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 13:14:59 -122.280185 3.275329 BFGS: 1 13:15:00 -122.723021 3.257675 BFGS: 2 13:15:01 -123.194817 3.239491 BFGS: 3 13:15:02 -123.664939 3.221647 BFGS: 4 13:15:02 -124.133193 3.203895 BFGS: 5 13:15:03 -124.599389 3.186027 BFGS: 6 13:15:04 -125.063340 3.167872 BFGS: 7 13:15:04 -125.524871 3.149287 BFGS: 8 13:15:05 -125.983813 3.130156 BFGS: 9 13:15:05 -126.440002 3.110382 BFGS: 10 13:15:05 -126.893282 3.089887 BFGS: 11 13:15:06 -127.343499 3.068606 BFGS: 12 13:15:06 -127.791019 3.046483 BFGS: 13 13:15:06 -128.238242 3.023458 BFGS: 14 13:15:06 -128.682165 3.006933 BFGS: 15 13:15:07 -129.122535 2.985755 BFGS: 16 13:15:07 -129.558887 2.959837 BFGS: 17 13:15:07 -129.991409 2.937114 BFGS: 18 13:15:08 -130.419762 2.910400 BFGS: 19 13:15:08 -130.843751 2.881710 BFGS: 20 13:15:08 -131.263261 2.851793 BFGS: 21 13:15:08 -131.678138 2.820666 BFGS: 22 13:15:08 -132.088217 2.788327 BFGS: 23 13:15:08 -132.493328 2.754768 BFGS: 24 13:15:09 -132.893293 2.719971 BFGS: 25 13:15:09 -133.287929 2.683916 BFGS: 26 13:15:09 -133.677047 2.646578 BFGS: 27 13:15:09 -134.060457 2.607932 BFGS: 28 13:15:09 -134.437960 2.567948 BFGS: 29 13:15:09 -134.809354 2.526598 BFGS: 30 13:15:09 -135.174435 2.483853 BFGS: 31 13:15:09 -135.532990 2.439681 BFGS: 32 13:15:09 -135.884810 2.394288 BFGS: 33 13:15:09 -136.229720 2.347882 BFGS: 34 13:15:10 -136.567465 2.299252 BFGS: 35 13:15:10 -136.897796 2.249071 BFGS: 36 13:15:10 -137.220478 2.197305 BFGS: 37 13:15:11 -137.535273 2.143917 BFGS: 38 13:15:11 -137.841935 2.088875 BFGS: 39 13:15:12 -138.140216 2.032144 BFGS: 40 13:15:12 -138.429861 1.973688 BFGS: 41 13:15:13 -138.710610 1.913471 BFGS: 42 13:15:14 -138.982199 1.851459 BFGS: 43 13:15:14 -139.244387 1.788519 BFGS: 44 13:15:15 -139.497205 1.724831 BFGS: 45 13:15:15 -139.740272 1.658518 BFGS: 46 13:15:16 -139.973015 1.589020 BFGS: 47 13:15:16 -140.195201 1.517540 BFGS: 48 13:15:16 -140.406537 1.444049 BFGS: 49 13:15:16 -140.606722 1.368512 BFGS: 50 13:15:16 -140.795453 1.290896 BFGS: 51 13:15:16 -140.972422 1.211167 BFGS: 52 13:15:16 -141.137316 1.129296 BFGS: 53 13:15:16 -141.289820 1.045252 BFGS: 54 13:15:16 -141.429617 0.959012 BFGS: 55 13:15:16 -141.556386 0.870553 BFGS: 56 13:15:16 -141.669853 0.780062 BFGS: 57 13:15:17 -141.769708 0.687129 BFGS: 58 13:15:17 -141.855580 0.592039 BFGS: 59 13:15:17 -141.927165 0.494660 BFGS: 60 13:15:17 -141.984169 0.395145 BFGS: 61 13:15:17 -142.026326 0.293627 BFGS: 62 13:15:17 -142.053427 0.190392 BFGS: 63 13:15:17 -142.065395 0.086215 BFGS: 64 13:15:17 -142.066129 0.055215 BFGS: 65 13:15:17 -142.066215 0.054443 BFGS: 66 13:15:17 -142.069410 0.076405 BFGS: 67 13:15:17 -142.072890 0.115822 BFGS: 68 13:15:17 -142.075548 0.159159 BFGS: 69 13:15:17 -142.091251 0.126038 BFGS: 70 13:15:17 -142.107903 0.211427 BFGS: 71 13:15:17 -142.121976 0.298523 BFGS: 72 13:15:17 -142.138902 0.313444 BFGS: 73 13:15:17 -142.152971 0.296296 BFGS: 74 13:15:18 -142.175198 0.329381 BFGS: 75 13:15:18 -142.200169 0.363620 BFGS: 76 13:15:18 -142.227826 0.399387 BFGS: 77 13:15:18 -142.258126 0.433961 BFGS: 78 13:15:18 -142.291161 0.470732 BFGS: 79 13:15:18 -142.326794 0.505504 BFGS: 80 13:15:18 -142.365162 0.541187 BFGS: 81 13:15:18 -142.406167 0.577152 BFGS: 82 13:15:18 -142.449805 0.613636 BFGS: 83 13:15:18 -142.496059 0.650083 BFGS: 84 13:15:18 -142.544950 0.686853 BFGS: 85 13:15:18 -142.596471 0.724154 BFGS: 86 13:15:18 -142.650606 0.762617 BFGS: 87 13:15:18 -142.707297 0.799696 BFGS: 88 13:15:19 -142.766735 0.837602 BFGS: 89 13:15:19 -142.828814 0.875829 BFGS: 90 13:15:19 -142.893539 0.914396 BFGS: 91 13:15:19 -142.960901 0.953479 BFGS: 92 13:15:19 -143.030908 0.992527 BFGS: 93 13:15:19 -143.103673 1.032127 BFGS: 94 13:15:19 -143.179081 1.071959 BFGS: 95 13:15:19 -143.257204 1.112122 BFGS: 96 13:15:19 -143.338094 1.152730 BFGS: 97 13:15:19 -143.421714 1.193659 BFGS: 98 13:15:19 -143.508121 1.234952 BFGS: 99 13:15:20 -143.597372 1.276723 BFGS: 100 13:15:20 -143.689442 1.318854 BFGS: 101 13:15:20 -143.784474 1.362830 BFGS: 102 13:15:20 -143.882259 1.405834 BFGS: 103 13:15:20 -143.983226 1.450798 BFGS: 104 13:15:21 -144.087111 1.494764 BFGS: 105 13:15:21 -144.194280 1.539320 BFGS: 106 13:15:22 -144.304683 1.585747 BFGS: 107 13:15:22 -144.418117 1.631308 BFGS: 108 13:15:22 -144.535056 1.677519 BFGS: 109 13:15:23 -144.655398 1.724268 BFGS: 110 13:15:23 -144.779256 1.771642 BFGS: 111 13:15:23 -144.906761 1.819692 BFGS: 112 13:15:23 -145.038062 1.868466 BFGS: 113 13:15:23 -145.173339 1.918016 BFGS: 114 13:15:23 -145.312806 1.968402 BFGS: 115 13:15:24 -145.456720 2.019694 BFGS: 116 13:15:24 -145.605397 2.071977 BFGS: 117 13:15:24 -145.759252 2.126775 BFGS: 118 13:15:25 -145.918586 2.181457 BFGS: 119 13:15:25 -146.084325 2.237503 BFGS: 120 13:15:26 -146.257126 2.295042 BFGS: 121 13:15:26 -146.438070 2.354375 BFGS: 122 13:15:26 -146.628620 2.415853 BFGS: 123 13:15:27 -146.830809 2.479933 BFGS: 124 13:15:27 -147.047547 2.547245 BFGS: 125 13:15:27 -147.283130 2.618674 BFGS: 126 13:15:27 -147.544104 2.695501 BFGS: 127 13:15:27 -147.840785 2.779592 BFGS: 128 13:15:27 -148.189961 2.875810 BFGS: 129 13:15:27 -148.620356 2.985774 BFGS: 130 13:15:27 -149.176091 3.111391 BFGS: 131 13:15:27 -149.927220 3.258586 BFGS: 132 13:15:27 -150.982585 3.428208 BFGS: 133 13:15:27 -152.231431 3.586202 BFGS: 134 13:15:27 -153.594987 4.047260 BFGS: 135 13:15:27 -155.050084 4.523963 BFGS: 136 13:15:27 -156.559207 4.880349 BFGS: 137 13:15:27 -157.510435 5.014265 BFGS: 138 13:15:27 -158.400960 5.078689 BFGS: 139 13:15:27 -159.233822 5.080734 BFGS: 140 13:15:27 -160.025590 5.026701 BFGS: 141 13:15:27 -160.794757 4.919240 BFGS: 142 13:15:27 -161.557843 4.757792 BFGS: 143 13:15:27 -162.329217 4.539811 BFGS: 144 13:15:27 -163.121056 4.262237 BFGS: 145 13:15:28 -163.944004 3.961562 BFGS: 146 13:15:28 -164.808731 3.869331 BFGS: 147 13:15:28 -165.720406 3.708026 BFGS: 148 13:15:28 -166.548132 3.545493 BFGS: 149 13:15:28 -167.252568 3.387557 BFGS: 150 13:15:28 -167.866737 3.239149 BFGS: 151 13:15:28 -168.414034 3.102807 BFGS: 152 13:15:28 -168.912259 3.066905 BFGS: 153 13:15:28 -169.374635 3.110472 BFGS: 154 13:15:28 -169.810951 3.143403 BFGS: 155 13:15:28 -170.228583 3.168342 BFGS: 156 13:15:28 -170.632766 3.185759 BFGS: 157 13:15:28 -171.027824 3.197728 BFGS: 158 13:15:28 -171.416960 3.205431 BFGS: 159 13:15:28 -171.802671 3.209870 BFGS: 160 13:15:29 -172.186958 3.211672 BFGS: 161 13:15:29 -172.571309 3.211677 BFGS: 162 13:15:29 -172.956696 3.210541 BFGS: 163 13:15:29 -173.343252 3.208932 BFGS: 164 13:15:29 -173.906015 3.177413 BFGS: 165 13:15:29 -174.508183 3.153616 BFGS: 166 13:15:29 -175.185742 3.135383 BFGS: 167 13:15:29 -175.948886 3.124582 BFGS: 168 13:15:29 -176.812429 3.123146 BFGS: 169 13:15:29 -177.791966 3.208399 BFGS: 170 13:15:29 -178.902723 3.368688 BFGS: 171 13:15:29 -180.162390 3.530077 BFGS: 172 13:15:29 -181.589026 3.691981 BFGS: 173 13:15:30 -183.200033 3.855279 BFGS: 174 13:15:30 -185.010742 4.013486 BFGS: 175 13:15:30 -186.994007 4.354942 BFGS: 176 13:15:30 -189.046734 4.720260 BFGS: 177 13:15:30 -191.162404 5.039731 BFGS: 178 13:15:30 -193.332433 5.311266 BFGS: 179 13:15:30 -195.552731 5.532446 BFGS: 180 13:15:30 -197.818134 5.700938 BFGS: 181 13:15:30 -200.123081 5.801885 BFGS: 182 13:15:30 -202.462863 5.823440 BFGS: 183 13:15:30 -204.841715 5.744463 BFGS: 184 13:15:30 -207.293228 5.538665 BFGS: 185 13:15:30 -209.547517 5.232970 BFGS: 186 13:15:30 -211.620212 5.380478 BFGS: 187 13:15:30 -213.167453 5.491125 BFGS: 188 13:15:30 -214.549592 5.589619 BFGS: 189 13:15:31 -215.750572 5.672487 BFGS: 190 13:15:31 -216.864918 5.746330 BFGS: 191 13:15:31 -217.863029 5.808548 BFGS: 192 13:15:31 -218.822375 5.865900 BFGS: 193 13:15:31 -219.690124 5.914178 BFGS: 194 13:15:31 -220.556861 5.960571 BFGS: 195 13:15:31 -221.334065 5.999881 BFGS: 196 13:15:31 -222.143320 6.040476 BFGS: 197 13:15:31 -222.867822 6.075064 BFGS: 198 13:15:31 -223.627986 6.111942 BFGS: 199 13:15:31 -224.335058 6.145386 BFGS: 200 13:15:31 -225.060033 6.180433 BFGS: 201 13:15:31 -225.762526 6.214411 BFGS: 202 13:15:31 -226.474878 6.250612 BFGS: 203 13:15:31 -227.175155 6.285396 BFGS: 204 13:15:32 -227.888840 6.322059 BFGS: 205 13:15:32 -228.607646 6.360336 BFGS: 206 13:15:32 -229.342857 6.400771 BFGS: 207 13:15:32 -230.094082 6.443903 BFGS: 208 13:15:32 -230.871195 6.490353 BFGS: 209 13:15:32 -231.678313 6.540925 BFGS: 210 13:15:33 -232.528428 6.597033 BFGS: 211 13:15:33 -233.432966 6.660025 BFGS: 212 13:15:33 -234.414366 6.731242 BFGS: 213 13:15:33 -235.493839 6.813606 BFGS: 214 13:15:33 -236.695641 6.907804 BFGS: 215 13:15:33 -238.065646 7.014061 BFGS: 216 13:15:34 -239.559941 7.119935 BFGS: 217 13:15:34 -241.129919 7.212024 BFGS: 218 13:15:34 -242.655084 7.280979 BFGS: 219 13:15:34 -244.149144 7.319135 BFGS: 220 13:15:35 -245.528280 7.329896 BFGS: 221 13:15:35 -246.882217 7.316171 BFGS: 222 13:15:35 -248.097925 7.282172 BFGS: 223 13:15:35 -249.334728 7.228202 BFGS: 224 13:15:35 -250.397769 7.161693 BFGS: 225 13:15:35 -251.534498 7.078138 BFGS: 226 13:15:35 -252.468409 6.991315 BFGS: 227 13:15:35 -253.488684 6.888284 BFGS: 228 13:15:35 -254.344242 6.786475 BFGS: 229 13:15:35 -255.233549 6.678000 BFGS: 230 13:15:35 -256.027249 6.569354 BFGS: 231 13:15:35 -256.816280 6.456460 BFGS: 232 13:15:35 -257.552055 6.346675 BFGS: 233 13:15:36 -258.269015 6.237280 BFGS: 234 13:15:36 -258.951235 6.129371 BFGS: 235 13:15:36 -259.611885 6.024104 BFGS: 236 13:15:36 -260.245983 5.927668 BFGS: 237 13:15:36 -260.861467 5.833697 BFGS: 238 13:15:36 -261.452340 5.740978 BFGS: 239 13:15:36 -262.020056 5.649012 BFGS: 240 13:15:36 -262.568428 5.566825 BFGS: 241 13:15:36 -263.094924 5.482637 BFGS: 242 13:15:36 -263.605648 5.402237 BFGS: 243 13:15:36 -264.096259 5.329599 BFGS: 244 13:15:36 -264.571438 5.256675 BFGS: 245 13:15:36 -265.027505 5.187327 BFGS: 246 13:15:36 -265.470454 5.121075 BFGS: 247 13:15:36 -265.898395 5.057874 BFGS: 248 13:15:36 -266.315335 4.996954 BFGS: 249 13:15:36 -266.721057 4.938073 BFGS: 250 13:15:36 -267.119306 4.880707 BFGS: 251 13:15:37 -267.510075 4.824472 BFGS: 252 13:15:37 -267.896327 4.768874 BFGS: 253 13:15:37 -268.278012 4.713554 BFGS: 254 13:15:37 -268.657738 4.661971 BFGS: 255 13:15:37 -269.035307 4.606032 BFGS: 256 13:15:37 -269.411366 4.548926 BFGS: 257 13:15:38 -269.788040 4.490223 BFGS: 258 13:15:38 -270.164919 4.429500 BFGS: 259 13:15:38 -270.543560 4.366122 BFGS: 260 13:15:38 -270.923584 4.303463 BFGS: 261 13:15:39 -271.304596 4.233241 BFGS: 262 13:15:39 -271.688492 4.158231 BFGS: 263 13:15:39 -272.074140 4.077973 BFGS: 264 13:15:39 -272.462060 3.991179 BFGS: 265 13:15:40 -272.850375 3.896419 BFGS: 266 13:15:40 -273.240648 3.792649 BFGS: 267 13:15:40 -273.630976 3.679760 BFGS: 268 13:15:40 -274.022439 3.553681 BFGS: 269 13:15:40 -274.413441 3.415319 BFGS: 270 13:15:40 -274.803088 3.262239 BFGS: 271 13:15:40 -275.194742 3.092763 BFGS: 272 13:15:40 -275.593056 2.907597 BFGS: 273 13:15:40 -276.008148 2.694276 BFGS: 274 13:15:40 -276.439511 2.458567 BFGS: 275 13:15:40 -276.883264 2.203846 BFGS: 276 13:15:40 -277.333870 1.934274 BFGS: 277 13:15:40 -277.809327 2.346351 BFGS: 278 13:15:40 -278.324249 2.971414 BFGS: 279 13:15:40 -278.886277 3.636319 BFGS: 280 13:15:40 -279.499116 4.325108 BFGS: 281 13:15:40 -280.162644 5.008015 BFGS: 282 13:15:40 -280.873564 5.669707 BFGS: 283 13:15:40 -281.622323 6.289674 BFGS: 284 13:15:40 -282.396213 6.835149 BFGS: 285 13:15:40 -283.178350 7.299875 BFGS: 286 13:15:40 -283.956894 7.651609 BFGS: 287 13:15:40 -284.702610 7.869765 BFGS: 288 13:15:41 -285.389730 7.946194 BFGS: 289 13:15:41 -286.024913 7.894071 BFGS: 290 13:15:41 -286.612905 7.735585 BFGS: 291 13:15:41 -287.164171 7.503626 BFGS: 292 13:15:41 -287.690404 7.209678 BFGS: 293 13:15:41 -288.204608 6.877060 BFGS: 294 13:15:41 -288.728284 6.513295 BFGS: 295 13:15:42 -289.278297 6.120688 BFGS: 296 13:15:42 -289.870993 5.695790 BFGS: 297 13:15:42 -290.515077 5.235296 BFGS: 298 13:15:42 -291.213833 5.250502 BFGS: 299 13:15:42 -291.905543 5.353926 BFGS: 300 13:15:42 -292.553600 5.415412 BFGS: 301 13:15:42 -293.179645 5.438656 BFGS: 302 13:15:42 -293.788230 5.425102 BFGS: 303 13:15:42 -294.390075 5.371926 BFGS: 304 13:15:42 -294.981750 5.279572 BFGS: 305 13:15:42 -295.563018 5.167855 BFGS: 306 13:15:42 -296.157060 5.354114 BFGS: 307 13:15:42 -296.728770 5.522455 BFGS: 308 13:15:43 -297.322537 5.677760 BFGS: 309 13:15:43 -297.879787 5.801547 BFGS: 310 13:15:43 -298.492248 5.904069 BFGS: 311 13:15:43 -299.027092 5.964012 BFGS: 312 13:15:43 -299.698064 5.993443 BFGS: 313 13:15:43 -300.201010 5.987044 BFGS: 314 13:15:43 -300.936923 5.920709 BFGS: 315 13:15:43 -301.433617 5.847396 BFGS: 316 13:15:43 -302.117563 5.691093 BFGS: 317 13:15:43 -302.653481 5.533394 BFGS: 318 13:15:43 -303.272911 5.298551 BFGS: 319 13:15:43 -303.813143 5.051965 BFGS: 320 13:15:43 -304.375443 4.736339 BFGS: 321 13:15:44 -304.879075 4.397603 BFGS: 322 13:15:44 -305.363746 4.010609 BFGS: 323 13:15:44 -305.795245 3.579238 BFGS: 324 13:15:44 -306.174610 3.102143 BFGS: 325 13:15:44 -306.496725 2.581823 BFGS: 326 13:15:44 -306.758572 2.529365 BFGS: 327 13:15:44 -306.956591 2.861829 BFGS: 328 13:15:44 -307.085449 3.099433 BFGS: 329 13:15:44 -307.195407 3.168027 BFGS: 330 13:15:44 -307.309260 3.111345 BFGS: 331 13:15:44 -307.360727 2.937660 BFGS: 332 13:15:44 -307.401811 2.810221 BFGS: 333 13:15:44 -307.444495 2.667528 BFGS: 334 13:15:44 -307.490631 2.638740 BFGS: 335 13:15:44 -307.543321 2.665654 BFGS: 336 13:15:44 -307.594072 2.727691 BFGS: 337 13:15:44 -307.645478 2.805307 BFGS: 338 13:15:44 -307.692355 2.876623 BFGS: 339 13:15:44 -307.738821 2.982450 BFGS: 340 13:15:44 -307.784499 3.070459 BFGS: 341 13:15:44 -307.828154 3.148927 BFGS: 342 13:15:44 -307.876403 3.222872 BFGS: 343 13:15:44 -307.924648 3.285657 BFGS: 344 13:15:45 -307.973516 3.345857 BFGS: 345 13:15:45 -308.024537 3.407288 BFGS: 346 13:15:45 -308.076981 3.468236 BFGS: 347 13:15:45 -308.129884 3.588632 BFGS: 348 13:15:45 -308.183830 3.711658 BFGS: 349 13:15:45 -308.241248 3.833536 BFGS: 350 13:15:45 -308.298482 3.954231 BFGS: 351 13:15:45 -308.356093 4.073418 BFGS: 352 13:15:45 -308.413881 4.192701 BFGS: 353 13:15:45 -308.471721 4.312586 BFGS: 354 13:15:45 -308.529233 4.435241 BFGS: 355 13:15:45 -308.585637 4.561570 BFGS: 356 13:15:45 -308.639270 4.694406 BFGS: 357 13:15:45 -308.691023 4.840529 BFGS: 358 13:15:45 -308.736717 5.022383 BFGS: 359 13:15:45 -308.773131 5.290847 BFGS: 360 13:15:45 -308.788136 5.423875 BFGS: 361 13:15:45 -308.813221 5.718833 BFGS: 362 13:15:45 -308.826418 5.880415 BFGS: 363 13:15:45 -308.844031 6.036049 BFGS: 364 13:15:45 -308.852387 6.072372 BFGS: 365 13:15:45 -308.861283 6.018190 BFGS: 366 13:15:45 -308.869416 6.029040 BFGS: 367 13:15:45 -308.878060 5.974237 BFGS: 368 13:15:46 -308.885791 6.019135 BFGS: 369 13:15:46 -308.894589 6.015434 BFGS: 370 13:15:46 -308.906653 6.021941 BFGS: 371 13:15:46 -308.933135 6.006229 BFGS: 372 13:15:46 -308.988312 5.923675 BFGS: 373 13:15:46 -309.086290 5.817065 BFGS: 374 13:15:46 -309.228902 6.002551 BFGS: 375 13:15:46 -309.407802 6.331384 BFGS: 376 13:15:46 -309.620196 6.661083 BFGS: 377 13:15:46 -309.860755 6.999719 BFGS: 378 13:15:46 -310.127757 7.339880 BFGS: 379 13:15:46 -310.421421 7.687606 BFGS: 380 13:15:46 -310.739055 8.040639 BFGS: 381 13:15:46 -311.079887 8.399350 BFGS: 382 13:15:46 -311.442355 8.758248 BFGS: 383 13:15:46 -311.824684 9.117552 BFGS: 384 13:15:46 -312.227242 9.476362 BFGS: 385 13:15:46 -312.646433 9.830840 BFGS: 386 13:15:46 -313.081689 10.179738 BFGS: 387 13:15:46 -313.532439 10.532862 BFGS: 388 13:15:46 -314.004279 10.867143 BFGS: 389 13:15:46 -314.480760 11.189992 BFGS: 390 13:15:46 -314.980055 11.505976 BFGS: 391 13:15:47 -315.481937 11.808679 BFGS: 392 13:15:47 -315.988364 12.089031 BFGS: 393 13:15:47 -316.505156 12.369187 BFGS: 394 13:15:47 -317.052423 12.619542 BFGS: 395 13:15:47 -317.561807 12.820486 BFGS: 396 13:15:47 -318.112302 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2066 13:17:48 -388.621851 1.935225 BFGS: 2067 13:17:48 -388.622622 1.930520 BFGS: 2068 13:17:48 -388.623372 1.924266 BFGS: 2069 13:17:48 -388.624201 1.915381 BFGS: 2070 13:17:48 -388.625321 1.901400 BFGS: 2071 13:17:48 -388.627284 1.874563 BFGS: 2072 13:17:48 -388.630607 1.827787 BFGS: 2073 13:17:48 -388.633818 1.789805 BFGS: 2074 13:17:48 -388.635785 1.771861 BFGS: 2075 13:17:48 -388.637386 1.760046 BFGS: 2076 13:17:48 -388.638772 1.750978 BFGS: 2077 13:17:48 -388.639993 1.743321 BFGS: 2078 13:17:48 -388.641075 1.736461 BFGS: 2079 13:17:48 -388.642034 1.730098 BFGS: 2080 13:17:48 -388.642887 1.724088 BFGS: 2081 13:17:48 -388.643652 1.718367 BFGS: 2082 13:17:48 -388.644353 1.712925 BFGS: 2083 13:17:48 -388.645020 1.707799 BFGS: 2084 13:17:48 -388.645704 1.703104 BFGS: 2085 13:17:48 -388.646499 1.699146 BFGS: 2086 13:17:48 -388.647556 1.697440 BFGS: 2087 13:17:48 -388.648626 1.701670 BFGS: 2088 13:17:48 -388.649663 1.710530 BFGS: 2089 13:17:48 -388.650310 1.718213 BFGS: 2090 13:17:49 -388.650860 1.725499 BFGS: 2091 13:17:49 -388.651422 1.732516 BFGS: 2092 13:17:49 -388.652112 1.739244 BFGS: 2093 13:17:49 -388.653058 1.745589 BFGS: 2094 13:17:49 -388.654385 1.751438 BFGS: 2095 13:17:49 -388.656205 1.756687 BFGS: 2096 13:17:49 -388.658620 1.761237 BFGS: 2097 13:17:49 -388.661725 1.764996 BFGS: 2098 13:17:49 -388.665613 1.767869 BFGS: 2099 13:17:49 -388.670376 1.769761 BFGS: 2100 13:17:49 -388.676111 1.770563 BFGS: 2101 13:17:49 -388.682922 1.770152 BFGS: 2102 13:17:49 -388.690926 1.768388 BFGS: 2103 13:17:49 -388.700255 1.765098 BFGS: 2104 13:17:49 -388.711072 1.760077 BFGS: 2105 13:17:49 -388.723371 1.752965 BFGS: 2106 13:17:49 -388.737554 1.743818 BFGS: 2107 13:17:49 -388.753890 1.731966 BFGS: 2108 13:17:49 -388.772737 1.716830 BFGS: 2109 13:17:49 -388.794536 1.697659 BFGS: 2110 13:17:49 -388.819801 1.673456 BFGS: 2111 13:17:49 -388.849373 1.642627 BFGS: 2112 13:17:49 -388.884530 1.602569 BFGS: 2113 13:17:50 -388.927428 1.548511 BFGS: 2114 13:17:50 -388.982317 1.469934 BFGS: 2115 13:17:50 -389.060433 1.333335 BFGS: 2116 13:17:50 -389.188498 1.320681 BFGS: 2117 13:17:50 -389.196336 1.329494 BFGS: 2118 13:17:50 -389.203578 1.331716 BFGS: 2119 13:17:50 -389.210528 1.332440 BFGS: 2120 13:17:50 -389.217237 1.332445 BFGS: 2121 13:17:50 -389.223718 1.332162 BFGS: 2122 13:17:50 -389.229979 1.331675 BFGS: 2123 13:17:50 -389.236020 1.331046 BFGS: 2124 13:17:50 -389.241844 1.330295 BFGS: 2125 13:17:50 -389.247451 1.329439 BFGS: 2126 13:17:50 -389.252840 1.328488 BFGS: 2127 13:17:50 -389.258012 1.327451 BFGS: 2128 13:17:50 -389.262965 1.326335 BFGS: 2129 13:17:50 -389.267700 1.325147 BFGS: 2130 13:17:50 -389.272214 1.323892 BFGS: 2131 13:17:50 -389.276507 1.322575 BFGS: 2132 13:17:50 -389.280578 1.321198 BFGS: 2133 13:17:50 -389.284426 1.319766 BFGS: 2134 13:17:50 -389.288051 1.318279 BFGS: 2135 13:17:50 -389.291450 1.316740 BFGS: 2136 13:17:50 -389.294630 1.315148 BFGS: 2137 13:17:51 -389.297580 1.313509 BFGS: 2138 13:17:51 -389.300308 1.311727 BFGS: 2139 13:17:51 -389.302811 1.309937 BFGS: 2140 13:17:51 -389.305087 1.308089 BFGS: 2141 13:17:51 -389.307138 1.306191 BFGS: 2142 13:17:51 -389.308963 1.304233 BFGS: 2143 13:17:51 -389.310565 1.302207 BFGS: 2144 13:17:51 -389.311946 1.300025 BFGS: 2145 13:17:51 -389.313107 1.297868 BFGS: 2146 13:17:51 -389.314057 1.295566 BFGS: 2147 13:17:51 -389.314801 1.293182 BFGS: 2148 13:17:51 -389.315351 1.290576 BFGS: 2149 13:17:51 -389.315731 1.287737 BFGS: 2150 13:17:51 -389.315955 1.285055 BFGS: 2151 13:17:51 -389.316067 1.283310 BFGS: 2152 13:17:51 -389.316180 1.281398 BFGS: 2153 13:17:51 -389.316320 1.279566 BFGS: 2154 13:17:51 -389.316521 1.277696 BFGS: 2155 13:17:51 -389.316653 1.277487 BFGS: 2156 13:17:51 -389.316705 1.278431 BFGS: 2157 13:17:51 -389.316725 1.279353 BFGS: 2158 13:17:51 -389.316736 1.280465 BFGS: 2159 13:17:51 -389.316741 1.281209 BFGS: 2160 13:17:52 -389.316747 1.282651 BFGS: 2161 13:17:52 -389.316749 1.283401 BFGS: 2162 13:17:52 -389.316751 1.284039 BFGS: 2163 13:17:52 -389.316752 1.284314 BFGS: 2164 13:17:52 -389.316753 1.284620 BFGS: 2165 13:17:52 -389.316753 1.284822 BFGS: 2166 13:17:52 -389.316753 1.285043 BFGS: 2167 13:17:52 -389.316754 1.285147 BFGS: 2168 13:17:52 -389.316754 1.285266 BFGS: 2169 13:17:52 -389.316754 1.285293 BFGS: 2170 13:17:52 -389.316754 1.285384 BFGS: 2171 13:17:52 -389.316754 1.285417 BFGS: 2172 13:17:52 -389.316754 1.285493 BFGS: 2173 13:17:52 -389.316754 1.285571 BFGS: 2174 13:17:52 -389.316754 1.285715 BFGS: 2175 13:17:52 -389.316754 1.285941 BFGS: 2176 13:17:52 -389.316755 1.286326 BFGS: 2177 13:17:52 -389.316757 1.286963 BFGS: 2178 13:17:52 -389.316762 1.288021 BFGS: 2179 13:17:52 -389.316776 1.289760 BFGS: 2180 13:17:52 -389.316812 1.292593 BFGS: 2181 13:17:52 -389.316905 1.297149 BFGS: 2182 13:17:52 -389.317150 1.304339 BFGS: 2183 13:17:53 -389.317789 1.315337 BFGS: 2184 13:17:53 -389.319458 1.331217 BFGS: 2185 13:17:53 -389.323715 1.350979 BFGS: 2186 13:17:53 -389.331199 1.361896 BFGS: 2187 13:17:53 -389.343716 1.360201 BFGS: 2188 13:17:53 -389.362943 1.341264 BFGS: 2189 13:17:53 -389.390888 1.298276 BFGS: 2190 13:17:53 -389.430350 1.219224 BFGS: 2191 13:17:53 -389.484611 1.081953 BFGS: 2192 13:17:53 -389.562011 0.815032 BFGS: 2193 13:17:53 -389.650365 0.543029 BFGS: 2194 13:17:53 -389.663415 0.439871 BFGS: 2195 13:17:53 -389.673328 0.347782 BFGS: 2196 13:17:53 -389.680631 0.264491 BFGS: 2197 13:17:53 -389.685871 0.186293 BFGS: 2198 13:17:53 -389.689267 0.111655 BFGS: 2199 13:17:53 -389.690986 0.039924 BFGS: 2200 13:17:53 -389.691258 0.001568 BFGS: 2201 13:17:53 -389.691259 0.000960 BFGS: 2202 13:17:53 -389.691259 0.000517 BFGS: 2203 13:17:53 -389.691259 0.000189 BFGS: 2204 13:17:53 -389.691259 0.000046 BFGS: 2205 13:17:53 -389.691259 0.000011 BFGS: 2206 13:17:54 -389.691259 0.000004 BFGS: 2207 13:17:54 -389.691259 0.000002 BFGS: 2208 13:17:54 -389.691259 0.000000 BFGS: 2209 13:17:54 -389.691259 0.000000 BFGS: 2210 13:17:54 -389.691259 0.000000 BFGS: 2211 13:17:54 -389.691259 0.000000 Minimization converged after 2211 steps. Maximum force component: 1.0381750138699966e-08 eV/Angstrom Maximum stress component: 3.203241913301239e-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. 0.87449399] [0.66666667 0.33333333 0.20782732] [0.33333333 0.66666667 0.54116066] [1. 1. 0.22375615] [0.66666667 0.33333333 0.55708948] [0.33333333 0.66666667 0.89042282] [1. 1. 0.52832843] [0.66666667 0.33333333 0.86166176] [0.33333333 0.66666667 0.1949951 ] [1. 1. 0.10433368] [0.66666667 0.33333333 0.43766701] [0.33333333 0.66666667 0.77100035] [1. 1. 0.41643409] [0.66666667 0.33333333 0.74976743] [0.33333333 0.66666667 0.08310076] [1. 1. 0.98929134] [0.66666667 0.33333333 0.32262467] [0.33333333 0.66666667 0.65595801] [1. 1. 0.64064901] [0.66666667 0.33333333 0.97398235] [0.33333333 0.66666667 0.30731568] [1. 1. 0.93198823] [0.66666667 0.33333333 0.26532156] [0.33333333 0.66666667 0.5986549 ] [1. 1. 0.28598472] [0.66666667 0.33333333 0.61931805] [0.33333333 0.66666667 0.95265138] [1. 1. 0.58317998] [0.66666667 0.33333333 0.91651331] [0.33333333 0.66666667 0.24984665] [1. 1. 0.16643732] [0.66666667 0.33333333 0.49977065] [0.33333333 0.66666667 0.83310398] [1. 1. 0.47188198] [0.66666667 0.33333333 0.80521531] [0.33333333 0.66666667 0.13854864] [1. 1. 0.04557888] [0.66666667 0.33333333 0.37891221] [0.33333333 0.66666667 0.71224554] [0. 1. 0.73123262] [0.66666667 0.33333333 0.06456595] [0.33333333 0.66666667 0.39789928]] cellpar = Cell([[3.4146978155092764, -4.8882387002479534e-17, -2.6916598220482668e-15], [-1.7073489077546382, 2.9572150544783042, -1.1247748286149653e-14], [-4.9232115464590555e-14, -2.754718814259505e-13, 37.60325203689314]]) forces = [[-3.66736932e-24 -2.05154687e-23 2.80053375e-09] [-3.66735974e-24 -2.05154687e-23 2.80053375e-09] [-3.66733101e-24 -2.05154687e-23 2.80053375e-09] [ 5.78876562e-24 3.23908445e-23 -4.42148974e-09] [ 5.78872222e-24 3.23908445e-23 -4.42148974e-09] [ 5.78876562e-24 3.23908445e-23 -4.42148974e-09] [-5.01017349e-24 -2.80307202e-23 3.82636592e-09] [-5.00998194e-24 -2.80308529e-23 3.82636592e-09] [-5.01017349e-24 -2.80307202e-23 3.82636592e-09] [ 7.07478104e-24 3.95855195e-23 -5.40362507e-09] [ 7.07478104e-24 3.95855195e-23 -5.40362507e-09] [ 7.07478104e-24 3.95855195e-23 -5.40362507e-09] [-1.08774086e-23 -6.08616689e-23 8.30793656e-09] [-1.08775043e-23 -6.08617021e-23 8.30793656e-09] [-1.08774469e-23 -6.08617021e-23 8.30793656e-09] [-7.66698323e-24 -4.29015187e-23 5.85623886e-09] [-7.66702154e-24 -4.29014524e-23 5.85623886e-09] [-7.66694492e-24 -4.29015187e-23 5.85623886e-09] [-8.20132774e-25 -4.58894598e-24 6.26413452e-10] [-8.20094464e-25 -4.58894598e-24 6.26413452e-10] [-8.20286017e-25 -4.58881327e-24 6.26413452e-10] [-1.10168543e-24 -6.16433716e-24 8.41462013e-10] [-1.10167705e-24 -6.16433716e-24 8.41462013e-10] [-1.10170459e-24 -6.16433716e-24 8.41462013e-10] [-1.01143330e-24 -5.65884806e-24 7.72469350e-10] [-1.01143330e-24 -5.65884806e-24 7.72469350e-10] [-1.01139499e-24 -5.65884806e-24 7.72469350e-10] [ 1.35923032e-23 7.60540668e-23 -1.03817501e-08] [ 1.35923032e-23 7.60540668e-23 -1.03817501e-08] [ 1.35923223e-23 7.60540668e-23 -1.03817501e-08] [-7.08207359e-24 -3.96269799e-23 5.40927555e-09] [-7.08208197e-24 -3.96270048e-23 5.40927555e-09] [-7.08209274e-24 -3.96269799e-23 5.40927555e-09] [ 1.51192366e-24 8.45997661e-24 -1.15482514e-09] [ 1.51192785e-24 8.45997246e-24 -1.15482514e-09] [ 1.51193743e-24 8.45997246e-24 -1.15482514e-09] [ 1.02181300e-23 5.71741067e-23 -7.80454373e-09] [ 1.02181180e-23 5.71741067e-23 -7.80454373e-09] [ 1.02181109e-23 5.71741067e-23 -7.80454373e-09] [-9.50040526e-25 -5.31501124e-24 7.25533950e-10] [-9.50040526e-25 -5.31501124e-24 7.25533950e-10] [-9.50097992e-25 -5.31494488e-24 7.25533950e-10]] stress = [-3.20324191e-10 -3.20324191e-10 2.49676848e-10 -1.16048678e-24 -4.35365828e-25 -6.50497345e-26] energy per atom = -9.278363311082774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0