26 -400.154810 1.189134 BFGS: 1122 13:17:26 -400.187158 1.183443 BFGS: 1123 13:17:26 -400.220057 1.176729 BFGS: 1124 13:17:26 -400.254527 1.168828 BFGS: 1125 13:17:26 -400.289131 1.160110 BFGS: 1126 13:17:27 -400.325566 1.149980 BFGS: 1127 13:17:27 -400.361236 1.139429 BFGS: 1128 13:17:27 -400.399985 1.126825 BFGS: 1129 13:17:27 -400.435545 1.115641 BFGS: 1130 13:17:27 -400.478156 1.107005 BFGS: 1131 13:17:28 -400.511634 1.101873 BFGS: 1132 13:17:28 -400.557365 1.088967 BFGS: 1133 13:17:28 -400.593527 1.080905 BFGS: 1134 13:17:28 -400.636439 1.067239 BFGS: 1135 13:17:29 -400.673762 1.055610 BFGS: 1136 13:17:29 -400.715536 1.039926 BFGS: 1137 13:17:29 -400.754508 1.024795 BFGS: 1138 13:17:30 -400.795904 1.006643 BFGS: 1139 13:17:30 -400.835324 0.988475 BFGS: 1140 13:17:30 -400.876458 0.967532 BFGS: 1141 13:17:31 -400.915817 0.946384 BFGS: 1142 13:17:31 -400.956604 0.922373 BFGS: 1143 13:17:31 -400.995449 0.898220 BFGS: 1144 13:17:31 -401.035745 0.870790 BFGS: 1145 13:17:32 -401.073356 0.843862 BFGS: 1146 13:17:32 -401.112811 0.813655 BFGS: 1147 13:17:32 -401.150614 0.781484 BFGS: 1148 13:17:32 -401.187002 0.748106 BFGS: 1149 13:17:32 -401.222431 0.713310 BFGS: 1150 13:17:33 -401.258893 0.672990 BFGS: 1151 13:17:33 -401.290909 0.635503 BFGS: 1152 13:17:33 -401.327152 0.585889 BFGS: 1153 13:17:33 -401.353876 0.547566 BFGS: 1154 13:17:34 -401.391503 0.479993 BFGS: 1155 13:17:34 -401.411955 0.441492 BFGS: 1156 13:17:34 -401.444685 0.358861 BFGS: 1157 13:17:35 -401.460697 0.311971 BFGS: 1158 13:17:35 -401.481690 0.224249 BFGS: 1159 13:17:35 -401.492000 0.160232 BFGS: 1160 13:17:35 -401.498623 0.135306 BFGS: 1161 13:17:35 -401.499415 0.075643 BFGS: 1162 13:17:36 -401.500048 0.075057 BFGS: 1163 13:17:36 -401.500971 0.022044 BFGS: 1164 13:17:36 -401.501081 0.007381 BFGS: 1165 13:17:36 -401.501091 0.001996 BFGS: 1166 13:17:36 -401.501092 0.001056 BFGS: 1167 13:17:37 -401.501092 0.000283 BFGS: 1168 13:17:37 -401.501092 0.000079 BFGS: 1169 13:17:37 -401.501092 0.000014 BFGS: 1170 13:17:37 -401.501092 0.000002 BFGS: 1171 13:17:38 -401.501092 0.000001 BFGS: 1172 13:17:38 -401.501092 0.000000 BFGS: 1173 13:17:38 -401.501092 0.000000 BFGS: 1174 13:17:38 -401.501092 0.000000 BFGS: 1175 13:17:38 -401.501092 0.000000 Minimization converged after 1175 steps. Maximum force component: 6.3911378414608715e-09 eV/Angstrom Maximum stress component: 1.0221886327288999e-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 1.10546571e-28 6.65865620e-01] [6.66666667e-01 3.33333333e-01 9.99198953e-01] [3.33333333e-01 6.66666667e-01 3.32532286e-01] [0.00000000e+00 4.46438074e-29 1.65865620e-01] [6.66666667e-01 3.33333333e-01 4.99198953e-01] [3.33333333e-01 6.66666667e-01 8.32532286e-01] [0.00000000e+00 1.48812691e-29 8.52972974e-01] [6.66666667e-01 3.33333333e-01 1.86306307e-01] [3.33333333e-01 6.66666667e-01 5.19639641e-01] [0.00000000e+00 8.50358237e-30 4.78758265e-01] [6.66666667e-01 3.33333333e-01 8.12091598e-01] [3.33333333e-01 6.66666667e-01 1.45424932e-01] [0.00000000e+00 0.00000000e+00 1.55590499e-02] [6.66666667e-01 3.33333333e-01 3.48892383e-01] [3.33333333e-01 6.66666667e-01 6.82225717e-01] [0.00000000e+00 0.00000000e+00 3.16172189e-01] [6.66666667e-01 3.33333333e-01 6.49505522e-01] [3.33333333e-01 6.66666667e-01 9.82838856e-01] [0.00000000e+00 1.36057318e-28 7.77072144e-01] [6.66666667e-01 3.33333333e-01 1.10405478e-01] [3.33333333e-01 6.66666667e-01 4.43738811e-01] [0.00000000e+00 0.00000000e+00 2.41136342e-01] [6.66666667e-01 3.33333333e-01 5.74469676e-01] [3.33333333e-01 6.66666667e-01 9.07803009e-01] [0.00000000e+00 0.00000000e+00 9.39633539e-01] [6.66666667e-01 3.33333333e-01 2.72966872e-01] [3.33333333e-01 6.66666667e-01 6.06300206e-01] [0.00000000e+00 1.87078812e-28 5.54659095e-01] [6.66666667e-01 3.33333333e-01 8.87992428e-01] [3.33333333e-01 6.66666667e-01 2.21325761e-01] [0.00000000e+00 0.00000000e+00 9.05948967e-02] [6.66666667e-01 3.33333333e-01 4.23928230e-01] [3.33333333e-01 6.66666667e-01 7.57261563e-01] [0.00000000e+00 2.55107471e-29 3.92097700e-01] [6.66666667e-01 3.33333333e-01 7.25431033e-01] [3.33333333e-01 6.66666667e-01 5.87643666e-02]] cellpar = Cell([[3.4278188075013944, -4.804831901688386e-17, -7.846787629511757e-16], [-1.7139094037506972, 2.968578166866342, -1.9590017140523843e-14], [-6.73357094417891e-15, -3.091333544952682e-13, 27.89895322537278]]) forces = [[-2.37523821e-25 -1.09113004e-23 9.84721115e-10] [-2.37668038e-25 -1.09111671e-23 9.84721115e-10] [-2.37571894e-25 -1.09112337e-23 9.84721115e-10] [-7.60441582e-25 -3.49292433e-23 3.15230264e-09] [-7.60556956e-25 -3.49291100e-23 3.15230264e-09] [-7.60422353e-25 -3.49292433e-23 3.15230264e-09] [ 3.36025416e-25 1.54302807e-23 -1.39256025e-09] [ 3.35890813e-25 1.54303473e-23 -1.39256025e-09] [ 3.35813897e-25 1.54304139e-23 -1.39256025e-09] [-2.80732191e-25 -1.28944572e-23 1.16370491e-09] [-2.80847565e-25 -1.28943906e-23 1.16370491e-09] [-2.80751420e-25 -1.28944572e-23 1.16370491e-09] [-1.08522951e-24 -4.98212164e-23 4.49631127e-09] [-1.08521028e-24 -4.98212164e-23 4.49631127e-09] [-1.08522951e-24 -4.98212164e-23 4.49631127e-09] [ 9.80484074e-25 4.50383633e-23 -4.06463385e-09] [ 9.80642713e-25 4.50382967e-23 -4.06463385e-09] [ 9.80657135e-25 4.50382300e-23 -4.06463385e-09] [ 2.61180152e-25 1.19999937e-23 -1.08297452e-09] [ 2.61189767e-25 1.19999937e-23 -1.08297452e-09] [ 2.61276297e-25 1.19999604e-23 -1.08297452e-09] [-2.36964542e-25 -1.08761718e-23 9.81567333e-10] [-2.37003000e-25 -1.08761552e-23 9.81567333e-10] [-2.36945313e-25 -1.08761885e-23 9.81567333e-10] [-5.45938835e-26 -2.50636557e-24 2.26196800e-10] [-5.45938835e-26 -2.50636557e-24 2.26196800e-10] [-5.45986908e-26 -2.50636557e-24 2.26196800e-10] [ 1.26250338e-25 5.79088541e-24 -5.22630206e-10] [ 1.26283988e-25 5.79091872e-24 -5.22630206e-10] [ 1.26255145e-25 5.79088541e-24 -5.22630206e-10] [ 1.54249418e-24 7.08168078e-23 -6.39113784e-09] [ 1.54249899e-24 7.08167745e-23 -6.39113784e-09] [ 1.54249899e-24 7.08168078e-23 -6.39113784e-09] [-5.91106129e-25 -2.71374740e-23 2.44912789e-09] [-5.91110936e-25 -2.71374740e-23 2.44912789e-09] [-5.91110936e-25 -2.71374740e-23 2.44912789e-09]] stress = [-1.02218863e-10 -1.02218863e-10 -6.74819545e-12 -1.19998274e-24 1.17614748e-26 1.53374493e-26] energy per atom = -11.152808115219981 =============================================== 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.