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 16:00:17 -122.280185 3.2753 BFGS: 1 16:00:17 -122.723021 3.2577 BFGS: 2 16:00:18 -123.194817 3.2395 BFGS: 3 16:00:18 -123.664939 3.2216 BFGS: 4 16:00:18 -124.133193 3.2039 BFGS: 5 16:00:18 -124.599389 3.1860 BFGS: 6 16:00:18 -125.063340 3.1679 BFGS: 7 16:00:18 -125.524871 3.1493 BFGS: 8 16:00:18 -125.983813 3.1302 BFGS: 9 16:00:18 -126.440002 3.1104 BFGS: 10 16:00:18 -126.893282 3.0899 BFGS: 11 16:00:18 -127.343499 3.0686 BFGS: 12 16:00:19 -127.791019 3.0465 BFGS: 13 16:00:19 -128.238242 3.0235 BFGS: 14 16:00:19 -128.682165 3.0069 BFGS: 15 16:00:19 -129.122535 2.9858 BFGS: 16 16:00:19 -129.558887 2.9598 BFGS: 17 16:00:19 -129.991409 2.9371 BFGS: 18 16:00:19 -130.419762 2.9104 BFGS: 19 16:00:19 -130.843751 2.8817 BFGS: 20 16:00:19 -131.263261 2.8518 BFGS: 21 16:00:19 -131.678138 2.8207 BFGS: 22 16:00:19 -132.088217 2.7883 BFGS: 23 16:00:19 -132.493328 2.7548 BFGS: 24 16:00:19 -132.893293 2.7200 BFGS: 25 16:00:19 -133.287929 2.6839 BFGS: 26 16:00:19 -133.677047 2.6466 BFGS: 27 16:00:19 -134.060457 2.6079 BFGS: 28 16:00:19 -134.437960 2.5679 BFGS: 29 16:00:19 -134.809354 2.5266 BFGS: 30 16:00:19 -135.174435 2.4839 BFGS: 31 16:00:19 -135.532990 2.4397 BFGS: 32 16:00:19 -135.884810 2.3943 BFGS: 33 16:00:19 -136.229720 2.3479 BFGS: 34 16:00:19 -136.567465 2.2993 BFGS: 35 16:00:19 -136.897796 2.2491 BFGS: 36 16:00:19 -137.220478 2.1973 BFGS: 37 16:00:20 -137.535273 2.1439 BFGS: 38 16:00:20 -137.841935 2.0889 BFGS: 39 16:00:20 -138.140216 2.0321 BFGS: 40 16:00:20 -138.429861 1.9737 BFGS: 41 16:00:20 -138.710610 1.9135 BFGS: 42 16:00:20 -138.982199 1.8515 BFGS: 43 16:00:20 -139.244387 1.7885 BFGS: 44 16:00:20 -139.497205 1.7248 BFGS: 45 16:00:20 -139.740272 1.6585 BFGS: 46 16:00:20 -139.973015 1.5890 BFGS: 47 16:00:20 -140.195201 1.5175 BFGS: 48 16:00:20 -140.406537 1.4440 BFGS: 49 16:00:20 -140.606722 1.3685 BFGS: 50 16:00:20 -140.795453 1.2909 BFGS: 51 16:00:20 -140.972422 1.2112 BFGS: 52 16:00:20 -141.137316 1.1293 BFGS: 53 16:00:20 -141.289820 1.0453 BFGS: 54 16:00:20 -141.429617 0.9590 BFGS: 55 16:00:20 -141.556386 0.8706 BFGS: 56 16:00:20 -141.669853 0.7801 BFGS: 57 16:00:20 -141.769708 0.6871 BFGS: 58 16:00:20 -141.855580 0.5920 BFGS: 59 16:00:20 -141.927165 0.4947 BFGS: 60 16:00:20 -141.984169 0.3951 BFGS: 61 16:00:20 -142.026326 0.2936 BFGS: 62 16:00:20 -142.053427 0.1904 BFGS: 63 16:00:21 -142.065395 0.0862 BFGS: 64 16:00:21 -142.066129 0.0552 BFGS: 65 16:00:21 -142.066215 0.0544 BFGS: 66 16:00:21 -142.069410 0.0764 BFGS: 67 16:00:21 -142.072890 0.1158 BFGS: 68 16:00:21 -142.075548 0.1592 BFGS: 69 16:00:21 -142.091251 0.1260 BFGS: 70 16:00:21 -142.107903 0.2114 BFGS: 71 16:00:21 -142.121976 0.2985 BFGS: 72 16:00:21 -142.138902 0.3134 BFGS: 73 16:00:21 -142.152971 0.2963 BFGS: 74 16:00:21 -142.175198 0.3294 BFGS: 75 16:00:21 -142.200169 0.3636 BFGS: 76 16:00:21 -142.227826 0.3994 BFGS: 77 16:00:21 -142.258126 0.4340 BFGS: 78 16:00:21 -142.291161 0.4707 BFGS: 79 16:00:21 -142.326794 0.5055 BFGS: 80 16:00:21 -142.365162 0.5412 BFGS: 81 16:00:21 -142.406167 0.5772 BFGS: 82 16:00:21 -142.449805 0.6136 BFGS: 83 16:00:21 -142.496059 0.6501 BFGS: 84 16:00:21 -142.544950 0.6869 BFGS: 85 16:00:22 -142.596471 0.7242 BFGS: 86 16:00:22 -142.650606 0.7626 BFGS: 87 16:00:22 -142.707297 0.7997 BFGS: 88 16:00:22 -142.766735 0.8376 BFGS: 89 16:00:22 -142.828814 0.8758 BFGS: 90 16:00:22 -142.893539 0.9144 BFGS: 91 16:00:22 -142.960901 0.9535 BFGS: 92 16:00:22 -143.030908 0.9925 BFGS: 93 16:00:22 -143.103673 1.0321 BFGS: 94 16:00:22 -143.179081 1.0720 BFGS: 95 16:00:22 -143.257204 1.1121 BFGS: 96 16:00:22 -143.338094 1.1527 BFGS: 97 16:00:22 -143.421714 1.1937 BFGS: 98 16:00:22 -143.508121 1.2350 BFGS: 99 16:00:22 -143.597372 1.2767 BFGS: 100 16:00:22 -143.689442 1.3189 BFGS: 101 16:00:22 -143.784474 1.3628 BFGS: 102 16:00:22 -143.882259 1.4058 BFGS: 103 16:00:22 -143.983226 1.4508 BFGS: 104 16:00:22 -144.087111 1.4948 BFGS: 105 16:00:23 -144.194280 1.5393 BFGS: 106 16:00:23 -144.304683 1.5857 BFGS: 107 16:00:23 -144.418117 1.6313 BFGS: 108 16:00:23 -144.535056 1.6775 BFGS: 109 16:00:23 -144.655398 1.7243 BFGS: 110 16:00:23 -144.779256 1.7716 BFGS: 111 16:00:23 -144.906761 1.8197 BFGS: 112 16:00:23 -145.038062 1.8685 BFGS: 113 16:00:23 -145.173339 1.9180 BFGS: 114 16:00:23 -145.312806 1.9684 BFGS: 115 16:00:23 -145.456720 2.0197 BFGS: 116 16:00:23 -145.605397 2.0720 BFGS: 117 16:00:23 -145.759252 2.1268 BFGS: 118 16:00:23 -145.918586 2.1815 BFGS: 119 16:00:23 -146.084325 2.2375 BFGS: 120 16:00:23 -146.257126 2.2950 BFGS: 121 16:00:23 -146.438070 2.3544 BFGS: 122 16:00:23 -146.628620 2.4159 BFGS: 123 16:00:23 -146.830809 2.4799 BFGS: 124 16:00:23 -147.047547 2.5472 BFGS: 125 16:00:23 -147.283130 2.6187 BFGS: 126 16:00:23 -147.544104 2.6955 BFGS: 127 16:00:23 -147.840785 2.7796 BFGS: 128 16:00:23 -148.189961 2.8758 BFGS: 129 16:00:24 -148.620356 2.9858 BFGS: 130 16:00:24 -149.176091 3.1114 BFGS: 131 16:00:24 -149.927220 3.2586 BFGS: 132 16:00:24 -150.982585 3.4282 BFGS: 133 16:00:24 -152.231431 3.5862 BFGS: 134 16:00:24 -153.594987 4.0473 BFGS: 135 16:00:24 -155.050084 4.5240 BFGS: 136 16:00:24 -156.559206 4.8803 BFGS: 137 16:00:24 -157.510435 5.0143 BFGS: 138 16:00:24 -158.400960 5.0787 BFGS: 139 16:00:24 -159.233821 5.0807 BFGS: 140 16:00:24 -160.025589 5.0267 BFGS: 141 16:00:24 -160.794756 4.9192 BFGS: 142 16:00:24 -161.557843 4.7578 BFGS: 143 16:00:25 -162.329216 4.5398 BFGS: 144 16:00:25 -163.121056 4.2622 BFGS: 145 16:00:25 -163.944005 3.9616 BFGS: 146 16:00:25 -164.808734 3.8693 BFGS: 147 16:00:25 -165.720410 3.7080 BFGS: 148 16:00:25 -166.548137 3.5455 BFGS: 149 16:00:25 -167.252574 3.3876 BFGS: 150 16:00:25 -167.866743 3.2391 BFGS: 151 16:00:25 -168.414042 3.1028 BFGS: 152 16:00:25 -168.912267 3.0669 BFGS: 153 16:00:25 -169.374643 3.1105 BFGS: 154 16:00:25 -169.810960 3.1434 BFGS: 155 16:00:25 -170.228592 3.1683 BFGS: 156 16:00:25 -170.632775 3.1858 BFGS: 157 16:00:25 -171.027834 3.1977 BFGS: 158 16:00:25 -171.416971 3.2054 BFGS: 159 16:00:26 -171.802682 3.2099 BFGS: 160 16:00:26 -172.186969 3.2117 BFGS: 161 16:00:26 -172.571320 3.2117 BFGS: 162 16:00:26 -172.956708 3.2105 BFGS: 163 16:00:26 -173.343265 3.2089 BFGS: 164 16:00:26 -173.905981 3.1774 BFGS: 165 16:00:26 -174.508143 3.1536 BFGS: 166 16:00:26 -175.185691 3.1354 BFGS: 167 16:00:26 -175.948829 3.1246 BFGS: 168 16:00:26 -176.812376 3.1231 BFGS: 169 16:00:26 -177.791928 3.2084 BFGS: 170 16:00:26 -178.902719 3.3687 BFGS: 171 16:00:26 -180.162444 3.5301 BFGS: 172 16:00:27 -181.589165 3.6920 BFGS: 173 16:00:27 -183.200287 3.8553 BFGS: 174 16:00:27 -185.011140 4.0136 BFGS: 175 16:00:27 -186.994359 4.3551 BFGS: 176 16:00:27 -189.047036 4.7204 BFGS: 177 16:00:27 -191.162655 5.0398 BFGS: 178 16:00:27 -193.332631 5.3113 BFGS: 179 16:00:27 -195.552876 5.5325 BFGS: 180 16:00:27 -197.818226 5.7010 BFGS: 181 16:00:27 -200.123123 5.8019 BFGS: 182 16:00:27 -202.462861 5.8234 BFGS: 183 16:00:27 -204.841681 5.7444 BFGS: 184 16:00:27 -207.293210 5.5385 BFGS: 185 16:00:27 -209.547300 5.2331 BFGS: 186 16:00:27 -211.619610 5.3805 BFGS: 187 16:00:27 -213.167218 5.4912 BFGS: 188 16:00:27 -214.549226 5.5896 BFGS: 189 16:00:27 -215.750322 5.6725 BFGS: 190 16:00:27 -216.864544 5.7463 BFGS: 191 16:00:27 -217.862722 5.8086 BFGS: 192 16:00:27 -218.821904 5.8659 BFGS: 193 16:00:28 -219.689705 5.9142 BFGS: 194 16:00:28 -220.556234 5.9605 BFGS: 195 16:00:28 -221.333444 5.9998 BFGS: 196 16:00:28 -222.142556 6.0404 BFGS: 197 16:00:28 -222.866897 6.0750 BFGS: 198 16:00:28 -223.627025 6.1118 BFGS: 199 16:00:28 -224.333889 6.1452 BFGS: 200 16:00:28 -225.058763 6.1803 BFGS: 201 16:00:28 -225.761066 6.2142 BFGS: 202 16:00:28 -226.473250 6.2504 BFGS: 203 16:00:28 -227.173323 6.2851 BFGS: 204 16:00:28 -227.886784 6.3218 BFGS: 205 16:00:29 -228.605333 6.3600 BFGS: 206 16:00:29 -229.340240 6.4004 BFGS: 207 16:00:29 -230.091112 6.4435 BFGS: 208 16:00:29 -230.867792 6.4899 BFGS: 209 16:00:29 -231.674385 6.5404 BFGS: 210 16:00:29 -232.523828 6.5964 BFGS: 211 16:00:29 -233.427506 6.6593 BFGS: 212 16:00:29 -234.407754 6.7304 BFGS: 213 16:00:29 -235.485732 6.8126 BFGS: 214 16:00:29 -236.685660 6.9066 BFGS: 215 16:00:29 -238.053659 7.0127 BFGS: 216 16:00:29 -239.546614 7.1187 BFGS: 217 16:00:29 -241.116337 7.2110 BFGS: 218 16:00:29 -242.642048 7.2803 BFGS: 219 16:00:29 -244.136592 7.3187 BFGS: 220 16:00:29 -245.516649 7.3298 BFGS: 221 16:00:29 -246.871205 7.3163 BFGS: 222 16:00:29 -248.087878 7.2825 BFGS: 223 16:00:29 -249.324983 7.2287 BFGS: 224 16:00:30 -250.389029 7.1623 BFGS: 225 16:00:30 -251.525854 7.0789 BFGS: 226 16:00:30 -252.460409 6.9921 BFGS: 227 16:00:30 -253.481332 6.8891 BFGS: 228 16:00:30 -254.337050 6.7874 BFGS: 229 16:00:30 -255.227084 6.6789 BFGS: 230 16:00:30 -256.020915 6.5703 BFGS: 231 16:00:30 -256.810391 6.4574 BFGS: 232 16:00:30 -257.546318 6.3476 BFGS: 233 16:00:30 -258.263545 6.2381 BFGS: 234 16:00:30 -258.945909 6.1302 BFGS: 235 16:00:30 -259.606737 6.0249 BFGS: 236 16:00:30 -260.240957 5.9284 BFGS: 237 16:00:30 -260.856577 5.8344 BFGS: 238 16:00:30 -261.447554 5.7416 BFGS: 239 16:00:30 -262.015390 5.6496 BFGS: 240 16:00:30 -262.563868 5.5674 BFGS: 241 16:00:30 -263.090471 5.4831 BFGS: 242 16:00:31 -263.601297 5.4027 BFGS: 243 16:00:31 -264.091999 5.3300 BFGS: 244 16:00:31 -264.567267 5.2570 BFGS: 245 16:00:31 -265.023410 5.1876 BFGS: 246 16:00:31 -265.466426 5.1214 BFGS: 247 16:00:31 -265.894418 5.0581 BFGS: 248 16:00:31 -266.311399 4.9972 BFGS: 249 16:00:31 -266.717146 4.9383 BFGS: 250 16:00:31 -267.115408 4.8809 BFGS: 251 16:00:31 -267.506176 4.8247 BFGS: 252 16:00:31 -267.892417 4.7691 BFGS: 253 16:00:31 -268.274080 4.7137 BFGS: 254 16:00:31 -268.653774 4.6622 BFGS: 255 16:00:31 -269.031306 4.6062 BFGS: 256 16:00:31 -269.407327 4.5491 BFGS: 257 16:00:31 -269.783956 4.4904 BFGS: 258 16:00:31 -270.160790 4.4297 BFGS: 259 16:00:32 -270.539383 4.3664 BFGS: 260 16:00:32 -270.919361 4.3037 BFGS: 261 16:00:32 -271.300329 4.2335 BFGS: 262 16:00:32 -271.684185 4.1586 BFGS: 263 16:00:32 -272.069799 4.0783 BFGS: 264 16:00:32 -272.457695 3.9916 BFGS: 265 16:00:32 -272.846000 3.8969 BFGS: 266 16:00:32 -273.236282 3.7932 BFGS: 267 16:00:32 -273.626635 3.6804 BFGS: 268 16:00:32 -274.018148 3.5544 BFGS: 269 16:00:32 -274.409214 3.4161 BFGS: 270 16:00:32 -274.798939 3.2631 BFGS: 271 16:00:32 -275.190658 3.0937 BFGS: 272 16:00:33 -275.588992 2.9087 BFGS: 273 16:00:33 -276.004011 2.6956 BFGS: 274 16:00:33 -276.435429 2.4600 BFGS: 275 16:00:33 -276.879225 2.2054 BFGS: 276 16:00:33 -277.329855 1.9366 BFGS: 277 16:00:33 -277.805785 2.3386 BFGS: 278 16:00:33 -278.321833 2.9586 BFGS: 279 16:00:33 -278.885469 3.6176 BFGS: 280 16:00:33 -279.500522 4.3008 BFGS: 281 16:00:33 -280.167336 4.9797 BFGS: 282 16:00:33 -280.883094 5.6394 BFGS: 283 16:00:33 -281.638833 6.2596 BFGS: 284 16:00:33 -282.422300 6.8074 BFGS: 285 16:00:33 -283.216503 7.2758 BFGS: 286 16:00:33 -284.009862 7.6325 BFGS: 287 16:00:33 -284.774065 7.8581 BFGS: 288 16:00:33 -285.479269 7.9425 BFGS: 289 16:00:33 -286.133519 7.8979 BFGS: 290 16:00:34 -286.739724 7.7449 BFGS: 291 16:00:34 -287.308825 7.5149 BFGS: 292 16:00:34 -287.851817 7.2190 BFGS: 293 16:00:34 -288.381472 6.8806 BFGS: 294 16:00:34 -288.919008 6.5081 BFGS: 295 16:00:34 -289.481185 6.1052 BFGS: 296 16:00:34 -290.085211 5.6694 BFGS: 297 16:00:34 -290.741175 5.1981 BFGS: 298 16:00:34 -291.454805 5.1677 BFGS: 299 16:00:34 -292.120547 5.2504 BFGS: 300 16:00:34 -292.744831 5.2973 BFGS: 301 16:00:34 -293.346154 5.3125 BFGS: 302 16:00:35 -293.931662 5.2987 BFGS: 303 16:00:35 -294.507556 5.2548 BFGS: 304 16:00:35 -295.071865 5.1823 BFGS: 305 16:00:35 -295.634433 5.0758 BFGS: 306 16:00:35 -296.179431 5.0323 BFGS: 307 16:00:35 -296.744997 5.1732 BFGS: 308 16:00:35 -297.276498 5.2962 BFGS: 309 16:00:35 -297.846860 5.4105 BFGS: 310 16:00:35 -298.355072 5.4974 BFGS: 311 16:00:35 -298.952740 5.5702 BFGS: 312 16:00:35 -299.428223 5.6103 BFGS: 313 16:00:35 -300.063462 5.6209 BFGS: 314 16:00:35 -300.525202 5.6107 BFGS: 315 16:00:35 -301.156095 5.5487 BFGS: 316 16:00:35 -301.649727 5.4770 BFGS: 317 16:00:36 -302.244784 5.3442 BFGS: 318 16:00:36 -302.770833 5.1962 BFGS: 319 16:00:36 -303.341503 4.9891 BFGS: 320 16:00:36 -303.870018 4.7622 BFGS: 321 16:00:36 -304.410407 4.4867 BFGS: 322 16:00:36 -304.914350 4.1716 BFGS: 323 16:00:36 -305.390394 3.8124 BFGS: 324 16:00:36 -305.825653 3.4189 BFGS: 325 16:00:36 -306.215091 2.9851 BFGS: 326 16:00:36 -306.548381 2.5233 BFGS: 327 16:00:36 -306.826754 2.4565 BFGS: 328 16:00:36 -307.047647 2.8394 BFGS: 329 16:00:36 -307.219467 3.2553 BFGS: 330 16:00:36 -307.363935 3.6878 BFGS: 331 16:00:37 -307.510495 4.1869 BFGS: 332 16:00:37 -307.643348 4.6331 BFGS: 333 16:00:37 -307.782652 5.1993 BFGS: 334 16:00:37 -307.903366 5.7505 BFGS: 335 16:00:37 -308.030639 6.3081 BFGS: 336 16:00:37 -308.380956 7.3088 BFGS: 337 16:00:37 -308.901980 8.4596 BFGS: 338 16:00:37 -309.548206 9.5761 BFGS: 339 16:00:37 -310.467623 10.9259 BFGS: 340 16:00:37 -311.733890 12.4098 BFGS: 341 16:00:37 -313.362936 13.8932 BFGS: 342 16:00:37 -315.198534 15.0956 BFGS: 343 16:00:37 -317.033224 15.8695 BFGS: 344 16:00:37 -318.486236 16.0408 BFGS: 345 16:00:37 -320.340273 16.3107 BFGS: 346 16:00:37 -322.056256 15.9098 BFGS: 347 16:00:37 -323.332465 15.5412 BFGS: 348 16:00:37 -324.436865 15.0665 BFGS: 349 16:00:38 -325.429706 14.5936 BFGS: 350 16:00:38 -326.353165 14.0985 BFGS: 351 16:00:38 -327.226717 13.6065 BFGS: 352 16:00:38 -328.062885 13.1131 BFGS: 353 16:00:38 -328.869320 12.6259 BFGS: 354 16:00:38 -329.650833 12.1442 BFGS: 355 16:00:38 -330.410582 11.6707 BFGS: 356 16:00:38 -331.150770 11.2055 BFGS: 357 16:00:38 -331.873560 10.7665 BFGS: 358 16:00:38 -332.579429 10.3144 BFGS: 359 16:00:38 -333.267798 9.8810 BFGS: 360 16:00:38 -333.939230 9.4522 BFGS: 361 16:00:38 -334.593455 9.0367 BFGS: 362 16:00:38 -335.231064 8.6306 BFGS: 363 16:00:38 -335.851373 8.2395 BFGS: 364 16:00:38 -336.456390 7.8679 BFGS: 365 16:00:38 -337.044922 7.4924 BFGS: 366 16:00:38 -337.615589 7.1272 BFGS: 367 16:00:38 -338.168747 6.7743 BFGS: 368 16:00:38 -338.704190 6.4312 BFGS: 369 16:00:39 -339.221863 6.0994 BFGS: 370 16:00:39 -339.721408 5.7782 BFGS: 371 16:00:39 -340.202639 5.4678 BFGS: 372 16:00:39 -340.665116 5.1667 BFGS: 373 16:00:39 -341.108358 4.8764 BFGS: 374 16:00:39 -341.531883 4.5954 BFGS: 375 16:00:39 -341.935046 4.3246 BFGS: 376 16:00:39 -342.317346 4.0630 BFGS: 377 16:00:39 -342.678442 3.8128 BFGS: 378 16:00:39 -343.017754 3.5661 BFGS: 379 16:00:39 -343.334021 3.4338 BFGS: 380 16:00:39 -343.627504 3.3049 BFGS: 381 16:00:39 -343.898260 3.1748 BFGS: 382 16:00:39 -344.145913 3.0466 BFGS: 383 16:00:39 -344.370488 2.9190 BFGS: 384 16:00:39 -344.572321 2.7928 BFGS: 385 16:00:39 -344.752034 2.6673 BFGS: 386 16:00:39 -344.910606 2.5442 BFGS: 387 16:00:39 -345.049306 2.4220 BFGS: 388 16:00:39 -345.168841 2.3010 BFGS: 389 16:00:40 -345.270483 2.1818 BFGS: 390 16:00:40 -345.356005 2.0632 BFGS: 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-388.583340 1.6718 BFGS: 655 16:01:04 -388.809618 1.5986 BFGS: 656 16:01:04 -388.990923 1.5102 BFGS: 657 16:01:04 -389.137219 1.3942 BFGS: 658 16:01:04 -389.245385 1.2487 BFGS: 659 16:01:04 -389.336081 1.0438 BFGS: 660 16:01:05 -389.426165 0.8323 BFGS: 661 16:01:05 -389.563428 0.6398 BFGS: 662 16:01:05 -389.662423 0.2732 BFGS: 663 16:01:05 -389.685492 0.1579 BFGS: 664 16:01:05 -389.689023 0.0875 BFGS: 665 16:01:05 -389.689377 0.0674 BFGS: 666 16:01:05 -389.689616 0.0543 BFGS: 667 16:01:05 -389.689763 0.0505 BFGS: 668 16:01:05 -389.689928 0.0494 BFGS: 669 16:01:06 -389.689995 0.0504 BFGS: 670 16:01:06 -389.690177 0.0510 BFGS: 671 16:01:06 -389.690275 0.0492 BFGS: 672 16:01:06 -389.690581 0.0405 BFGS: 673 16:01:06 -389.690844 0.0369 BFGS: 674 16:01:06 -389.691068 0.0287 BFGS: 675 16:01:06 -389.691177 0.0145 BFGS: 676 16:01:06 -389.691230 0.0080 BFGS: 677 16:01:06 -389.691251 0.0051 BFGS: 678 16:01:07 -389.691258 0.0031 BFGS: 679 16:01:07 -389.691259 0.0010 BFGS: 680 16:01:07 -389.691259 0.0007 BFGS: 681 16:01:07 -389.691259 0.0003 BFGS: 682 16:01:07 -389.691259 0.0001 BFGS: 683 16:01:07 -389.691259 0.0000 BFGS: 684 16:01:07 -389.691259 0.0000 BFGS: 685 16:01:07 -389.691259 0.0000 BFGS: 686 16:01:07 -389.691259 0.0000 BFGS: 687 16:01:08 -389.691259 0.0000 BFGS: 688 16:01:08 -389.691259 0.0000 BFGS: 689 16:01:08 -389.691259 0.0000 BFGS: 690 16:01:08 -389.691259 0.0000 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