element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932882', '17.19962', '0.96427934', '0.25004222', '0.53570366', '0.15476507', '0.44044662', '0.059544446', '0.67852791', '6.6658505e-06', '0.28573793', '0.57142047', '0.19044905', '0.47621662', '0.09523025', '0.71422976'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.96427934] [0. 0. 0.25004222] [0. 0. 0.53570366] [0. 0. 0.15476507] [0. 0. 0.44044662] [0. 0. 0.05954445] [0. 0. 0.67852791] [0. 0. 0. ] [0. 0. 0.28573793] [0. 0. 0.57142047] [0. 0. 0.19044905] [0. 0. 0.47621662] [0. 0. 0.09523025] [0. 0. 0.71422976]] spacegroup = 160 cell = [[3.7933, 0, 0], [-1.89665, 3.2850941641755, 0], [0, 0, 65.2431]] ========================================= Step Time Energy fmax BFGS: 0 10:39:12 -122.280185 3.275329 BFGS: 1 10:39:12 -122.723021 3.257675 BFGS: 2 10:39:12 -123.194817 3.239491 BFGS: 3 10:39:12 -123.664939 3.221647 BFGS: 4 10:39:13 -124.133193 3.203895 BFGS: 5 10:39:13 -124.599389 3.186027 BFGS: 6 10:39:13 -125.063340 3.167872 BFGS: 7 10:39:13 -125.524871 3.149287 BFGS: 8 10:39:14 -125.983813 3.130156 BFGS: 9 10:39:14 -126.440002 3.110382 BFGS: 10 10:39:14 -126.893282 3.089887 BFGS: 11 10:39:14 -127.343499 3.068606 BFGS: 12 10:39:14 -127.791019 3.046483 BFGS: 13 10:39:14 -128.238242 3.023458 BFGS: 14 10:39:15 -128.682165 3.006933 BFGS: 15 10:39:15 -129.122535 2.985755 BFGS: 16 10:39:15 -129.558887 2.959837 BFGS: 17 10:39:15 -129.991409 2.937114 BFGS: 18 10:39:15 -130.419762 2.910400 BFGS: 19 10:39:15 -130.843751 2.881710 BFGS: 20 10:39:15 -131.263261 2.851793 BFGS: 21 10:39:16 -131.678138 2.820666 BFGS: 22 10:39:16 -132.088217 2.788327 BFGS: 23 10:39:16 -132.493328 2.754768 BFGS: 24 10:39:16 -132.893293 2.719971 BFGS: 25 10:39:16 -133.287929 2.683916 BFGS: 26 10:39:16 -133.677047 2.646578 BFGS: 27 10:39:16 -134.060457 2.607932 BFGS: 28 10:39:16 -134.437960 2.567948 BFGS: 29 10:39:16 -134.809354 2.526598 BFGS: 30 10:39:17 -135.174435 2.483853 BFGS: 31 10:39:17 -135.532990 2.439681 BFGS: 32 10:39:17 -135.884810 2.394288 BFGS: 33 10:39:17 -136.229720 2.347882 BFGS: 34 10:39:17 -136.567465 2.299252 BFGS: 35 10:39:17 -136.897796 2.249071 BFGS: 36 10:39:17 -137.220478 2.197305 BFGS: 37 10:39:17 -137.535273 2.143917 BFGS: 38 10:39:17 -137.841935 2.088875 BFGS: 39 10:39:18 -138.140216 2.032144 BFGS: 40 10:39:18 -138.429861 1.973688 BFGS: 41 10:39:18 -138.710610 1.913471 BFGS: 42 10:39:18 -138.982199 1.851459 BFGS: 43 10:39:18 -139.244387 1.788519 BFGS: 44 10:39:18 -139.497205 1.724831 BFGS: 45 10:39:18 -139.740272 1.658518 BFGS: 46 10:39:18 -139.973015 1.589020 BFGS: 47 10:39:19 -140.195201 1.517540 BFGS: 48 10:39:19 -140.406537 1.444049 BFGS: 49 10:39:19 -140.606722 1.368512 BFGS: 50 10:39:19 -140.795453 1.290896 BFGS: 51 10:39:19 -140.972422 1.211167 BFGS: 52 10:39:19 -141.137316 1.129296 BFGS: 53 10:39:19 -141.289820 1.045252 BFGS: 54 10:39:19 -141.429617 0.959012 BFGS: 55 10:39:20 -141.556386 0.870553 BFGS: 56 10:39:20 -141.669853 0.780062 BFGS: 57 10:39:20 -141.769708 0.687129 BFGS: 58 10:39:20 -141.855580 0.592039 BFGS: 59 10:39:20 -141.927165 0.494660 BFGS: 60 10:39:20 -141.984169 0.395145 BFGS: 61 10:39:20 -142.026326 0.293627 BFGS: 62 10:39:20 -142.053427 0.190392 BFGS: 63 10:39:21 -142.065395 0.086215 BFGS: 64 10:39:21 -142.066129 0.055215 BFGS: 65 10:39:21 -142.066215 0.054443 BFGS: 66 10:39:21 -142.069410 0.076405 BFGS: 67 10:39:21 -142.072890 0.115822 BFGS: 68 10:39:21 -142.075548 0.159159 BFGS: 69 10:39:21 -142.091251 0.126038 BFGS: 70 10:39:21 -142.107903 0.211427 BFGS: 71 10:39:21 -142.121976 0.298523 BFGS: 72 10:39:21 -142.138902 0.313444 BFGS: 73 10:39:21 -142.152971 0.296296 BFGS: 74 10:39:22 -142.175198 0.329381 BFGS: 75 10:39:22 -142.200169 0.363620 BFGS: 76 10:39:22 -142.227826 0.399387 BFGS: 77 10:39:22 -142.258126 0.433961 BFGS: 78 10:39:22 -142.291161 0.470732 BFGS: 79 10:39:22 -142.326794 0.505504 BFGS: 80 10:39:22 -142.365162 0.541187 BFGS: 81 10:39:22 -142.406167 0.577152 BFGS: 82 10:39:22 -142.449805 0.613636 BFGS: 83 10:39:22 -142.496059 0.650083 BFGS: 84 10:39:22 -142.544950 0.686853 BFGS: 85 10:39:23 -142.596471 0.724154 BFGS: 86 10:39:23 -142.650606 0.762617 BFGS: 87 10:39:23 -142.707297 0.799696 BFGS: 88 10:39:23 -142.766735 0.837602 BFGS: 89 10:39:23 -142.828814 0.875829 BFGS: 90 10:39:23 -142.893539 0.914396 BFGS: 91 10:39:24 -142.960901 0.953479 BFGS: 92 10:39:24 -143.030908 0.992527 BFGS: 93 10:39:24 -143.103673 1.032127 BFGS: 94 10:39:24 -143.179081 1.071959 BFGS: 95 10:39:24 -143.257204 1.112122 BFGS: 96 10:39:24 -143.338094 1.152730 BFGS: 97 10:39:24 -143.421714 1.193659 BFGS: 98 10:39:25 -143.508121 1.234952 BFGS: 99 10:39:25 -143.597372 1.276723 BFGS: 100 10:39:25 -143.689442 1.318854 BFGS: 101 10:39:25 -143.784474 1.362830 BFGS: 102 10:39:25 -143.882259 1.405834 BFGS: 103 10:39:25 -143.983226 1.450798 BFGS: 104 10:39:25 -144.087111 1.494764 BFGS: 105 10:39:25 -144.194280 1.539320 BFGS: 106 10:39:25 -144.304683 1.585747 BFGS: 107 10:39:26 -144.418117 1.631308 BFGS: 108 10:39:26 -144.535056 1.677519 BFGS: 109 10:39:26 -144.655398 1.724268 BFGS: 110 10:39:26 -144.779256 1.771642 BFGS: 111 10:39:26 -144.906761 1.819692 BFGS: 112 10:39:26 -145.038062 1.868466 BFGS: 113 10:39:26 -145.173339 1.918016 BFGS: 114 10:39:26 -145.312806 1.968402 BFGS: 115 10:39:27 -145.456720 2.019694 BFGS: 116 10:39:27 -145.605397 2.071977 BFGS: 117 10:39:27 -145.759252 2.126775 BFGS: 118 10:39:27 -145.918586 2.181457 BFGS: 119 10:39:27 -146.084325 2.237503 BFGS: 120 10:39:27 -146.257126 2.295042 BFGS: 121 10:39:27 -146.438070 2.354375 BFGS: 122 10:39:27 -146.628620 2.415853 BFGS: 123 10:39:28 -146.830809 2.479933 BFGS: 124 10:39:28 -147.047547 2.547245 BFGS: 125 10:39:28 -147.283130 2.618674 BFGS: 126 10:39:28 -147.544104 2.695501 BFGS: 127 10:39:28 -147.840785 2.779592 BFGS: 128 10:39:29 -148.189961 2.875810 BFGS: 129 10:39:29 -148.620356 2.985774 BFGS: 130 10:39:29 -149.176091 3.111391 BFGS: 131 10:39:29 -149.927220 3.258586 BFGS: 132 10:39:29 -150.982585 3.428208 BFGS: 133 10:39:29 -152.231431 3.586202 BFGS: 134 10:39:30 -153.594987 4.047260 BFGS: 135 10:39:30 -155.050084 4.523963 BFGS: 136 10:39:30 -156.559206 4.880349 BFGS: 137 10:39:30 -157.510435 5.014265 BFGS: 138 10:39:30 -158.400960 5.078689 BFGS: 139 10:39:31 -159.233821 5.080734 BFGS: 140 10:39:31 -160.025589 5.026701 BFGS: 141 10:39:31 -160.794756 4.919240 BFGS: 142 10:39:31 -161.557843 4.757792 BFGS: 143 10:39:31 -162.329216 4.539811 BFGS: 144 10:39:31 -163.121056 4.262237 BFGS: 145 10:39:32 -163.944005 3.961561 BFGS: 146 10:39:32 -164.808734 3.869329 BFGS: 147 10:39:32 -165.720410 3.708025 BFGS: 148 10:39:32 -166.548137 3.545492 BFGS: 149 10:39:32 -167.252574 3.387555 BFGS: 150 10:39:32 -167.866743 3.239147 BFGS: 151 10:39:32 -168.414042 3.102805 BFGS: 152 10:39:32 -168.912267 3.066905 BFGS: 153 10:39:33 -169.374643 3.110472 BFGS: 154 10:39:33 -169.810960 3.143403 BFGS: 155 10:39:33 -170.228592 3.168342 BFGS: 156 10:39:33 -170.632775 3.185759 BFGS: 157 10:39:33 -171.027834 3.197728 BFGS: 158 10:39:33 -171.416971 3.205431 BFGS: 159 10:39:33 -171.802682 3.209869 BFGS: 160 10:39:33 -172.186969 3.211671 BFGS: 161 10:39:33 -172.571320 3.211676 BFGS: 162 10:39:33 -172.956708 3.210541 BFGS: 163 10:39:33 -173.343265 3.208931 BFGS: 164 10:39:34 -173.905981 3.177419 BFGS: 165 10:39:34 -174.508143 3.153620 BFGS: 166 10:39:34 -175.185691 3.135386 BFGS: 167 10:39:34 -175.948829 3.124584 BFGS: 168 10:39:34 -176.812376 3.123147 BFGS: 169 10:39:34 -177.791928 3.208387 BFGS: 170 10:39:34 -178.902719 3.368692 BFGS: 171 10:39:34 -180.162444 3.530099 BFGS: 172 10:39:35 -181.589165 3.692023 BFGS: 173 10:39:35 -183.200287 3.855340 BFGS: 174 10:39:35 -185.011140 4.013564 BFGS: 175 10:39:35 -186.994359 4.355055 BFGS: 176 10:39:35 -189.047036 4.720357 BFGS: 177 10:39:35 -191.162655 5.039811 BFGS: 178 10:39:35 -193.332631 5.311331 BFGS: 179 10:39:35 -195.552876 5.532494 BFGS: 180 10:39:35 -197.818226 5.700968 BFGS: 181 10:39:35 -200.123123 5.801890 BFGS: 182 10:39:36 -202.462861 5.823414 BFGS: 183 10:39:36 -204.841681 5.744394 BFGS: 184 10:39:36 -207.293210 5.538542 BFGS: 185 10:39:36 -209.547300 5.233067 BFGS: 186 10:39:36 -211.619610 5.380505 BFGS: 187 10:39:36 -213.167218 5.491174 BFGS: 188 10:39:36 -214.549226 5.589648 BFGS: 189 10:39:36 -215.750322 5.672515 BFGS: 190 10:39:36 -216.864544 5.746339 BFGS: 191 10:39:36 -217.862722 5.808551 BFGS: 192 10:39:37 -218.821904 5.865882 BFGS: 193 10:39:37 -219.689705 5.914151 BFGS: 194 10:39:37 -220.556234 5.960520 BFGS: 195 10:39:37 -221.333444 5.999817 BFGS: 196 10:39:37 -222.142556 6.040391 BFGS: 197 10:39:37 -222.866897 6.074955 BFGS: 198 10:39:37 -223.627025 6.111819 BFGS: 199 10:39:38 -224.333889 6.145234 BFGS: 200 10:39:38 -225.058763 6.180260 BFGS: 201 10:39:38 -225.761066 6.214211 BFGS: 202 10:39:38 -226.473250 6.250385 BFGS: 203 10:39:38 -227.173323 6.285139 BFGS: 204 10:39:38 -227.886784 6.321769 BFGS: 205 10:39:38 -228.605333 6.360009 BFGS: 206 10:39:38 -229.340240 6.400401 BFGS: 207 10:39:39 -230.091112 6.443484 BFGS: 208 10:39:39 -230.867792 6.489875 BFGS: 209 10:39:39 -231.674385 6.540376 BFGS: 210 10:39:39 -232.523828 6.596397 BFGS: 211 10:39:39 -233.427506 6.659280 BFGS: 212 10:39:39 -234.407754 6.730360 BFGS: 213 10:39:39 -235.485732 6.812562 BFGS: 214 10:39:39 -236.685660 6.906592 BFGS: 215 10:39:39 -238.053659 7.012740 BFGS: 216 10:39:39 -239.546614 7.118675 BFGS: 217 10:39:40 -241.116337 7.211005 BFGS: 218 10:39:40 -242.642048 7.280272 BFGS: 219 10:39:40 -244.136592 7.318729 BFGS: 220 10:39:40 -245.516649 7.329762 BFGS: 221 10:39:41 -246.871205 7.316275 BFGS: 222 10:39:41 -248.087878 7.282468 BFGS: 223 10:39:41 -249.324983 7.228677 BFGS: 224 10:39:41 -250.389029 7.162285 BFGS: 225 10:39:41 -251.525854 7.078866 BFGS: 226 10:39:42 -252.460409 6.992121 BFGS: 227 10:39:42 -253.481332 6.889146 BFGS: 228 10:39:42 -254.337050 6.787393 BFGS: 229 10:39:42 -255.227084 6.678909 BFGS: 230 10:39:42 -256.020915 6.570277 BFGS: 231 10:39:43 -256.810391 6.457355 BFGS: 232 10:39:43 -257.546318 6.347553 BFGS: 233 10:39:43 -258.263545 6.238121 BFGS: 234 10:39:43 -258.945909 6.130178 BFGS: 235 10:39:44 -259.606737 6.024867 BFGS: 236 10:39:44 -260.240957 5.928389 BFGS: 237 10:39:44 -260.856577 5.834370 BFGS: 238 10:39:44 -261.447554 5.741604 BFGS: 239 10:39:45 -262.015390 5.649589 BFGS: 240 10:39:45 -262.563868 5.567355 BFGS: 241 10:39:45 -263.090471 5.483121 BFGS: 242 10:39:45 -263.601297 5.402675 BFGS: 243 10:39:45 -264.091999 5.329995 BFGS: 244 10:39:46 -264.567267 5.257031 BFGS: 245 10:39:46 -265.023410 5.187647 BFGS: 246 10:39:46 -265.466426 5.121363 BFGS: 247 10:39:46 -265.894418 5.058133 BFGS: 248 10:39:47 -266.311399 4.997190 BFGS: 249 10:39:47 -266.717146 4.938289 BFGS: 250 10:39:47 -267.115408 4.880909 BFGS: 251 10:39:47 -267.506176 4.824663 BFGS: 252 10:39:47 -267.892417 4.769058 BFGS: 253 10:39:48 -268.274080 4.713734 BFGS: 254 10:39:48 -268.653774 4.662152 BFGS: 255 10:39:48 -269.031306 4.606216 BFGS: 256 10:39:48 -269.407327 4.549118 BFGS: 257 10:39:48 -269.783956 4.490425 BFGS: 258 10:39:48 -270.160790 4.429718 BFGS: 259 10:39:49 -270.539383 4.366359 BFGS: 260 10:39:49 -270.919361 4.303725 BFGS: 261 10:39:49 -271.300329 4.233532 BFGS: 262 10:39:49 -271.684185 4.158558 BFGS: 263 10:39:49 -272.069799 4.078343 BFGS: 264 10:39:49 -272.457695 3.991598 BFGS: 265 10:39:50 -272.846000 3.896895 BFGS: 266 10:39:50 -273.236282 3.793189 BFGS: 267 10:39:50 -273.626635 3.680372 BFGS: 268 10:39:50 -274.018148 3.554373 BFGS: 269 10:39:50 -274.409214 3.416097 BFGS: 270 10:39:50 -274.798939 3.263111 BFGS: 271 10:39:50 -275.190658 3.093742 BFGS: 272 10:39:50 -275.588992 2.908706 BFGS: 273 10:39:51 -276.004011 2.695564 BFGS: 274 10:39:51 -276.435429 2.459953 BFGS: 275 10:39:51 -276.879225 2.205369 BFGS: 276 10:39:51 -277.329855 1.936612 BFGS: 277 10:39:52 -277.805785 2.338605 BFGS: 278 10:39:52 -278.321833 2.958614 BFGS: 279 10:39:52 -278.885469 3.617610 BFGS: 280 10:39:52 -279.500522 4.300834 BFGS: 281 10:39:52 -280.167336 4.979705 BFGS: 282 10:39:53 -280.883094 5.639394 BFGS: 283 10:39:53 -281.638833 6.259633 BFGS: 284 10:39:53 -282.422300 6.807382 BFGS: 285 10:39:53 -283.216503 7.275847 BFGS: 286 10:39:53 -284.009862 7.632550 BFGS: 287 10:39:54 -284.774065 7.858070 BFGS: 288 10:39:54 -285.479269 7.942519 BFGS: 289 10:39:54 -286.133519 7.897913 BFGS: 290 10:39:54 -286.739724 7.744939 BFGS: 291 10:39:54 -287.308825 7.514891 BFGS: 292 10:39:54 -287.851817 7.218955 BFGS: 293 10:39:54 -288.381472 6.880554 BFGS: 294 10:39:54 -288.919008 6.508074 BFGS: 295 10:39:55 -289.481185 6.105238 BFGS: 296 10:39:55 -290.085211 5.669446 BFGS: 297 10:39:55 -290.741175 5.198138 BFGS: 298 10:39:55 -291.454805 5.167740 BFGS: 299 10:39:56 -292.120547 5.250387 BFGS: 300 10:39:56 -292.744831 5.297271 BFGS: 301 10:39:56 -293.346154 5.312458 BFGS: 302 10:39:56 -293.931662 5.298651 BFGS: 303 10:39:56 -294.507556 5.254836 BFGS: 304 10:39:57 -295.071865 5.182341 BFGS: 305 10:39:57 -295.634433 5.075846 BFGS: 306 10:39:57 -296.179431 5.032314 BFGS: 307 10:39:57 -296.744997 5.173196 BFGS: 308 10:39:58 -297.276498 5.296163 BFGS: 309 10:39:58 -297.846860 5.410457 BFGS: 310 10:39:58 -298.355072 5.497387 BFGS: 311 10:39:58 -298.952740 5.570176 BFGS: 312 10:39:58 -299.428223 5.610334 BFGS: 313 10:39:59 -300.063462 5.620859 BFGS: 314 10:39:59 -300.525202 5.610664 BFGS: 315 10:39:59 -301.156095 5.548733 BFGS: 316 10:40:00 -301.649727 5.477043 BFGS: 317 10:40:00 -302.244784 5.344208 BFGS: 318 10:40:00 -302.770833 5.196220 BFGS: 319 10:40:00 -303.341503 4.989121 BFGS: 320 10:40:01 -303.870018 4.762237 BFGS: 321 10:40:01 -304.410407 4.486697 BFGS: 322 10:40:01 -304.914350 4.171563 BFGS: 323 10:40:01 -305.390394 3.812362 BFGS: 324 10:40:02 -305.825653 3.418930 BFGS: 325 10:40:02 -306.215091 2.985092 BFGS: 326 10:40:02 -306.548381 2.523306 BFGS: 327 10:40:02 -306.826754 2.456454 BFGS: 328 10:40:02 -307.047647 2.839364 BFGS: 329 10:40:03 -307.219467 3.255281 BFGS: 330 10:40:03 -307.363935 3.687807 BFGS: 331 10:40:03 -307.510495 4.186887 BFGS: 332 10:40:03 -307.643348 4.633053 BFGS: 333 10:40:04 -307.782652 5.199329 BFGS: 334 10:40:04 -307.903366 5.750463 BFGS: 335 10:40:04 -308.030639 6.308060 BFGS: 336 10:40:04 -308.380956 7.308846 BFGS: 337 10:40:04 -308.901980 8.459565 BFGS: 338 10:40:04 -309.548206 9.576142 BFGS: 339 10:40:05 -310.467623 10.925942 BFGS: 340 10:40:05 -311.733890 12.409809 BFGS: 341 10:40:05 -313.362936 13.893168 BFGS: 342 10:40:05 -315.198534 15.095625 BFGS: 343 10:40:05 -317.033224 15.869530 BFGS: 344 10:40:05 -318.486236 16.040807 BFGS: 345 10:40:06 -320.340273 16.310662 BFGS: 346 10:40:06 -322.056256 15.909755 BFGS: 347 10:40:06 -323.332465 15.541152 BFGS: 348 10:40:06 -324.436865 15.066525 BFGS: 349 10:40:06 -325.429706 14.593636 BFGS: 350 10:40:06 -326.353165 14.098528 BFGS: 351 10:40:07 -327.226717 13.606481 BFGS: 352 10:40:07 -328.062885 13.113067 BFGS: 353 10:40:07 -328.869320 12.625899 BFGS: 354 10:40:07 -329.650833 12.144205 BFGS: 355 10:40:07 -330.410582 11.670748 BFGS: 356 10:40:07 -331.150770 11.205494 BFGS: 357 10:40:08 -331.873560 10.766461 BFGS: 358 10:40:08 -332.579429 10.314419 BFGS: 359 10:40:08 -333.267798 9.881017 BFGS: 360 10:40:08 -333.939230 9.452241 BFGS: 361 10:40:08 -334.593455 9.036748 BFGS: 362 10:40:08 -335.231064 8.630614 BFGS: 363 10:40:09 -335.851373 8.239525 BFGS: 364 10:40:09 -336.456390 7.867886 BFGS: 365 10:40:09 -337.044922 7.492359 BFGS: 366 10:40:09 -337.615589 7.127203 BFGS: 367 10:40:09 -338.168747 6.774269 BFGS: 368 10:40:09 -338.704190 6.431162 BFGS: 369 10:40:10 -339.221863 6.099404 BFGS: 370 10:40:10 -339.721408 5.778179 BFGS: 371 10:40:10 -340.202639 5.467809 BFGS: 372 10:40:10 -340.665116 5.166672 BFGS: 373 10:40:10 -341.108358 4.876400 BFGS: 374 10:40:10 -341.531883 4.595439 BFGS: 375 10:40:10 -341.935046 4.324576 BFGS: 376 10:40:10 -342.317346 4.062965 BFGS: 377 10:40:11 -342.678442 3.812811 BFGS: 378 10:40:11 -343.017754 3.566132 BFGS: 379 10:40:11 -343.334021 3.433757 BFGS: 380 10:40:11 -343.627504 3.304902 BFGS: 381 10:40:11 -343.898260 3.174784 BFGS: 382 10:40:12 -344.145913 3.046556 BFGS: 383 10:40:12 -344.370488 2.919041 BFGS: 384 10:40:12 -344.572321 2.792813 BFGS: 385 10:40:12 -344.752034 2.667327 BFGS: 386 10:40:12 -344.910606 2.544179 BFGS: 387 10:40:12 -345.049306 2.421997 BFGS: 388 10:40:12 -345.168841 2.301045 BFGS: 389 10:40:12 -345.270483 2.181829 BFGS: 390 10:40:12 -345.356005 2.063207 BFGS: 391 10:40:12 -345.426939 1.946826 BFGS: 392 10:40:12 -345.485215 1.830141 BFGS: 393 10:40:12 -345.532180 1.717076 BFGS: 394 10:40:12 -345.569586 1.604051 BFGS: 395 10:40:12 -345.599319 1.494955 BFGS: 396 10:40:12 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-352.377836 0.862857 BFGS: 547 10:40:26 -352.507944 0.886402 BFGS: 548 10:40:26 -352.642309 0.909255 BFGS: 549 10:40:26 -352.780321 0.932231 BFGS: 550 10:40:27 -352.922493 0.963592 BFGS: 551 10:40:27 -353.071126 0.986469 BFGS: 552 10:40:27 -353.222995 1.009405 BFGS: 553 10:40:27 -353.379388 1.040884 BFGS: 554 10:40:27 -353.538972 1.062788 BFGS: 555 10:40:27 -353.703819 1.086628 BFGS: 556 10:40:27 -353.872489 1.109721 BFGS: 557 10:40:27 -354.045799 1.139323 BFGS: 558 10:40:28 -354.222666 1.161322 BFGS: 559 10:40:28 -354.403948 1.183513 BFGS: 560 10:40:28 -354.589046 1.205782 BFGS: 561 10:40:28 -354.777749 1.226739 BFGS: 562 10:40:28 -354.970023 1.247660 BFGS: 563 10:40:28 -355.166749 1.276595 BFGS: 564 10:40:28 -355.366559 1.294818 BFGS: 565 10:40:28 -355.569521 1.313031 BFGS: 566 10:40:29 -355.775384 1.330246 BFGS: 567 10:40:29 -355.983750 1.346377 BFGS: 568 10:40:29 -356.194352 1.361403 BFGS: 569 10:40:29 -356.406936 1.375288 BFGS: 570 10:40:29 -356.621254 1.388002 BFGS: 571 10:40:29 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-362.296393 1.418907 BFGS: 597 10:40:32 -362.511078 1.414880 BFGS: 598 10:40:32 -362.724366 1.407330 BFGS: 599 10:40:32 -362.936780 1.401044 BFGS: 600 10:40:32 -363.148293 1.393634 BFGS: 601 10:40:32 -363.359276 1.389813 BFGS: 602 10:40:32 -363.567627 1.380288 BFGS: 603 10:40:32 -363.778115 1.374188 BFGS: 604 10:40:32 -363.983019 1.361830 BFGS: 605 10:40:33 -364.191769 1.362924 BFGS: 606 10:40:33 -364.399814 1.349372 BFGS: 607 10:40:33 -364.601128 1.335416 BFGS: 608 10:40:33 -364.802272 1.322128 BFGS: 609 10:40:33 -364.997473 1.303803 BFGS: 610 10:40:33 -365.193207 1.291410 BFGS: 611 10:40:33 -365.380641 1.267834 BFGS: 612 10:40:33 -365.570519 1.248963 BFGS: 613 10:40:33 -365.748010 1.217815 BFGS: 614 10:40:33 -365.931298 1.200667 BFGS: 615 10:40:33 -366.096462 1.160003 BFGS: 616 10:40:33 -366.272337 1.144116 BFGS: 617 10:40:33 -366.427382 1.111150 BFGS: 618 10:40:33 -366.591874 1.123873 BFGS: 619 10:40:33 -366.742026 1.122602 BFGS: 620 10:40:34 -366.894571 1.120118 BFGS: 621 10:40:34 -367.038592 1.114345 BFGS: 622 10:40:34 -367.182678 1.105637 BFGS: 623 10:40:34 -367.322455 1.093912 BFGS: 624 10:40:34 -367.463313 1.078661 BFGS: 625 10:40:34 -367.612173 1.060046 BFGS: 626 10:40:34 -367.768769 1.038723 BFGS: 627 10:40:34 -367.947471 1.005872 BFGS: 628 10:40:34 -368.151391 0.954730 BFGS: 629 10:40:34 -368.388714 0.988334 BFGS: 630 10:40:34 -368.667367 1.040228 BFGS: 631 10:40:34 -368.996677 1.095313 BFGS: 632 10:40:34 -369.393134 1.173272 BFGS: 633 10:40:34 -369.891954 1.365608 BFGS: 634 10:40:34 -370.509769 1.580135 BFGS: 635 10:40:34 -371.260538 1.812935 BFGS: 636 10:40:34 -372.155888 2.052114 BFGS: 637 10:40:34 -373.201804 2.282895 BFGS: 638 10:40:35 -374.399018 2.489572 BFGS: 639 10:40:35 -375.741300 2.728751 BFGS: 640 10:40:35 -377.209017 2.905987 BFGS: 641 10:40:35 -378.752201 2.968219 BFGS: 642 10:40:35 -380.279189 2.930938 BFGS: 643 10:40:35 -381.797649 2.740113 BFGS: 644 10:40:35 -383.198049 2.565396 BFGS: 645 10:40:35 -384.402613 2.347568 BFGS: 646 10:40:35 -385.134343 2.115963 BFGS: 647 10:40:35 -385.864543 2.118719 BFGS: 648 10:40:35 -386.389967 2.118530 BFGS: 649 10:40:35 -386.871050 2.089392 BFGS: 650 10:40:35 -387.293898 2.041895 BFGS: 651 10:40:35 -387.677233 1.973623 BFGS: 652 10:40:35 -388.014635 1.889874 BFGS: 653 10:40:35 -388.320672 1.786261 BFGS: 654 10:40:36 -388.583340 1.671844 BFGS: 655 10:40:36 -388.809618 1.598590 BFGS: 656 10:40:36 -388.990923 1.510179 BFGS: 657 10:40:36 -389.137219 1.394163 BFGS: 658 10:40:36 -389.245385 1.248700 BFGS: 659 10:40:36 -389.336081 1.043793 BFGS: 660 10:40:36 -389.426165 0.832345 BFGS: 661 10:40:36 -389.563428 0.639773 BFGS: 662 10:40:36 -389.662423 0.273223 BFGS: 663 10:40:36 -389.685492 0.157897 BFGS: 664 10:40:36 -389.689023 0.087496 BFGS: 665 10:40:36 -389.689377 0.067430 BFGS: 666 10:40:36 -389.689616 0.054307 BFGS: 667 10:40:36 -389.689763 0.050460 BFGS: 668 10:40:36 -389.689928 0.049431 BFGS: 669 10:40:36 -389.689995 0.050423 BFGS: 670 10:40:36 -389.690177 0.051012 BFGS: 671 10:40:36 -389.690275 0.049157 BFGS: 672 10:40:37 -389.690581 0.040493 BFGS: 673 10:40:37 -389.690844 0.036948 BFGS: 674 10:40:37 -389.691068 0.028669 BFGS: 675 10:40:37 -389.691177 0.014533 BFGS: 676 10:40:37 -389.691230 0.007958 BFGS: 677 10:40:37 -389.691251 0.005084 BFGS: 678 10:40:37 -389.691258 0.003069 BFGS: 679 10:40:37 -389.691259 0.001020 BFGS: 680 10:40:37 -389.691259 0.000749 BFGS: 681 10:40:37 -389.691259 0.000345 BFGS: 682 10:40:37 -389.691259 0.000132 BFGS: 683 10:40:37 -389.691259 0.000042 BFGS: 684 10:40:37 -389.691259 0.000010 BFGS: 685 10:40:37 -389.691259 0.000006 BFGS: 686 10:40:37 -389.691259 0.000002 BFGS: 687 10:40:37 -389.691259 0.000001 BFGS: 688 10:40:38 -389.691259 0.000000 BFGS: 689 10:40:38 -389.691259 0.000000 BFGS: 690 10:40:38 -389.691259 0.000000 Minimization converged after 690 steps. Maximum force component: 8.691890528624685e-09 eV/Angstrom Maximum stress component: 3.243920750349825e-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', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0. 0.90478704] [0.66666667 0.33333333 0.23812038] [0.33333333 0.66666667 0.57145371] [1. 1. 0.2540492 ] [0.66666667 0.33333333 0.58738254] [0.33333333 0.66666667 0.92071587] [1. 1. 0.55862148] [0.66666667 0.33333333 0.89195482] [0.33333333 0.66666667 0.22528815] [1. 1. 0.13462674] [0.66666667 0.33333333 0.46796007] [0.33333333 0.66666667 0.8012934 ] [1. 1. 0.44672715] [0.66666667 0.33333333 0.78006048] [0.33333333 0.66666667 0.11339381] [1. 1. 0.01958439] [0.66666667 0.33333333 0.35291773] [0.33333333 0.66666667 0.68625106] [1. 1. 0.67094207] [0.66666667 0.33333333 0.0042754 ] [0.33333333 0.66666667 0.33760873] [1. 1. 0.96228128] [0.66666667 0.33333333 0.29561462] [0.33333333 0.66666667 0.62894795] [1. 1. 0.31627777] [0.66666667 0.33333333 0.6496111 ] [0.33333333 0.66666667 0.98294444] [1. 1. 0.61347303] [0.66666667 0.33333333 0.94680637] [0.33333333 0.66666667 0.2801397 ] [1. 1. 0.19673037] [0.66666667 0.33333333 0.5300637 ] [0.33333333 0.66666667 0.86339704] [1. 1. 0.50217503] [0.66666667 0.33333333 0.83550836] [0.33333333 0.66666667 0.1688417 ] [1. 1. 0.07587193] [0.66666667 0.33333333 0.40920526] [0.33333333 0.66666667 0.7425386 ] [0. 1. 0.76152567] [0.66666667 0.33333333 0.094859 ] [0.33333333 0.66666667 0.42819234]] cellpar = Cell([[3.414697815608244, -4.216169294454575e-17, -2.825084566026586e-15], [-1.707348907804122, 2.957215054563971, -1.1223585814147758e-14], [-5.2090430108378116e-14, -2.7872635897186106e-13, 37.603252037474384]]) forces = [[ 1.28063605e-24 6.85252600e-24 -9.24481141e-10] [ 1.28065041e-24 6.85252600e-24 -9.24481141e-10] [ 1.28062647e-24 6.85252600e-24 -9.24481141e-10] [ 4.81919256e-25 2.57866175e-24 -3.47889837e-10] [ 4.81919256e-25 2.57866175e-24 -3.47889837e-10] [ 4.81914467e-25 2.57866175e-24 -3.47889837e-10] [ 9.61167209e-24 5.14306723e-23 -6.93855451e-09] [ 9.61166790e-24 5.14306723e-23 -6.93855451e-09] [ 9.61169124e-24 5.14306723e-23 -6.93855451e-09] [-6.59284902e-25 -3.52764502e-24 4.75920359e-10] [-6.59284902e-25 -3.52764502e-24 4.75920359e-10] [-6.59294480e-25 -3.52764502e-24 4.75920359e-10] [-1.15174775e-23 -6.16283908e-23 8.31433892e-09] [-1.15174583e-23 -6.16283908e-23 8.31433892e-09] [-1.15175158e-23 -6.16283742e-23 8.31433892e-09] [ 4.31252234e-25 2.30731361e-24 -3.11286465e-10] [ 4.31271389e-25 2.30731361e-24 -3.11286465e-10] [ 4.31252234e-25 2.30731361e-24 -3.11286465e-10] [-1.63774008e-24 -8.76300927e-24 1.18223083e-09] [-1.63774008e-24 -8.76300927e-24 1.18223083e-09] [-1.63775923e-24 -8.76300927e-24 1.18223083e-09] [-1.94072723e-24 -1.03845761e-23 1.40099132e-09] [-1.94073321e-24 -1.03845761e-23 1.40099132e-09] [-1.94072483e-24 -1.03845803e-23 1.40099132e-09] [ 7.07124465e-24 3.78369361e-23 -5.10461891e-09] [ 7.07124465e-24 3.78369361e-23 -5.10461891e-09] [ 7.07124465e-24 3.78369361e-23 -5.10461891e-09] [-8.96514296e-25 -4.79732211e-24 6.47207051e-10] [-8.96523575e-25 -4.79732211e-24 6.47207051e-10] [-8.96514296e-25 -4.79732211e-24 6.47207051e-10] [-8.21561374e-24 -4.39602118e-23 5.93071728e-09] [-8.21561374e-24 -4.39602118e-23 5.93071728e-09] [-8.21561614e-24 -4.39602118e-23 5.93071728e-09] [ 1.20405675e-23 6.44268396e-23 -8.69189053e-09] [ 1.20405675e-23 6.44268438e-23 -8.69189053e-09] [ 1.20405676e-23 6.44268396e-23 -8.69189053e-09] [-5.71594943e-24 -3.05849994e-23 4.12625288e-09] [-5.71594943e-24 -3.05849994e-23 4.12625288e-09] [-5.71594943e-24 -3.05849994e-23 4.12625288e-09] [-3.33977021e-25 -1.78681175e-24 2.41065038e-10] [-3.33977021e-25 -1.78681175e-24 2.41065038e-10] [-3.33977021e-25 -1.78681175e-24 2.41065038e-10]] stress = [ 1.80218363e-10 1.80218363e-10 3.24392075e-10 2.89108717e-24 2.25080816e-25 -3.77832549e-26] energy per atom = -9.278363311082483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0