element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP24_156_5a4b3c_5a4b3c 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', 'z21', 'z22', 'z23', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7797', '10.20118', '0.069069862', '0.31106677', '0.55362254', '0.71558822', '0.92757509', '0.8710957', '0.65498784', '0.0080652746', '0.492927', '0.25030589', '0.23010962', '0.39191323', '0.63474042', '0.98942303', '0.81955984', '0.57395828', '0.33121491', '0.16948895', '0.79632969', '0.4727664', '0.14947932', '0.41209194', '0.088837205', '0.73578298'] 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', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06906986] [0. 0. 0.31106677] [0. 0. 0.55362254] [0. 0. 0.71558822] [0. 0. 0.92757509] [0.33333333 0.66666667 0.23010962] [0.33333333 0.66666667 0.39191323] [0.33333333 0.66666667 0.63474042] [0.33333333 0.66666667 0.98942303] [0.66666667 0.33333333 0.79632969] [0.66666667 0.33333333 0.4727664 ] [0.66666667 0.33333333 0.14947932] [0. 0. 0.8710957 ] [0. 0. 0.65498784] [0. 0. 0.00806527] [0. 0. 0.492927 ] [0. 0. 0.25030589] [0.33333333 0.66666667 0.81955984] [0.33333333 0.66666667 0.57395828] [0.33333333 0.66666667 0.33121491] [0.33333333 0.66666667 0.16948895] [0.66666667 0.33333333 0.41209194] [0.66666667 0.33333333 0.08883721] [0.66666667 0.33333333 0.73578298]] spacegroup = 156 cell = [[3.7797, 0, 0], [-1.88985, 3.273316218684, 0], [0, 0, 38.5574]] ========================================= Step Time Energy fmax BFGS: 0 11:33:06 -67.418489 4.720213 BFGS: 1 11:33:07 -67.997373 3.465532 BFGS: 2 11:33:07 -68.632995 3.296364 BFGS: 3 11:33:07 -69.286227 3.315807 BFGS: 4 11:33:08 -69.937996 3.431581 BFGS: 5 11:33:08 -70.585230 3.841860 BFGS: 6 11:33:09 -71.232059 4.343221 BFGS: 7 11:33:10 -71.887234 4.899671 BFGS: 8 11:33:11 -72.559642 5.479003 BFGS: 9 11:33:12 -73.253755 6.050862 BFGS: 10 11:33:13 -73.971306 6.568609 BFGS: 11 11:33:14 -74.711922 6.986771 BFGS: 12 11:33:16 -75.471450 7.237444 BFGS: 13 11:33:17 -76.244815 7.243219 BFGS: 14 11:33:19 -77.031291 6.927403 BFGS: 15 11:33:21 -77.833323 6.228825 BFGS: 16 11:33:23 -78.660690 5.151158 BFGS: 17 11:33:24 -79.481855 4.474527 BFGS: 18 11:33:26 -80.320879 3.731223 BFGS: 19 11:33:26 -81.025619 3.553830 BFGS: 20 11:33:27 -81.620723 3.490336 BFGS: 21 11:33:27 -82.146270 3.417568 BFGS: 22 11:33:28 -82.627007 3.338358 BFGS: 23 11:33:29 -83.076913 3.255063 BFGS: 24 11:33:31 -83.503685 3.167405 BFGS: 25 11:33:32 -83.911613 3.076575 BFGS: 26 11:33:34 -84.303282 2.982905 BFGS: 27 11:33:35 -84.680277 2.886841 BFGS: 28 11:33:35 -85.043658 2.788341 BFGS: 29 11:33:37 -85.394160 2.687792 BFGS: 30 11:33:38 -85.732355 2.585565 BFGS: 31 11:33:39 -86.058665 2.481745 BFGS: 32 11:33:39 -86.373612 2.380952 BFGS: 33 11:33:41 -86.677362 2.382019 BFGS: 34 11:33:43 -86.969968 2.428714 BFGS: 35 11:33:44 -87.251521 2.461912 BFGS: 36 11:33:47 -87.522045 2.481390 BFGS: 37 11:33:48 -87.781546 2.475553 BFGS: 38 11:33:49 -88.029777 2.468809 BFGS: 39 11:33:51 -88.266742 2.448219 BFGS: 40 11:33:51 -88.492001 2.410253 BFGS: 41 11:33:52 -88.705057 2.355220 BFGS: 42 11:33:52 -88.905426 2.282512 BFGS: 43 11:33:53 -89.092607 2.192079 BFGS: 44 11:33:53 -89.266145 2.083883 BFGS: 45 11:33:54 -89.425970 1.958457 BFGS: 46 11:33:55 -89.571518 1.816866 BFGS: 47 11:33:55 -89.703033 1.657267 BFGS: 48 11:33:55 -89.821068 1.481756 BFGS: 49 11:33:55 -89.926945 1.293514 BFGS: 50 11:33:55 -90.022493 1.194550 BFGS: 51 11:33:55 -90.110496 1.331524 BFGS: 52 11:33:56 -90.194597 1.463021 BFGS: 53 11:33:57 -90.278746 1.587674 BFGS: 54 11:33:58 -90.366480 1.705424 BFGS: 55 11:33:59 -90.460524 1.819148 BFGS: 56 11:34:00 -90.562170 1.918639 BFGS: 57 11:34:02 -90.671692 2.015153 BFGS: 58 11:34:04 -90.788921 2.105749 BFGS: 59 11:34:05 -90.913248 2.191131 BFGS: 60 11:34:07 -91.044209 2.268120 BFGS: 61 11:34:07 -91.180223 2.445330 BFGS: 62 11:34:08 -91.320957 2.723481 BFGS: 63 11:34:09 -91.465934 3.007025 BFGS: 64 11:34:10 -91.614548 3.298601 BFGS: 65 11:34:12 -91.766385 3.598265 BFGS: 66 11:34:13 -91.920899 3.905916 BFGS: 67 11:34:14 -92.076407 4.218773 BFGS: 68 11:34:15 -92.233108 4.537265 BFGS: 69 11:34:16 -92.391179 4.863964 BFGS: 70 11:34:17 -92.550552 5.198986 BFGS: 71 11:34:19 -92.710632 5.543504 BFGS: 72 11:34:20 -92.871353 5.893773 BFGS: 73 11:34:22 -93.032887 6.251094 BFGS: 74 11:34:23 -93.195165 6.614370 BFGS: 75 11:34:24 -93.358720 6.985296 BFGS: 76 11:34:25 -93.522900 7.363465 BFGS: 77 11:34:26 -93.688652 7.750099 BFGS: 78 11:34:27 -93.854911 8.145743 BFGS: 79 11:34:28 -94.022987 8.548581 BFGS: 80 11:34:28 -94.191197 8.960389 BFGS: 81 11:34:29 -94.361404 9.380713 BFGS: 82 11:34:30 -94.532000 9.810043 BFGS: 83 11:34:31 -94.704427 10.248495 BFGS: 84 11:34:32 -94.878034 10.697530 BFGS: 85 11:34:32 -95.053128 11.158357 BFGS: 86 11:34:32 -95.228937 11.630704 BFGS: 87 11:34:32 -95.405917 12.113577 BFGS: 88 11:34:32 -95.583550 12.609318 BFGS: 89 11:34:32 -95.762067 13.116558 BFGS: 90 11:34:33 -95.941152 13.636372 BFGS: 91 11:34:34 -96.120459 14.173123 BFGS: 92 11:34:35 -96.299804 14.727721 BFGS: 93 11:34:36 -96.479547 15.307786 BFGS: 94 11:34:36 -96.659326 15.916866 BFGS: 95 11:34:37 -96.838739 16.559006 BFGS: 96 11:34:37 -97.015523 17.269837 BFGS: 97 11:34:38 -97.183183 18.092569 BFGS: 98 11:34:39 -97.351270 18.933408 BFGS: 99 11:34:40 -97.513269 19.797453 BFGS: 100 11:34:41 -97.708971 20.360332 BFGS: 101 11:34:43 -97.905826 20.960503 BFGS: 102 11:34:44 -98.109305 21.520829 BFGS: 103 11:34:45 -98.317379 22.089928 BFGS: 104 11:34:45 -98.530366 22.637774 BFGS: 105 11:34:46 -98.747635 23.188346 BFGS: 106 11:34:46 -98.968872 23.731984 BFGS: 107 11:34:47 -99.193644 24.280984 BFGS: 108 11:34:48 -99.426299 24.797232 BFGS: 109 11:34:49 -99.640659 25.066637 BFGS: 110 11:34:50 -99.892523 25.527401 BFGS: 111 11:34:51 -100.148056 26.068223 BFGS: 112 11:34:52 -100.438780 26.047936 BFGS: 113 11:34:53 -100.719689 26.377755 BFGS: 114 11:34:53 -101.008465 26.965637 BFGS: 115 11:34:54 -101.289679 27.752217 BFGS: 116 11:34:55 -101.604258 28.071474 BFGS: 117 11:34:55 -101.915267 28.568666 BFGS: 118 11:34:56 -102.259292 27.492717 BFGS: 119 11:34:56 -102.593067 27.774933 BFGS: 120 11:34:57 -102.927283 27.397820 BFGS: 121 11:34:58 -103.272971 27.758715 BFGS: 122 11:34:58 -103.619320 28.116826 BFGS: 123 11:34:59 -103.966725 28.485553 BFGS: 124 11:34:59 -104.315833 28.850885 BFGS: 125 11:35:00 -104.667462 29.215407 BFGS: 126 11:35:01 -105.024943 29.601828 BFGS: 127 11:35:02 -105.392211 29.987246 BFGS: 128 11:35:02 -105.785541 30.334701 BFGS: 129 11:35:04 -106.207676 30.124136 BFGS: 130 11:35:04 -106.635457 29.957002 BFGS: 131 11:35:04 -107.065691 29.803725 BFGS: 132 11:35:05 -107.495707 29.664329 BFGS: 133 11:35:05 -107.924303 29.528355 BFGS: 134 11:35:06 -108.351801 29.395306 BFGS: 135 11:35:06 -108.776918 29.264010 BFGS: 136 11:35:07 -109.199814 29.125334 BFGS: 137 11:35:08 -109.620611 28.976136 BFGS: 138 11:35:09 -110.039047 28.811407 BFGS: 139 11:35:10 -110.455746 28.645574 BFGS: 140 11:35:10 -110.870373 28.457296 BFGS: 141 11:35:11 -111.283471 28.286490 BFGS: 142 11:35:12 -111.693698 28.065154 BFGS: 143 11:35:12 -112.102756 27.880550 BFGS: 144 11:35:13 -112.509027 27.631483 BFGS: 145 11:35:13 -112.914193 27.425150 BFGS: 146 11:35:14 -113.316868 27.162136 BFGS: 147 11:35:14 -113.718382 26.938674 BFGS: 148 11:35:14 -114.117755 26.645606 BFGS: 149 11:35:14 -114.516400 26.433450 BFGS: 150 11:35:15 -114.912861 26.068021 BFGS: 151 11:35:16 -115.309595 25.924503 BFGS: 152 11:35:16 -115.703530 25.476037 BFGS: 153 11:35:17 -116.098127 25.286448 BFGS: 154 11:35:17 -116.491219 24.915843 BFGS: 155 11:35:18 -116.884099 24.631860 BFGS: 156 11:35:19 -117.276513 24.294296 BFGS: 157 11:35:19 -117.668881 23.973855 BFGS: 158 11:35:20 -118.061468 23.639743 BFGS: 159 11:35:21 -118.454463 23.303503 BFGS: 160 11:35:22 -118.847621 22.962387 BFGS: 161 11:35:23 -119.241105 22.604973 BFGS: 162 11:35:24 -119.635424 22.266980 BFGS: 163 11:35:24 -120.032408 21.880946 BFGS: 164 11:35:25 -120.373318 20.314112 BFGS: 165 11:35:26 -120.807175 20.422106 BFGS: 166 11:35:27 -121.226725 20.231358 BFGS: 167 11:35:28 -121.648861 20.032287 BFGS: 168 11:35:29 -122.073543 19.810538 BFGS: 169 11:35:30 -122.502205 19.610005 BFGS: 170 11:35:30 -122.933266 19.396776 BFGS: 171 11:35:30 -123.367309 19.191038 BFGS: 172 11:35:31 -123.803518 18.987834 BFGS: 173 11:35:32 -124.241587 18.770992 BFGS: 174 11:35:32 -124.680877 18.552567 BFGS: 175 11:35:33 -125.121532 18.327857 BFGS: 176 11:35:33 -125.563032 18.099887 BFGS: 177 11:35:34 -126.005311 17.860441 BFGS: 178 11:35:34 -126.447600 17.608081 BFGS: 179 11:35:35 -126.890060 17.346992 BFGS: 180 11:35:35 -127.332391 17.073403 BFGS: 181 11:35:36 -127.774887 16.971753 BFGS: 182 11:35:36 -128.216370 17.341284 BFGS: 183 11:35:37 -128.657613 17.717376 BFGS: 184 11:35:37 -129.097723 18.095093 BFGS: 185 11:35:38 -129.537813 18.496226 BFGS: 186 11:35:38 -129.976224 18.868042 BFGS: 187 11:35:39 -130.414610 19.313314 BFGS: 188 11:35:40 -130.852277 19.671079 BFGS: 189 11:35:40 -131.288346 20.152135 BFGS: 190 11:35:40 -131.724676 20.522623 BFGS: 191 11:35:41 -132.158508 20.997760 BFGS: 192 11:35:42 -132.593382 21.403856 BFGS: 193 11:35:43 -133.025052 21.880597 BFGS: 194 11:35:43 -133.458154 22.312983 BFGS: 195 11:35:43 -133.888219 22.797466 BFGS: 196 11:35:43 -134.319474 23.250561 BFGS: 197 11:35:44 -134.749042 23.750028 BFGS: 198 11:35:44 -135.178016 24.217975 BFGS: 199 11:35:44 -135.605767 24.745870 BFGS: 200 11:35:44 -136.032858 25.208966 BFGS: 201 11:35:44 -136.458764 25.785972 BFGS: 202 11:35:45 -136.884266 26.229015 BFGS: 203 11:35:45 -137.308342 26.857072 BFGS: 204 11:35:46 -137.731877 27.312876 BFGS: 205 11:35:47 -138.154230 27.934110 BFGS: 206 11:35:48 -138.576195 28.450383 BFGS: 207 11:35:48 -138.996953 29.057582 BFGS: 208 11:35:48 -139.417507 29.618274 BFGS: 209 11:35:48 -139.837503 30.232970 BFGS: 210 11:35:48 -140.256991 30.824228 BFGS: 211 11:35:48 -140.676104 31.460907 BFGS: 212 11:35:48 -141.094921 32.076419 BFGS: 213 11:35:49 -141.512821 32.738081 BFGS: 214 11:35:49 -141.931482 33.370951 BFGS: 215 11:35:49 -142.349081 34.077598 BFGS: 216 11:35:50 -142.768572 34.718413 BFGS: 217 11:35:50 -143.185399 35.459714 BFGS: 218 11:35:51 -143.604664 36.127268 BFGS: 219 11:35:51 -144.020789 36.873474 BFGS: 220 11:35:52 -144.439823 37.595614 BFGS: 221 11:35:52 -144.855132 38.331947 BFGS: 222 11:35:54 -145.274236 39.128939 BFGS: 223 11:35:54 -145.687900 39.809697 BFGS: 224 11:35:55 -146.107866 40.748838 BFGS: 225 11:35:56 -146.518996 41.332127 BFGS: 226 11:35:56 -146.936236 42.317445 BFGS: 227 11:35:57 -147.347992 43.508390 BFGS: 228 11:35:57 -147.760444 44.517953 BFGS: 229 11:35:57 -148.171075 45.781434 BFGS: 230 11:35:57 -148.579189 46.809361 BFGS: 231 11:35:58 -148.987875 48.070371 BFGS: 232 11:35:59 -149.392575 49.139894 BFGS: 233 11:36:00 -149.798551 50.347030 BFGS: 234 11:36:00 -150.200169 51.516859 BFGS: 235 11:36:01 -150.602133 52.602681 BFGS: 236 11:36:02 -151.001188 53.927273 BFGS: 237 11:36:02 -151.398199 54.848245 BFGS: 238 11:36:02 -151.795481 56.264392 BFGS: 239 11:36:02 -152.191515 57.334729 BFGS: 240 11:36:03 -152.585820 58.507986 BFGS: 241 11:36:03 -152.978046 59.695523 BFGS: 242 11:36:04 -153.368585 60.758954 BFGS: 243 11:36:04 -153.757764 61.985412 BFGS: 244 11:36:06 -154.145233 63.008111 BFGS: 245 11:36:06 -154.531652 64.183305 BFGS: 246 11:36:07 -154.917194 65.234831 BFGS: 247 11:36:07 -155.301515 66.338763 BFGS: 248 11:36:08 -155.686235 67.485740 BFGS: 249 11:36:09 -156.069025 68.639095 BFGS: 250 11:36:09 -156.453767 69.705646 BFGS: 251 11:36:10 -156.835341 70.866657 BFGS: 252 11:36:10 -157.219979 71.864097 BFGS: 253 11:36:11 -157.602087 72.983994 BFGS: 254 11:36:11 -157.986050 73.961275 BFGS: 255 11:36:12 -158.369387 75.029530 BFGS: 256 11:36:13 -158.753634 75.978180 BFGS: 257 11:36:14 -159.137737 76.984689 BFGS: 258 11:36:14 -159.522216 77.937082 BFGS: 259 11:36:15 -159.906891 78.865609 BFGS: 260 11:36:15 -160.292364 79.820026 BFGS: 261 11:36:16 -160.678080 80.716238 BFGS: 262 11:36:16 -161.064337 81.650395 BFGS: 263 11:36:16 -161.450141 82.516000 BFGS: 264 11:36:17 -161.836372 83.418107 BFGS: 265 11:36:17 -162.222430 84.308696 BFGS: 266 11:36:18 -162.608387 85.202054 BFGS: 267 11:36:18 -162.993855 86.082680 BFGS: 268 11:36:19 -163.379070 86.967265 BFGS: 269 11:36:19 -163.763576 87.834764 BFGS: 270 11:36:20 -164.147835 88.711042 BFGS: 271 11:36:20 -164.531109 89.561332 BFGS: 272 11:36:20 -164.914245 90.431403 BFGS: 273 11:36:20 -165.295942 91.257677 BFGS: 274 11:36:20 -165.677657 92.093844 BFGS: 275 11:36:21 -166.058023 92.931587 BFGS: 276 11:36:21 -166.437730 93.754363 BFGS: 277 11:36:21 -166.815994 94.562159 BFGS: 278 11:36:21 -167.193159 95.374396 BFGS: 279 11:36:21 -167.568253 96.138684 BFGS: 280 11:36:21 -167.941632 96.950102 BFGS: 281 11:36:21 -168.312767 97.665436 BFGS: 282 11:36:21 -168.681287 98.444349 BFGS: 283 11:36:22 -169.047167 99.133061 BFGS: 284 11:36:22 -169.409052 99.834418 BFGS: 285 11:36:23 -169.768175 100.503360 BFGS: 286 11:36:23 -170.121938 101.104475 BFGS: 287 11:36:24 -170.473098 101.758755 BFGS: 288 11:36:24 -170.817959 102.236739 BFGS: 289 11:36:25 -171.160568 102.872730 BFGS: 290 11:36:25 -171.496344 103.241244 BFGS: 291 11:36:25 -171.830512 103.826926 BFGS: 292 11:36:25 -172.158404 104.132075 BFGS: 293 11:36:25 -172.484993 104.634338 BFGS: 294 11:36:26 -172.806426 104.893631 BFGS: 295 11:36:26 -173.126943 105.340960 BFGS: 296 11:36:26 -173.443432 105.525355 BFGS: 297 11:36:27 -173.759378 105.978641 BFGS: 298 11:36:27 -174.072181 106.058943 BFGS: 299 11:36:28 -174.384079 106.526936 BFGS: 300 11:36:28 -174.694641 106.559906 BFGS: 301 11:36:28 -175.002703 106.947712 BFGS: 302 11:36:29 -175.311384 107.103201 BFGS: 303 11:36:29 -175.616715 107.309518 BFGS: 304 11:36:29 -175.923570 107.623530 BFGS: 305 11:36:29 -176.227005 107.661444 BFGS: 306 11:36:30 -176.532424 108.137064 BFGS: 307 11:36:31 -176.834785 108.029907 BFGS: 308 11:36:31 -177.139011 108.573172 BFGS: 309 11:36:32 -177.441423 108.515554 BFGS: 310 11:36:32 -177.744518 108.935075 BFGS: 311 11:36:32 -178.047590 109.024730 BFGS: 312 11:36:33 -178.350693 109.344022 BFGS: 313 11:36:34 -178.654482 109.487839 BFGS: 314 11:36:34 -178.958215 109.814968 BFGS: 315 11:36:34 -179.262444 109.911034 BFGS: 316 11:36:35 -179.567021 110.291931 BFGS: 317 11:36:35 -179.871860 110.358921 BFGS: 318 11:36:36 -180.177233 110.765896 BFGS: 319 11:36:36 -180.482911 110.776967 BFGS: 320 11:36:36 -180.788705 111.184596 BFGS: 321 11:36:36 -181.094776 111.211895 BFGS: 322 11:36:37 -181.401022 111.477881 BFGS: 323 11:36:37 -181.707042 111.657559 BFGS: 324 11:36:38 -182.014130 111.680137 BFGS: 325 11:36:38 -182.320007 111.994857 BFGS: 326 11:36:38 -182.627740 111.937538 BFGS: 327 11:36:38 -182.934931 112.131811 BFGS: 328 11:36:38 -183.243135 112.197526 BFGS: 329 11:36:39 -183.552370 112.187066 BFGS: 330 11:36:40 -183.861025 112.366389 BFGS: 331 11:36:40 -184.171898 112.286050 BFGS: 332 11:36:41 -184.482638 112.408239 BFGS: 333 11:36:41 -184.795207 112.368612 BFGS: 334 11:36:41 -185.108921 112.419563 BFGS: 335 11:36:43 -185.423021 112.400308 BFGS: 336 11:36:43 -185.738774 112.416471 BFGS: 337 11:36:44 -186.055679 112.402844 BFGS: 338 11:36:44 -186.374510 112.366823 BFGS: 339 11:36:45 -186.694664 112.368381 BFGS: 340 11:36:45 -187.016808 112.336847 BFGS: 341 11:36:46 -187.340278 112.320399 BFGS: 342 11:36:46 -187.665797 112.293998 BFGS: 343 11:36:47 -187.992288 112.259839 BFGS: 344 11:36:48 -188.320455 112.240997 BFGS: 345 11:36:49 -188.650128 112.199593 BFGS: 346 11:36:49 -188.980265 112.167989 BFGS: 347 11:36:50 -189.313302 112.145628 BFGS: 348 11:36:50 -189.645897 112.087513 BFGS: 349 11:36:51 -189.981867 112.090664 BFGS: 350 11:36:51 -190.317329 112.012511 BFGS: 351 11:36:53 -190.655335 112.019086 BFGS: 352 11:36:53 -190.993938 111.956028 BFGS: 353 11:36:53 -191.333928 111.925874 BFGS: 354 11:36:53 -191.675425 111.901510 BFGS: 355 11:36:54 -192.016974 111.849994 BFGS: 356 11:36:54 -192.360177 111.853737 BFGS: 357 11:36:54 -192.703512 111.790722 BFGS: 358 11:36:54 -193.048430 111.810291 BFGS: 359 11:36:55 -193.393534 111.734404 BFGS: 360 11:36:55 -193.739660 111.768928 BFGS: 361 11:36:56 -194.086143 111.695178 BFGS: 362 11:36:56 -194.433140 111.734876 BFGS: 363 11:36:57 -194.780584 111.665259 BFGS: 364 11:36:57 -195.128093 111.708702 BFGS: 365 11:36:57 -195.476062 111.646042 BFGS: 366 11:36:58 -195.823859 111.673598 BFGS: 367 11:36:59 -196.171841 111.630294 BFGS: 368 11:36:59 -196.519157 111.665227 BFGS: 369 11:37:00 -196.866848 111.632516 BFGS: 370 11:37:00 -197.213779 111.663907 BFGS: 371 11:37:00 -197.560832 111.644542 BFGS: 372 11:37:01 -197.907128 111.667704 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11:38:55 -269.508975 2.342744 BFGS: 691 11:38:56 -269.663283 2.362857 BFGS: 692 11:38:56 -269.823836 2.376191 BFGS: 693 11:38:56 -269.997721 2.383030 BFGS: 694 11:38:56 -270.181148 2.529732 BFGS: 695 11:38:56 -270.378043 2.751127 BFGS: 696 11:38:56 -270.592432 2.963494 BFGS: 697 11:38:56 -270.836840 3.171259 BFGS: 698 11:38:56 -271.138074 3.355342 BFGS: 699 11:38:56 -271.570217 3.502098 BFGS: 700 11:38:56 -271.715325 3.605997 BFGS: 701 11:38:56 -271.787708 3.720740 BFGS: 702 11:38:56 -271.856444 3.848735 BFGS: 703 11:38:56 -271.928605 3.982702 BFGS: 704 11:38:56 -272.005341 4.115221 BFGS: 705 11:38:56 -272.085398 4.242288 BFGS: 706 11:38:56 -272.169337 4.361012 BFGS: 707 11:38:57 -272.256653 4.467770 BFGS: 708 11:38:57 -272.346971 4.563291 BFGS: 709 11:38:57 -272.440116 4.633706 BFGS: 710 11:38:57 -272.535979 4.673829 BFGS: 711 11:38:57 -272.634897 4.674228 BFGS: 712 11:38:57 -272.736456 4.619857 BFGS: 713 11:38:57 -272.840224 4.491515 BFGS: 714 11:38:57 -272.946048 4.257052 BFGS: 715 11:38:57 -273.052786 3.873493 BFGS: 716 11:38:57 -273.156977 3.285542 BFGS: 717 11:38:57 -273.253588 2.418660 BFGS: 718 11:38:57 -273.330458 1.259492 BFGS: 719 11:38:57 -273.380394 0.617201 BFGS: 720 11:38:57 -273.391887 1.073109 BFGS: 721 11:38:58 -273.393751 0.691950 BFGS: 722 11:38:58 -273.394892 0.188532 BFGS: 723 11:38:58 -273.394946 0.190849 BFGS: 724 11:38:58 -273.395096 0.175796 BFGS: 725 11:38:58 -273.395237 0.203331 BFGS: 726 11:38:59 -273.395515 0.217177 BFGS: 727 11:38:59 -273.395836 0.140007 BFGS: 728 11:39:00 -273.395955 0.054620 BFGS: 729 11:39:00 -273.395971 0.012459 BFGS: 730 11:39:01 -273.395972 0.003020 BFGS: 731 11:39:01 -273.395972 0.000982 BFGS: 732 11:39:02 -273.395972 0.000118 BFGS: 733 11:39:02 -273.395972 0.000029 BFGS: 734 11:39:02 -273.395972 0.000010 BFGS: 735 11:39:03 -273.395972 0.000003 BFGS: 736 11:39:03 -273.395972 0.000001 BFGS: 737 11:39:04 -273.395972 0.000000 BFGS: 738 11:39:04 -273.395972 0.000000 BFGS: 739 11:39:05 -273.395972 0.000000 BFGS: 740 11:39:06 -273.395972 0.000000 BFGS: 741 11:39:06 -273.395972 0.000000 Minimization converged after 741 steps. Maximum force component: 4.503000881162866e-09 eV/Angstrom Maximum stress component: 6.186517482082025e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.09419293e-01] [2.55128691e-29 0.00000000e+00 2.78572468e-01] [0.00000000e+00 1.49142040e-28 4.47728375e-01] [0.00000000e+00 0.00000000e+00 7.19650708e-01] [3.67162727e-29 0.00000000e+00 2.94237637e-02] [3.33333333e-01 6.66666667e-01 2.22187881e-01] [3.33333333e-01 6.66666667e-01 3.34957305e-01] [3.33333333e-01 6.66666667e-01 5.04212109e-01] [3.33333333e-01 6.66666667e-01 5.33078224e-02] [6.66666667e-01 3.33333333e-01 7.76155890e-01] [6.66666667e-01 3.33333333e-01 3.91342390e-01] [6.66666667e-01 3.33333333e-01 1.65802592e-01] [1.69992464e-28 0.00000000e+00 9.99068430e-01] [6.00947420e-29 0.00000000e+00 6.89012533e-01] [0.00000000e+00 0.00000000e+00 7.93133851e-02] [0.00000000e+00 0.00000000e+00 4.17567054e-01] [1.16558722e-29 0.00000000e+00 2.48412246e-01] [3.33333333e-01 6.66666667e-01 9.70327502e-01] [3.33333333e-01 6.66666667e-01 4.73973735e-01] [3.33333333e-01 6.66666667e-01 3.04796840e-01] [3.33333333e-01 6.66666667e-01 1.92027203e-01] [6.66666667e-01 3.33333333e-01 3.61181914e-01] [6.66666667e-01 3.33333333e-01 1.35642230e-01] [6.66666667e-01 3.33333333e-01 7.45916332e-01]] cellpar = Cell([[2.1010102166307867, -5.534523944488549e-17, -7.1546724388122e-15], [-1.0505051083153933, 1.819528221212864, 6.351408736558586e-15], [-5.99470513540344e-14, 3.927350718914155e-14, 70.07073866556574]]) forces = [[-3.45159856e-25 2.26127577e-25 4.03450762e-10] [-9.45076269e-25 6.19154050e-25 1.10467806e-09] [-2.64197161e-24 1.73085229e-24 3.08814026e-09] [ 5.59898778e-26 -3.66810180e-26 -6.54452889e-11] [ 3.06115357e-25 -2.00547373e-25 -3.57811247e-10] [-6.95137264e-25 4.55410793e-25 8.12524899e-10] [ 1.65070519e-26 -1.08143738e-26 -1.92947158e-11] [-5.57261623e-25 3.65082250e-25 6.51371670e-10] [-9.25911076e-25 6.06598231e-25 1.08227630e-09] [ 1.08446374e-24 -7.10471885e-25 -1.26760489e-09] [-1.52615533e-24 9.99841866e-25 1.78388422e-09] [ 2.30093651e-25 -1.50743585e-25 -2.68952664e-10] [ 2.43189500e-25 -1.59322387e-25 -2.84258731e-10] [-2.90694190e-26 1.90443237e-26 3.39792255e-11] [ 8.86262435e-25 -5.80622956e-25 -1.03593191e-09] [ 3.85242028e-24 -2.52386244e-24 -4.50300088e-09] [ 8.18019894e-25 -5.35914769e-25 -9.56164764e-10] [ 3.73317037e-26 -2.44573653e-26 -4.36361755e-11] [ 1.23501155e-24 -8.09101262e-25 -1.44357678e-09] [ 2.63252321e-25 -1.72466229e-25 -3.07709623e-10] [ 1.06975833e-24 -7.00837924e-25 -1.25041623e-09] [-3.75715042e-25 2.46144674e-25 4.39164728e-10] [-9.45585116e-25 6.19490003e-25 1.10526380e-09] [-1.11137758e-24 7.28103196e-25 1.29906903e-09]] stress = [ 6.18651748e-11 6.18651748e-11 2.31585559e-12 -3.74383366e-26 5.94850024e-26 -2.14780497e-26] energy per atom = -11.391498817340862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0