element(s): ['S'] AFLOW prototype label: A_mC64_15_8f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['28.2106', '0.32787676', '0.30932699', '88.4553', '0.78778738', '0.76098757', '0.011120134', '0.80831263', '0.58207453', '0.12870855', '0.84551243', '0.43588472', '0.99810019', '0.80504814', '0.24240855', '0.93578285', '0.78160951', '0.13414412', '0.10961882', '0.96731813', '0.68826263', '0.31004419', '0.96807209', '0.82025016', '0.50319356', '0.96723916', '0.68801015', '0.69614528'] 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'] representative atom coordinates = [[0.71221262 0.26098757 0.98887987] [0.69168737 0.08207453 0.87129145] [0.65448757 0.93588472 0.00189981] [0.69495186 0.74240855 0.06421715] [0.71839049 0.63414412 0.89038118] [0.53268187 0.18826263 0.68995581] [0.53192791 0.32025016 0.49680644] [0.53276084 0.18801015 0.30385472]] spacegroup = 15 cell = [[28.2106, 0, 0], [0, 9.2496, 0], [0.23523343009795, 0, 8.7231288494074]] ========================================= Step Time Energy fmax BFGS: 0 16:22:09 -340.493961 36.4693 BFGS: 1 16:22:09 -359.315773 12.8955 BFGS: 2 16:22:09 -367.785429 9.7483 BFGS: 3 16:22:09 -373.886837 8.2990 BFGS: 4 16:22:09 -380.024756 8.3096 BFGS: 5 16:22:10 -386.434767 8.7640 BFGS: 6 16:22:10 -392.933216 8.9844 BFGS: 7 16:22:10 -398.947697 7.8753 BFGS: 8 16:22:10 -403.428215 5.9166 BFGS: 9 16:22:10 -405.481578 6.0660 BFGS: 10 16:22:10 -407.442421 6.1723 BFGS: 11 16:22:10 -409.437946 6.2778 BFGS: 12 16:22:10 -411.429569 6.3813 BFGS: 13 16:22:10 -413.410517 6.4732 BFGS: 14 16:22:10 -415.351230 6.8110 BFGS: 15 16:22:10 -417.223492 7.8268 BFGS: 16 16:22:10 -419.008568 8.8406 BFGS: 17 16:22:10 -420.735037 9.9455 BFGS: 18 16:22:10 -422.441422 10.9599 BFGS: 19 16:22:10 -424.128435 11.9565 BFGS: 20 16:22:10 -425.816837 12.9526 BFGS: 21 16:22:10 -427.533721 13.8936 BFGS: 22 16:22:10 -429.285341 14.8034 BFGS: 23 16:22:10 -431.075589 15.6663 BFGS: 24 16:22:10 -432.915844 16.4606 BFGS: 25 16:22:10 -434.803245 17.1940 BFGS: 26 16:22:10 -436.726711 17.8773 BFGS: 27 16:22:10 -438.674013 18.5225 BFGS: 28 16:22:10 -440.636722 19.1419 BFGS: 29 16:22:10 -442.611596 19.7410 BFGS: 30 16:22:11 -444.596353 20.3246 BFGS: 31 16:22:11 -446.589672 20.8952 BFGS: 32 16:22:11 -448.590779 21.4708 BFGS: 33 16:22:11 -450.599903 22.0429 BFGS: 34 16:22:11 -452.617287 22.6298 BFGS: 35 16:22:11 -454.646248 23.2137 BFGS: 36 16:22:11 -456.687586 23.7923 BFGS: 37 16:22:11 -458.741647 24.3401 BFGS: 38 16:22:11 -460.801229 24.8007 BFGS: 39 16:22:11 -462.847640 25.1589 BFGS: 40 16:22:11 -464.853962 25.2651 BFGS: 41 16:22:11 -466.790388 25.2563 BFGS: 42 16:22:11 -468.681135 24.9143 BFGS: 43 16:22:11 -470.536333 24.7554 BFGS: 44 16:22:11 -472.422357 24.1497 BFGS: 45 16:22:11 -474.309488 23.8828 BFGS: 46 16:22:11 -476.223834 23.3251 BFGS: 47 16:22:11 -478.132539 22.8373 BFGS: 48 16:22:11 -480.020384 22.2835 BFGS: 49 16:22:11 -481.863402 21.7490 BFGS: 50 16:22:11 -483.654318 21.8212 BFGS: 51 16:22:11 -485.398331 21.9669 BFGS: 52 16:22:11 -487.109081 22.0756 BFGS: 53 16:22:11 -488.796936 22.1765 BFGS: 54 16:22:12 -490.467106 22.2572 BFGS: 55 16:22:12 -492.120771 22.3219 BFGS: 56 16:22:12 -493.758516 22.3674 BFGS: 57 16:22:12 -495.381322 22.4020 BFGS: 58 16:22:12 -496.992684 22.4151 BFGS: 59 16:22:12 -498.594497 22.4261 BFGS: 60 16:22:12 -500.191005 22.4257 BFGS: 61 16:22:12 -501.786877 22.4311 BFGS: 62 16:22:12 -503.385193 22.4319 BFGS: 63 16:22:12 -504.988379 22.4369 BFGS: 64 16:22:12 -506.595864 22.6932 BFGS: 65 16:22:12 -508.201992 23.9855 BFGS: 66 16:22:12 -509.726388 25.1780 BFGS: 67 16:22:12 -511.526957 26.7891 BFGS: 68 16:22:12 -513.676550 28.0149 BFGS: 69 16:22:12 -516.765356 29.4074 BFGS: 70 16:22:12 -520.903624 28.9711 BFGS: 71 16:22:12 -526.126291 27.4332 BFGS: 72 16:22:12 -531.632826 27.1756 BFGS: 73 16:22:12 -536.970437 28.2347 BFGS: 74 16:22:12 -542.042279 28.9544 BFGS: 75 16:22:12 -546.642121 29.5183 BFGS: 76 16:22:12 -550.710320 29.7885 BFGS: 77 16:22:12 -554.245582 29.9331 BFGS: 78 16:22:12 -557.312147 29.9087 BFGS: 79 16:22:12 -559.996762 29.8509 BFGS: 80 16:22:12 -562.367914 29.7496 BFGS: 81 16:22:13 -564.500888 29.6928 BFGS: 82 16:22:13 -566.439120 29.6534 BFGS: 83 16:22:13 -568.237120 29.6692 BFGS: 84 16:22:13 -569.912485 29.7028 BFGS: 85 16:22:13 -571.508012 29.7687 BFGS: 86 16:22:13 -573.024289 29.8401 BFGS: 87 16:22:13 -574.498287 29.9292 BFGS: 88 16:22:13 -575.917186 30.0204 BFGS: 89 16:22:13 -577.317289 30.1164 BFGS: 90 16:22:13 -578.684097 30.2203 BFGS: 91 16:22:13 -580.045873 30.3296 BFGS: 92 16:22:13 -581.386942 30.4474 BFGS: 93 16:22:13 -582.729642 30.5659 BFGS: 94 16:22:13 -584.066013 30.6889 BFGS: 95 16:22:13 -585.406050 30.8116 BFGS: 96 16:22:14 -586.746482 30.9289 BFGS: 97 16:22:14 -588.092676 31.0401 BFGS: 98 16:22:14 -589.442556 31.1567 BFGS: 99 16:22:14 -590.804222 31.2651 BFGS: 100 16:22:14 -592.177095 31.3828 BFGS: 101 16:22:14 -593.572505 31.4867 BFGS: 102 16:22:14 -594.991962 31.6130 BFGS: 103 16:22:14 -596.457083 31.7090 BFGS: 104 16:22:14 -597.969040 31.8608 BFGS: 105 16:22:14 -599.573007 31.9163 BFGS: 106 16:22:14 -601.268203 32.1800 BFGS: 107 16:22:14 -603.181374 31.4343 BFGS: 108 16:22:14 -605.021939 31.3011 BFGS: 109 16:22:14 -607.083430 31.4416 BFGS: 110 16:22:14 -609.332071 31.4893 BFGS: 111 16:22:14 -611.771702 31.5235 BFGS: 112 16:22:15 -614.386613 31.5163 BFGS: 113 16:22:15 -617.177283 31.4708 BFGS: 114 16:22:15 -620.147240 31.3825 BFGS: 115 16:22:15 -623.294779 31.2546 BFGS: 116 16:22:15 -626.635311 31.0930 BFGS: 117 16:22:15 -630.120409 30.9074 BFGS: 118 16:22:15 -633.792970 30.6957 BFGS: 119 16:22:15 -637.610931 30.4794 BFGS: 120 16:22:15 -641.670211 30.2435 BFGS: 121 16:22:15 -646.044922 30.0057 BFGS: 122 16:22:15 -650.959617 29.7456 BFGS: 123 16:22:15 -656.622460 29.4805 BFGS: 124 16:22:15 -663.130733 29.1852 BFGS: 125 16:22:15 -666.984341 28.9893 BFGS: 126 16:22:15 -670.184983 28.9086 BFGS: 127 16:22:15 -673.285543 28.7903 BFGS: 128 16:22:15 -676.272201 28.6728 BFGS: 129 16:22:15 -679.232380 28.5291 BFGS: 130 16:22:15 -682.116753 28.3815 BFGS: 131 16:22:15 -685.015810 28.2083 BFGS: 132 16:22:16 -687.791966 28.0296 BFGS: 133 16:22:16 -690.690169 27.8171 BFGS: 134 16:22:16 -693.325704 27.6069 BFGS: 135 16:22:16 -696.177337 27.3435 BFGS: 136 16:22:16 -698.742164 27.0796 BFGS: 137 16:22:16 -701.412603 26.7645 BFGS: 138 16:22:16 -703.899339 26.4366 BFGS: 139 16:22:16 -706.388263 26.0705 BFGS: 140 16:22:16 -708.755771 25.6977 BFGS: 141 16:22:16 -711.102775 25.2903 BFGS: 142 16:22:16 -713.357148 24.8863 BFGS: 143 16:22:16 -715.598452 24.4549 BFGS: 144 16:22:16 -717.756545 24.0389 BFGS: 145 16:22:16 -719.912386 23.5996 BFGS: 146 16:22:16 -721.978378 23.1842 BFGS: 147 16:22:16 -724.051724 22.7373 BFGS: 148 16:22:17 -726.008807 22.3255 BFGS: 149 16:22:17 -727.991795 21.8688 BFGS: 150 16:22:17 -729.835383 21.4423 BFGS: 151 16:22:17 -731.737750 20.9727 BFGS: 152 16:22:17 -733.507447 20.5102 BFGS: 153 16:22:17 -735.355432 20.0257 BFGS: 154 16:22:17 -737.125245 19.5113 BFGS: 155 16:22:17 -738.971468 19.0010 BFGS: 156 16:22:17 -740.821070 18.4427 BFGS: 157 16:22:17 -742.751217 17.8956 BFGS: 158 16:22:17 -744.627160 17.3443 BFGS: 159 16:22:17 -746.463571 16.8431 BFGS: 160 16:22:17 -748.266206 16.3586 BFGS: 161 16:22:18 -750.060831 15.9106 BFGS: 162 16:22:18 -751.848477 15.6290 BFGS: 163 16:22:18 -753.654047 15.6232 BFGS: 164 16:22:18 -755.504854 15.5912 BFGS: 165 16:22:18 -757.448107 15.5888 BFGS: 166 16:22:18 -759.500131 15.5400 BFGS: 167 16:22:18 -761.723669 15.5458 BFGS: 168 16:22:18 -764.104504 15.4485 BFGS: 169 16:22:18 -766.756700 15.5579 BFGS: 170 16:22:18 -769.341713 16.0028 BFGS: 171 16:22:18 -772.507125 15.7511 BFGS: 172 16:22:18 -775.531785 15.8295 BFGS: 173 16:22:18 -777.987014 16.4235 BFGS: 174 16:22:18 -781.783565 16.3412 BFGS: 175 16:22:18 -785.440347 16.2855 BFGS: 176 16:22:19 -788.861328 16.3245 BFGS: 177 16:22:19 -791.975954 16.3549 BFGS: 178 16:22:19 -794.789561 16.4176 BFGS: 179 16:22:19 -797.326762 16.4159 BFGS: 180 16:22:19 -799.634428 16.4310 BFGS: 181 16:22:19 -801.751918 16.3908 BFGS: 182 16:22:19 -803.722124 16.3853 BFGS: 183 16:22:19 -805.567996 16.3347 BFGS: 184 16:22:19 -807.319102 16.3348 BFGS: 185 16:22:19 -808.982495 16.2862 BFGS: 186 16:22:19 -810.579996 16.3069 BFGS: 187 16:22:19 -812.109333 16.2659 BFGS: 188 16:22:19 -813.592519 16.3152 BFGS: 189 16:22:19 -815.013818 16.2772 BFGS: 190 16:22:19 -816.403707 16.3548 BFGS: 191 16:22:20 -817.735159 16.3348 BFGS: 192 16:22:20 -819.039873 16.4205 BFGS: 193 16:22:20 -820.292715 16.4297 BFGS: 194 16:22:20 -821.518373 16.5083 BFGS: 195 16:22:20 -822.704024 16.5496 BFGS: 196 16:22:20 -823.863148 16.6226 BFGS: 197 16:22:20 -824.984970 16.6877 BFGS: 198 16:22:20 -826.079744 16.7660 BFGS: 199 16:22:20 -827.143454 16.8446 BFGS: 200 16:22:21 -828.184610 16.9310 BFGS: 201 16:22:21 -829.231140 17.0182 BFGS: 202 16:22:21 -830.308316 17.0966 BFGS: 203 16:22:21 -831.416520 17.1723 BFGS: 204 16:22:21 -832.549668 17.2455 BFGS: 205 16:22:22 -833.699914 17.3196 BFGS: 206 16:22:22 -834.846063 17.3980 BFGS: 207 16:22:22 -835.979316 17.4811 BFGS: 208 16:22:22 -837.091886 17.5655 BFGS: 209 16:22:22 -838.189778 17.6501 BFGS: 210 16:22:23 -839.283177 17.8250 BFGS: 211 16:22:23 -840.388578 18.0693 BFGS: 212 16:22:23 -841.513339 18.3003 BFGS: 213 16:22:23 -842.635811 18.5380 BFGS: 214 16:22:23 -843.742178 18.7742 BFGS: 215 16:22:23 -844.884836 18.9813 BFGS: 216 16:22:23 -846.060973 19.1929 BFGS: 217 16:22:24 -847.229541 19.3998 BFGS: 218 16:22:24 -848.418432 19.5979 BFGS: 219 16:22:24 -849.618166 19.7929 BFGS: 220 16:22:24 -850.841480 19.9740 BFGS: 221 16:22:24 -852.086297 20.1373 BFGS: 222 16:22:24 -853.359739 20.2786 BFGS: 223 16:22:24 -854.674250 20.4005 BFGS: 224 16:22:25 -856.020093 20.5064 BFGS: 225 16:22:25 -857.399442 20.5919 BFGS: 226 16:22:25 -858.850667 20.6557 BFGS: 227 16:22:25 -860.348944 20.7078 BFGS: 228 16:22:25 -861.845131 20.7523 BFGS: 229 16:22:25 -863.344693 20.7850 BFGS: 230 16:22:25 -864.847451 20.8087 BFGS: 231 16:22:25 -866.404252 20.8023 BFGS: 232 16:22:26 -868.047275 20.7658 BFGS: 233 16:22:26 -869.825300 20.6920 BFGS: 234 16:22:26 -871.739637 20.5875 BFGS: 235 16:22:26 -873.793533 20.4495 BFGS: 236 16:22:26 -875.958477 20.2882 BFGS: 237 16:22:26 -878.210989 20.1027 BFGS: 238 16:22:27 -880.536181 19.8968 BFGS: 239 16:22:27 -882.957711 19.6558 BFGS: 240 16:22:27 -885.630005 19.3285 BFGS: 241 16:22:27 -889.076595 18.7240 BFGS: 242 16:22:27 -895.593353 16.8052 BFGS: 243 16:22:27 -898.445878 16.4267 BFGS: 244 16:22:27 -900.783845 16.1591 BFGS: 245 16:22:27 -902.856991 15.9989 BFGS: 246 16:22:27 -904.889256 15.8341 BFGS: 247 16:22:28 -906.842990 15.7125 BFGS: 248 16:22:28 -908.800261 15.5799 BFGS: 249 16:22:28 -910.730405 15.4730 BFGS: 250 16:22:28 -912.675895 15.3559 BFGS: 251 16:22:28 -914.599608 15.2617 BFGS: 252 16:22:28 -916.563298 15.1448 BFGS: 253 16:22:28 -918.507919 15.0511 BFGS: 254 16:22:28 -920.465206 14.9482 BFGS: 255 16:22:28 -922.366477 14.8524 BFGS: 256 16:22:29 -924.215750 14.7530 BFGS: 257 16:22:29 -926.014637 14.6606 BFGS: 258 16:22:29 -927.775667 14.5627 BFGS: 259 16:22:29 -929.500768 14.4673 BFGS: 260 16:22:29 -931.193117 14.3712 BFGS: 261 16:22:29 -932.854457 14.2775 BFGS: 262 16:22:29 -934.487445 14.1857 BFGS: 263 16:22:29 -936.109620 14.0822 BFGS: 264 16:22:30 -937.702273 13.9900 BFGS: 265 16:22:30 -939.291696 13.8824 BFGS: 266 16:22:30 -940.852651 13.7908 BFGS: 267 16:22:30 -942.423361 13.6750 BFGS: 268 16:22:30 -943.965557 13.5795 BFGS: 269 16:22:30 -945.519831 13.4615 BFGS: 270 16:22:30 -947.059327 13.3527 BFGS: 271 16:22:31 -948.602166 13.2352 BFGS: 272 16:22:31 -950.142023 13.1194 BFGS: 273 16:22:31 -951.681445 12.9915 BFGS: 274 16:22:31 -953.217974 12.8789 BFGS: 275 16:22:31 -954.756066 12.9727 BFGS: 276 16:22:31 -956.292428 13.0686 BFGS: 277 16:22:31 -957.832359 13.1636 BFGS: 278 16:22:31 -959.370532 13.2537 BFGS: 279 16:22:31 -960.915713 13.3458 BFGS: 280 16:22:31 -962.458045 13.4345 BFGS: 281 16:22:31 -964.013415 13.5267 BFGS: 282 16:22:31 -965.563890 13.6142 BFGS: 283 16:22:31 -967.137099 13.7112 BFGS: 284 16:22:32 -968.707272 13.7972 BFGS: 285 16:22:32 -970.310754 13.8953 BFGS: 286 16:22:32 -971.937455 13.9756 BFGS: 287 16:22:32 -973.604385 14.0722 BFGS: 288 16:22:32 -975.700483 14.2970 BFGS: 289 16:22:32 -977.344100 14.3833 BFGS: 290 16:22:32 -978.997459 14.4701 BFGS: 291 16:22:32 -980.667427 14.5563 BFGS: 292 16:22:32 -982.356771 14.6413 BFGS: 293 16:22:32 -984.065647 14.7250 BFGS: 294 16:22:32 -985.795169 14.8090 BFGS: 295 16:22:32 -987.547629 14.8907 BFGS: 296 16:22:32 -989.322937 14.9718 BFGS: 297 16:22:32 -991.122100 15.0519 BFGS: 298 16:22:32 -992.944135 15.1303 BFGS: 299 16:22:32 -994.789260 15.2078 BFGS: 300 16:22:32 -996.656800 15.2841 BFGS: 301 16:22:32 -998.544855 15.3574 BFGS: 302 16:22:32 -1000.456593 15.4294 BFGS: 303 16:22:32 -1002.386383 15.4962 BFGS: 304 16:22:32 -1004.335407 15.5607 BFGS: 305 16:22:32 -1006.296318 15.6200 BFGS: 306 16:22:33 -1008.259430 15.6788 BFGS: 307 16:22:33 -1010.230259 15.7346 BFGS: 308 16:22:33 -1012.204974 15.7818 BFGS: 309 16:22:33 -1014.172429 15.8225 BFGS: 310 16:22:33 -1016.128117 15.8578 BFGS: 311 16:22:33 -1018.060136 15.8872 BFGS: 312 16:22:33 -1019.938613 15.9066 BFGS: 313 16:22:33 -1021.784606 15.9261 BFGS: 314 16:22:33 -1023.600414 15.9507 BFGS: 315 16:22:33 -1025.381335 15.9827 BFGS: 316 16:22:33 -1027.120337 16.0159 BFGS: 317 16:22:33 -1028.815646 16.0551 BFGS: 318 16:22:33 -1030.462290 16.0941 BFGS: 319 16:22:33 -1032.062317 16.1365 BFGS: 320 16:22:33 -1033.612491 16.1806 BFGS: 321 16:22:33 -1035.114602 16.2226 BFGS: 322 16:22:33 -1036.575064 16.2661 BFGS: 323 16:22:33 -1037.994915 16.3074 BFGS: 324 16:22:33 -1039.380448 16.3484 BFGS: 325 16:22:34 -1040.733406 16.3871 BFGS: 326 16:22:34 -1042.058226 16.4235 BFGS: 327 16:22:34 -1043.357748 16.4575 BFGS: 328 16:22:34 -1044.634087 16.4898 BFGS: 329 16:22:34 -1045.889250 16.5188 BFGS: 330 16:22:34 -1047.126372 16.5472 BFGS: 331 16:22:34 -1048.346633 16.5715 BFGS: 332 16:22:34 -1049.552503 16.5960 BFGS: 333 16:22:34 -1050.743129 16.6155 BFGS: 334 16:22:34 -1051.922978 16.6337 BFGS: 335 16:22:34 -1053.087812 16.6476 BFGS: 336 16:22:34 -1054.245868 16.6623 BFGS: 337 16:22:34 -1055.387396 16.6703 BFGS: 338 16:22:35 -1056.527458 16.6832 BFGS: 339 16:22:35 -1057.645559 16.6842 BFGS: 340 16:22:35 -1058.772002 16.6942 BFGS: 341 16:22:35 -1059.870498 16.6890 BFGS: 342 16:22:35 -1060.981321 16.6953 BFGS: 343 16:22:35 -1062.065912 16.6871 BFGS: 344 16:22:35 -1063.159001 16.6879 BFGS: 345 16:22:35 -1064.231695 16.6776 BFGS: 346 16:22:35 -1065.308233 16.6728 BFGS: 347 16:22:35 -1066.370533 16.6610 BFGS: 348 16:22:35 -1067.432948 16.6515 BFGS: 349 16:22:35 -1068.484259 16.6385 BFGS: 350 16:22:36 -1069.535393 16.6258 BFGS: 351 16:22:36 -1070.577277 16.6093 BFGS: 352 16:22:36 -1071.618607 16.5952 BFGS: 353 16:22:36 -1072.651272 16.5765 BFGS: 354 16:22:36 -1073.684300 16.5599 BFGS: 355 16:22:36 -1074.708920 16.5429 BFGS: 356 16:22:36 -1075.733201 16.5230 BFGS: 357 16:22:36 -1076.752063 16.5017 BFGS: 358 16:22:36 -1077.768723 16.4797 BFGS: 359 16:22:36 -1078.782356 16.4573 BFGS: 360 16:22:36 -1079.793736 16.4336 BFGS: 361 16:22:36 -1080.801643 16.4128 BFGS: 362 16:22:36 -1081.807718 16.3879 BFGS: 363 16:22:36 -1082.811794 16.3646 BFGS: 364 16:22:36 -1083.814092 16.3386 BFGS: 365 16:22:36 -1084.814812 16.3131 BFGS: 366 16:22:36 -1085.814070 16.2869 BFGS: 367 16:22:36 -1086.811699 16.2604 BFGS: 368 16:22:36 -1087.808796 16.2342 BFGS: 369 16:22:36 -1088.804400 16.2074 BFGS: 370 16:22:36 -1089.800140 16.1809 BFGS: 371 16:22:37 -1090.794645 16.1540 BFGS: 372 16:22:37 -1091.789599 16.1310 BFGS: 373 16:22:37 -1092.783891 16.1047 BFGS: 374 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11.7245 BFGS: 1423 16:23:28 -2018.282755 12.2639 BFGS: 1424 16:23:28 -2018.682118 12.8426 BFGS: 1425 16:23:28 -2019.076364 13.4557 BFGS: 1426 16:23:28 -2019.483871 14.1124 BFGS: 1427 16:23:28 -2019.895893 14.8684 BFGS: 1428 16:23:28 -2020.346249 15.8948 BFGS: 1429 16:23:28 -2020.800885 16.8121 BFGS: 1430 16:23:28 -2021.297519 17.7691 BFGS: 1431 16:23:28 -2021.778795 18.4483 BFGS: 1432 16:23:28 -2022.267281 19.1481 BFGS: 1433 16:23:28 -2022.750181 19.6232 BFGS: 1434 16:23:28 -2023.222319 20.1345 BFGS: 1435 16:23:29 -2023.696153 20.5083 BFGS: 1436 16:23:29 -2024.161657 20.9522 BFGS: 1437 16:23:29 -2024.632794 21.2778 BFGS: 1438 16:23:29 -2025.100242 21.7015 BFGS: 1439 16:23:29 -2025.574866 22.0180 BFGS: 1440 16:23:29 -2026.048150 22.4188 BFGS: 1441 16:23:29 -2026.528544 22.7434 BFGS: 1442 16:23:29 -2027.009151 23.1226 BFGS: 1443 16:23:29 -2027.495811 23.4448 BFGS: 1444 16:23:29 -2027.984918 23.7939 BFGS: 1445 16:23:29 -2028.477986 24.1019 BFGS: 1446 16:23:29 -2028.970548 24.4225 BFGS: 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2031 16:24:06 -2279.101577 22.6426 BFGS: 2032 16:24:06 -2279.151528 22.6489 BFGS: 2033 16:24:06 -2279.201047 22.6551 BFGS: 2034 16:24:06 -2279.250112 22.6612 BFGS: 2035 16:24:06 -2279.298726 22.6673 BFGS: 2036 16:24:06 -2279.346888 22.6735 BFGS: 2037 16:24:06 -2279.394596 22.6797 BFGS: 2038 16:24:06 -2279.441849 22.6859 BFGS: 2039 16:24:06 -2279.488646 22.6921 BFGS: 2040 16:24:06 -2279.534987 22.6984 BFGS: 2041 16:24:06 -2279.580869 22.7046 BFGS: 2042 16:24:06 -2279.626293 22.7110 BFGS: 2043 16:24:07 -2279.671258 22.7173 BFGS: 2044 16:24:07 -2279.715762 22.7237 BFGS: 2045 16:24:07 -2279.759806 22.7301 BFGS: 2046 16:24:07 -2279.803390 22.7366 BFGS: 2047 16:24:07 -2279.846622 22.7437 BFGS: 2048 16:24:07 -2279.889270 22.7504 BFGS: 2049 16:24:07 -2279.931466 22.7570 BFGS: 2050 16:24:07 -2279.973193 22.7636 BFGS: 2051 16:24:07 -2280.014456 22.7702 BFGS: 2052 16:24:07 -2280.055255 22.7768 BFGS: 2053 16:24:07 -2280.095589 22.7835 BFGS: 2054 16:24:07 -2280.135460 22.7901 BFGS: 2055 16:24:07 -2280.174851 22.7961 BFGS: 2056 16:24:07 -2280.213794 22.8025 BFGS: 2057 16:24:07 -2280.252274 22.8090 BFGS: 2058 16:24:07 -2280.290290 22.8157 BFGS: 2059 16:24:08 -2280.327840 22.8224 BFGS: 2060 16:24:08 -2280.364925 22.8291 BFGS: 2061 16:24:08 -2280.401545 22.8359 BFGS: 2062 16:24:08 -2280.437699 22.8427 BFGS: 2063 16:24:08 -2280.473389 22.8495 BFGS: 2064 16:24:08 -2280.508614 22.8564 BFGS: 2065 16:24:08 -2280.543376 22.8632 BFGS: 2066 16:24:08 -2280.577674 22.8701 BFGS: 2067 16:24:08 -2280.611510 22.8770 BFGS: 2068 16:24:08 -2280.644884 22.8839 BFGS: 2069 16:24:08 -2280.677797 22.8909 BFGS: 2070 16:24:08 -2280.710249 22.8978 BFGS: 2071 16:24:08 -2280.742243 22.9048 BFGS: 2072 16:24:08 -2280.773777 22.9117 BFGS: 2073 16:24:08 -2280.804855 22.9187 BFGS: 2074 16:24:08 -2280.835477 22.9257 BFGS: 2075 16:24:09 -2280.865644 22.9327 BFGS: 2076 16:24:09 -2280.895358 22.9397 BFGS: 2077 16:24:09 -2280.924629 22.9467 BFGS: 2078 16:24:09 -2280.953540 22.9548 BFGS: 2079 16:24:09 -2280.981898 22.9618 BFGS: 2080 16:24:09 -2281.009827 22.9689 BFGS: 2081 16:24:09 -2281.037300 22.9759 BFGS: 2082 16:24:09 -2281.064334 22.9830 BFGS: 2083 16:24:09 -2281.090926 22.9900 BFGS: 2084 16:24:09 -2281.117065 22.9967 BFGS: 2085 16:24:09 -2281.142786 23.0035 BFGS: 2086 16:24:09 -2281.168076 23.0104 BFGS: 2087 16:24:09 -2281.192933 23.0173 BFGS: 2088 16:24:09 -2281.217362 23.0243 BFGS: 2089 16:24:09 -2281.241365 23.0313 BFGS: 2090 16:24:09 -2281.264944 23.0383 BFGS: 2091 16:24:10 -2281.288103 23.0453 BFGS: 2092 16:24:10 -2281.310844 23.0524 BFGS: 2093 16:24:10 -2281.333171 23.0594 BFGS: 2094 16:24:10 -2281.355087 23.0665 BFGS: 2095 16:24:10 -2281.376595 23.0735 BFGS: 2096 16:24:10 -2281.397698 23.0805 BFGS: 2097 16:24:10 -2281.418400 23.0876 BFGS: 2098 16:24:10 -2281.438705 23.0946 BFGS: 2099 16:24:10 -2281.458616 23.1016 BFGS: 2100 16:24:10 -2281.478139 23.1077 BFGS: 2101 16:24:10 -2281.497273 23.1146 BFGS: 2102 16:24:10 -2281.516048 23.1215 BFGS: 2103 16:24:10 -2281.534419 23.1284 BFGS: 2104 16:24:10 -2281.552427 23.1354 BFGS: 2105 16:24:10 -2281.570022 23.1415 BFGS: 2106 16:24:10 -2281.587293 23.1483 BFGS: 2107 16:24:11 -2281.604192 23.1550 BFGS: 2108 16:24:11 -2281.620739 23.1619 BFGS: 2109 16:24:11 -2281.636930 23.1688 BFGS: 2110 16:24:11 -2281.652773 23.1758 BFGS: 2111 16:24:11 -2281.668269 23.1828 BFGS: 2112 16:24:11 -2281.683424 23.1897 BFGS: 2113 16:24:11 -2281.698242 23.1967 BFGS: 2114 16:24:11 -2281.712727 23.2037 BFGS: 2115 16:24:11 -2281.726883 23.2107 BFGS: 2116 16:24:11 -2281.740716 23.2192 BFGS: 2117 16:24:11 -2281.754203 23.2242 BFGS: 2118 16:24:11 -2281.767407 23.2310 BFGS: 2119 16:24:11 -2281.780291 23.2377 BFGS: 2120 16:24:11 -2281.792872 23.2447 BFGS: 2121 16:24:11 -2281.805148 23.2517 BFGS: 2122 16:24:11 -2281.817124 23.2587 BFGS: 2123 16:24:12 -2281.828805 23.2658 BFGS: 2124 16:24:12 -2281.840194 23.2730 BFGS: 2125 16:24:12 -2281.851294 23.2801 BFGS: 2126 16:24:12 -2281.862111 23.2873 BFGS: 2127 16:24:12 -2281.872647 23.2946 BFGS: 2128 16:24:12 -2281.882906 23.3019 BFGS: 2129 16:24:12 -2281.892892 23.3092 BFGS: 2130 16:24:12 -2281.902610 23.3159 BFGS: 2131 16:24:12 -2281.912027 23.3234 BFGS: 2132 16:24:12 -2281.921197 23.3288 BFGS: 2133 16:24:12 -2281.930134 23.3363 BFGS: 2134 16:24:12 -2281.938811 23.3436 BFGS: 2135 16:24:12 -2281.947267 23.3508 BFGS: 2136 16:24:12 -2281.955442 23.3583 BFGS: 2137 16:24:12 -2281.963376 23.3662 BFGS: 2138 16:24:12 -2281.971050 23.3735 BFGS: 2139 16:24:12 -2281.978487 23.3807 BFGS: 2140 16:24:13 -2281.985689 23.3878 BFGS: 2141 16:24:13 -2281.992667 23.3958 BFGS: 2142 16:24:13 -2281.999413 23.4039 BFGS: 2143 16:24:13 -2282.005932 23.4124 BFGS: 2144 16:24:13 -2282.012225 23.4211 BFGS: 2145 16:24:13 -2282.018296 23.4300 BFGS: 2146 16:24:13 -2282.024147 23.4391 BFGS: 2147 16:24:13 -2282.029783 23.4484 BFGS: 2148 16:24:13 -2282.035208 23.4580 BFGS: 2149 16:24:13 -2282.040425 23.4678 BFGS: 2150 16:24:13 -2282.045439 23.4778 BFGS: 2151 16:24:13 -2282.050254 23.4882 BFGS: 2152 16:24:13 -2282.054876 23.4988 BFGS: 2153 16:24:13 -2282.059311 23.5097 BFGS: 2154 16:24:13 -2282.063565 23.5210 BFGS: 2155 16:24:13 -2282.067645 23.5327 BFGS: 2156 16:24:14 -2282.071560 23.5447 BFGS: 2157 16:24:14 -2282.075319 23.5572 BFGS: 2158 16:24:14 -2282.078933 23.5702 BFGS: 2159 16:24:14 -2282.082418 23.5825 BFGS: 2160 16:24:14 -2282.085769 23.5968 BFGS: 2161 16:24:14 -2282.089042 23.6120 BFGS: 2162 16:24:14 -2282.092226 23.6274 BFGS: 2163 16:24:14 -2282.095364 23.6439 BFGS: 2164 16:24:14 -2282.098475 23.6612 BFGS: 2165 16:24:14 -2282.101606 23.6797 BFGS: 2166 16:24:14 -2282.104797 23.6995 BFGS: 2167 16:24:14 -2282.108116 23.7211 BFGS: 2168 16:24:14 -2282.111645 23.7449 BFGS: 2169 16:24:14 -2282.115518 23.7718 BFGS: 2170 16:24:14 -2282.119961 23.8037 BFGS: 2171 16:24:14 -2282.125516 23.8472 BFGS: 2172 16:24:15 -2282.130626 23.8821 BFGS: 2173 16:24:15 -2282.134804 23.8956 BFGS: 2174 16:24:15 -2282.137224 23.8864 BFGS: 2175 16:24:15 -2282.139137 23.8733 BFGS: 2176 16:24:15 -2282.140705 23.8568 BFGS: 2177 16:24:15 -2282.141937 23.8395 BFGS: 2178 16:24:15 -2282.142869 23.8209 BFGS: 2179 16:24:15 -2282.143518 23.8023 BFGS: 2180 16:24:15 -2282.143873 23.7873 BFGS: 2181 16:24:15 -2282.144006 23.7784 BFGS: 2182 16:24:15 -2282.144056 23.7736 BFGS: 2183 16:24:15 -2282.144075 23.7704 BFGS: 2184 16:24:15 -2282.144081 23.7696 BFGS: 2185 16:24:15 -2282.144093 23.7687 BFGS: 2186 16:24:15 -2282.144106 23.7687 BFGS: 2187 16:24:15 -2282.144153 23.7703 BFGS: 2188 16:24:16 -2282.144252 23.7744 BFGS: 2189 16:24:16 -2282.144499 23.7839 BFGS: 2190 16:24:16 -2282.145079 23.8014 BFGS: 2191 16:24:16 -2282.146498 23.8328 BFGS: 2192 16:24:16 -2282.149980 23.8857 BFGS: 2193 16:24:16 -2282.158709 23.9739 BFGS: 2194 16:24:16 -2282.180920 24.1156 BFGS: 2195 16:24:16 -2282.236545 24.3303 BFGS: 2196 16:24:16 -2282.363964 24.6131 BFGS: 2197 16:24:16 -2282.514856 24.7855 BFGS: 2198 16:24:16 -2282.695493 24.8999 BFGS: 2199 16:24:16 -2282.908069 24.9770 BFGS: 2200 16:24:16 -2283.157323 25.0323 BFGS: 2201 16:24:16 -2283.439736 25.0653 BFGS: 2202 16:24:16 -2283.758386 25.0803 BFGS: 2203 16:24:16 -2284.112595 25.0787 BFGS: 2204 16:24:17 -2284.510540 25.0649 BFGS: 2205 16:24:17 -2284.948014 25.0341 BFGS: 2206 16:24:17 -2285.410539 24.9878 BFGS: 2207 16:24:17 -2285.920000 24.9245 BFGS: 2208 16:24:17 -2286.465796 24.8491 BFGS: 2209 16:24:17 -2287.046811 24.7536 BFGS: 2210 16:24:17 -2287.662372 24.6428 BFGS: 2211 16:24:17 -2288.318556 24.5148 BFGS: 2212 16:24:17 -2289.016295 24.3690 BFGS: 2213 16:24:17 -2289.765304 24.2052 BFGS: 2214 16:24:17 -2290.584599 24.0153 BFGS: 2215 16:24:17 -2291.423415 23.8096 BFGS: 2216 16:24:17 -2292.315719 23.5796 BFGS: 2217 16:24:17 -2293.250819 23.3266 BFGS: 2218 16:24:17 -2294.246232 23.0470 BFGS: 2219 16:24:17 -2295.319137 22.7321 BFGS: 2220 16:24:18 -2296.412224 22.3964 BFGS: 2221 16:24:18 -2297.552867 22.0321 BFGS: 2222 16:24:18 -2298.729620 21.6433 BFGS: 2223 16:24:18 -2299.934332 21.2274 BFGS: 2224 16:24:18 -2301.176410 20.7815 BFGS: 2225 16:24:18 -2302.439015 20.3078 BFGS: 2226 16:24:18 -2303.734292 19.8046 BFGS: 2227 16:24:18 -2305.038788 19.2739 BFGS: 2228 16:24:18 -2306.371340 18.7086 BFGS: 2229 16:24:18 -2307.710102 18.1147 BFGS: 2230 16:24:18 -2309.064420 17.4865 BFGS: 2231 16:24:18 -2310.417051 16.8289 BFGS: 2232 16:24:18 -2311.773947 16.1389 BFGS: 2233 16:24:18 -2313.106775 15.4251 BFGS: 2234 16:24:18 -2314.437882 14.6712 BFGS: 2235 16:24:18 -2315.726451 13.8988 BFGS: 2236 16:24:18 -2317.004443 13.0868 BFGS: 2237 16:24:19 -2318.223580 12.2602 BFGS: 2238 16:24:19 -2319.416564 11.3932 BFGS: 2239 16:24:19 -2320.530178 10.5201 BFGS: 2240 16:24:19 -2321.604315 9.6058 BFGS: 2241 16:24:19 -2322.581253 8.6955 BFGS: 2242 16:24:19 -2323.505866 7.7416 BFGS: 2243 16:24:19 -2324.310368 6.8127 BFGS: 2244 16:24:19 -2325.051571 5.8367 BFGS: 2245 16:24:19 -2325.636026 4.9485 BFGS: 2246 16:24:19 -2326.142175 4.0398 BFGS: 2247 16:24:19 -2326.376632 3.5687 BFGS: 2248 16:24:19 -2326.421380 3.4607 BFGS: 2249 16:24:19 -2326.433428 3.4369 BFGS: 2250 16:24:19 -2326.445050 3.4140 BFGS: 2251 16:24:19 -2326.455096 3.3929 BFGS: 2252 16:24:19 -2326.464969 3.3814 BFGS: 2253 16:24:20 -2326.473058 3.3680 BFGS: 2254 16:24:20 -2326.481059 3.3622 BFGS: 2255 16:24:20 -2326.487537 3.3524 BFGS: 2256 16:24:20 -2326.493739 3.3483 BFGS: 2257 16:24:20 -2326.498789 3.3408 BFGS: 2258 16:24:20 -2326.503368 3.3369 BFGS: 2259 16:24:20 -2326.507069 3.3307 BFGS: 2260 16:24:20 -2326.510220 3.3270 BFGS: 2261 16:24:20 -2326.512666 3.3217 BFGS: 2262 16:24:20 -2326.514575 3.3182 BFGS: 2263 16:24:20 -2326.515901 3.3137 BFGS: 2264 16:24:20 -2326.516573 3.3123 BFGS: 2265 16:24:20 -2326.516825 3.3115 BFGS: 2266 16:24:20 -2326.516914 3.3120 BFGS: 2267 16:24:20 -2326.516984 3.3142 BFGS: 2268 16:24:20 -2326.517028 3.3147 BFGS: 2269 16:24:21 -2326.517256 3.3205 BFGS: 2270 16:24:21 -2326.517754 3.3282 BFGS: 2271 16:24:21 -2326.518935 3.3440 BFGS: 2272 16:24:21 -2326.521581 3.3626 BFGS: 2273 16:24:21 -2326.525432 3.3779 BFGS: 2274 16:24:21 -2326.531201 3.3882 BFGS: 2275 16:24:21 -2326.539152 3.3951 BFGS: 2276 16:24:21 -2326.549657 3.3983 BFGS: 2277 16:24:21 -2326.562898 3.3980 BFGS: 2278 16:24:21 -2326.579127 3.3938 BFGS: 2279 16:24:21 -2326.598511 3.3859 BFGS: 2280 16:24:21 -2326.621259 3.3739 BFGS: 2281 16:24:21 -2326.647554 3.3575 BFGS: 2282 16:24:21 -2326.677607 3.3366 BFGS: 2283 16:24:21 -2326.711637 3.3108 BFGS: 2284 16:24:21 -2326.749894 3.2797 BFGS: 2285 16:24:22 -2326.792646 3.2428 BFGS: 2286 16:24:22 -2326.840205 3.1995 BFGS: 2287 16:24:22 -2326.892916 3.1492 BFGS: 2288 16:24:22 -2326.951175 3.0910 BFGS: 2289 16:24:22 -2327.015435 3.0239 BFGS: 2290 16:24:22 -2327.086225 2.9465 BFGS: 2291 16:24:22 -2327.164162 2.8572 BFGS: 2292 16:24:22 -2327.249990 2.7537 BFGS: 2293 16:24:22 -2327.344623 2.6329 BFGS: 2294 16:24:22 -2327.449229 2.4902 BFGS: 2295 16:24:22 -2327.565376 2.3187 BFGS: 2296 16:24:22 -2327.695340 2.1064 BFGS: 2297 16:24:22 -2327.842810 1.8295 BFGS: 2298 16:24:22 -2328.014825 1.4246 BFGS: 2299 16:24:22 -2328.212756 0.7132 BFGS: 2300 16:24:22 -2328.230004 0.6387 BFGS: 2301 16:24:23 -2328.238335 0.5899 BFGS: 2302 16:24:23 -2328.245456 0.5424 BFGS: 2303 16:24:23 -2328.251818 0.4974 BFGS: 2304 16:24:23 -2328.257585 0.4524 BFGS: 2305 16:24:23 -2328.262734 0.4086 BFGS: 2306 16:24:23 -2328.267292 0.3648 BFGS: 2307 16:24:23 -2328.271240 0.3222 BFGS: 2308 16:24:23 -2328.274590 0.2800 BFGS: 2309 16:24:23 -2328.277334 0.2492 BFGS: 2310 16:24:23 -2328.279478 0.2396 BFGS: 2311 16:24:23 -2328.281020 0.2351 BFGS: 2312 16:24:23 -2328.281968 0.2352 BFGS: 2313 16:24:23 -2328.282329 0.2402 BFGS: 2314 16:24:23 -2328.282350 0.2406 BFGS: 2315 16:24:23 -2328.282420 0.2427 BFGS: 2316 16:24:23 -2328.282500 0.2431 BFGS: 2317 16:24:24 -2328.282801 0.2431 BFGS: 2318 16:24:24 -2328.283456 0.2390 BFGS: 2319 16:24:24 -2328.285031 0.2215 BFGS: 2320 16:24:24 -2328.287941 0.1845 BFGS: 2321 16:24:24 -2328.291552 0.1515 BFGS: 2322 16:24:24 -2328.293705 0.0656 BFGS: 2323 16:24:24 -2328.294181 0.0150 BFGS: 2324 16:24:24 -2328.294216 0.0040 BFGS: 2325 16:24:24 -2328.294218 0.0013 BFGS: 2326 16:24:24 -2328.294218 0.0006 BFGS: 2327 16:24:24 -2328.294218 0.0001 BFGS: 2328 16:24:24 -2328.294218 0.0000 BFGS: 2329 16:24:24 -2328.294218 0.0000 BFGS: 2330 16:24:24 -2328.294218 0.0000 BFGS: 2331 16:24:24 -2328.294218 0.0000 BFGS: 2332 16:24:24 -2328.294218 0.0000 BFGS: 2333 16:24:25 -2328.294218 0.0000 BFGS: 2334 16:24:25 -2328.294218 0.0000 BFGS: 2335 16:24:25 -2328.294218 0.0000 Minimization converged after 2335 steps. Maximum force component: 1.1914866453709155e-08 eV/Angstrom Maximum stress component: 5.650653991951254e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[6.87500616e-01 2.50000000e-01 8.12500205e-01] [3.12499384e-01 2.50000000e-01 6.87499795e-01] [1.87500616e-01 7.50000000e-01 8.12500205e-01] [8.12499384e-01 7.50000000e-01 6.87499795e-01] [3.12499384e-01 7.50000000e-01 1.87499795e-01] [6.87500616e-01 7.50000000e-01 3.12500205e-01] [8.12499384e-01 2.50000000e-01 1.87499795e-01] [1.87500616e-01 2.50000000e-01 3.12500205e-01] [8.12499384e-01 1.00000000e+00 9.37499795e-01] [1.87500616e-01 1.00000000e+00 5.62500205e-01] [3.12499384e-01 5.00000000e-01 9.37499795e-01] [6.87500616e-01 5.00000000e-01 5.62500205e-01] [1.87500616e-01 5.38258327e-12 6.25002052e-02] [8.12499384e-01 5.38280531e-12 4.37499795e-01] [6.87500616e-01 5.00000000e-01 6.25002052e-02] [3.12499384e-01 5.00000000e-01 4.37499795e-01] [6.87500616e-01 1.00000000e+00 6.25002052e-02] [3.12499384e-01 1.00000000e+00 4.37499795e-01] [1.87500616e-01 5.00000000e-01 6.25002052e-02] [8.12499384e-01 5.00000000e-01 4.37499795e-01] [3.12499384e-01 1.50108121e-12 9.37499795e-01] [6.87500616e-01 1.50086238e-12 5.62500205e-01] [8.12499384e-01 5.00000000e-01 9.37499795e-01] [1.87500616e-01 5.00000000e-01 5.62500205e-01] [8.12499384e-01 7.50000000e-01 1.87499795e-01] [1.87500616e-01 7.50000000e-01 3.12500205e-01] [3.12499384e-01 2.50000000e-01 1.87499795e-01] [6.87500616e-01 2.50000000e-01 3.12500205e-01] [1.87500616e-01 2.50000000e-01 8.12500205e-01] [8.12499384e-01 2.50000000e-01 6.87499795e-01] [6.87500616e-01 7.50000000e-01 8.12500205e-01] [3.12499384e-01 7.50000000e-01 6.87499795e-01] [5.62501144e-01 5.00000000e-01 8.54167048e-01] [4.37498856e-01 5.00000000e-01 6.45832952e-01] [6.25011436e-02 1.00000000e+00 8.54167048e-01] [9.37498856e-01 1.00000000e+00 6.45832952e-01] [4.37498856e-01 5.00000000e-01 1.45832952e-01] [5.62501144e-01 5.00000000e-01 3.54167048e-01] [9.37498856e-01 2.42117437e-12 1.45832952e-01] [6.25011436e-02 2.42184051e-12 3.54167048e-01] [5.62501144e-01 7.50000000e-01 6.04167048e-01] [4.37498856e-01 7.50000000e-01 8.95832952e-01] [6.25011436e-02 2.50000000e-01 6.04167048e-01] [9.37498856e-01 2.50000000e-01 8.95832952e-01] [4.37498856e-01 2.50000000e-01 3.95832952e-01] [5.62501144e-01 2.50000000e-01 1.04167048e-01] [9.37498856e-01 7.50000000e-01 3.95832952e-01] [6.25011436e-02 7.50000000e-01 1.04167048e-01] [5.62501144e-01 2.50000000e-01 6.04167048e-01] [4.37498856e-01 2.50000000e-01 8.95832952e-01] [6.25011436e-02 7.50000000e-01 6.04167048e-01] [9.37498856e-01 7.50000000e-01 8.95832952e-01] [4.37498856e-01 7.50000000e-01 3.95832952e-01] [5.62501144e-01 7.50000000e-01 1.04167048e-01] [9.37498856e-01 2.50000000e-01 3.95832952e-01] [6.25011436e-02 2.50000000e-01 1.04167048e-01] [5.62501144e-01 1.00575365e-11 3.54167048e-01] [4.37498856e-01 1.00577407e-11 1.45832952e-01] [6.25011436e-02 5.00000000e-01 3.54167048e-01] [9.37498856e-01 5.00000000e-01 1.45832952e-01] [4.37498856e-01 1.00000000e+00 6.45832952e-01] [5.62501144e-01 1.00000000e+00 8.54167048e-01] [9.37498856e-01 5.00000000e-01 6.45832952e-01] [6.25011436e-02 5.00000000e-01 8.54167048e-01]] cellpar = Cell([[11.031361944700139, 6.632468221411335e-16, -7.861545465842117], [-2.228004001291914e-16, 4.084603760949562, -3.536055276407968e-17], [3.0401742795725086, 6.417243116306452e-17, 6.388216026665244]]) forces = [[ 1.85916919e-09 -2.77998996e-09 -5.72314984e-09] [-1.85916919e-09 -2.77998996e-09 5.72314984e-09] [ 1.85916919e-09 -2.77998996e-09 -5.72314984e-09] [-1.85916919e-09 -2.77998996e-09 5.72314984e-09] [-1.85916919e-09 2.77998996e-09 5.72314984e-09] [ 1.85916919e-09 2.77998996e-09 -5.72314984e-09] [-1.85916919e-09 2.77998996e-09 5.72314984e-09] [ 1.85916919e-09 2.77998996e-09 -5.72314984e-09] [-1.19148665e-08 3.87210173e-09 3.06140123e-09] [ 1.19148665e-08 3.87210173e-09 -3.06140123e-09] [-1.19148665e-08 3.87210173e-09 3.06140123e-09] [ 1.19148665e-08 3.87210173e-09 -3.06140123e-09] [ 1.19148665e-08 -3.87210173e-09 -3.06140123e-09] [-1.19148665e-08 -3.87210173e-09 3.06140123e-09] [ 1.19148665e-08 -3.87210173e-09 -3.06140123e-09] [-1.19148665e-08 -3.87210173e-09 3.06140123e-09] [ 6.90408325e-10 7.15205326e-09 1.55448763e-09] [-6.90408325e-10 7.15205326e-09 -1.55448763e-09] [ 6.90408325e-10 7.15205326e-09 1.55448763e-09] [-6.90408325e-10 7.15205326e-09 -1.55448763e-09] [-6.90408325e-10 -7.15205326e-09 -1.55448763e-09] [ 6.90408325e-10 -7.15205326e-09 1.55448763e-09] [-6.90408325e-10 -7.15205326e-09 -1.55448763e-09] [ 6.90408325e-10 -7.15205326e-09 1.55448763e-09] [ 9.75973278e-09 -1.15152981e-08 -1.11030075e-08] [-9.75973278e-09 -1.15152981e-08 1.11030075e-08] [ 9.75973278e-09 -1.15152981e-08 -1.11030075e-08] [-9.75973278e-09 -1.15152981e-08 1.11030075e-08] [-9.75973278e-09 1.15152981e-08 1.11030075e-08] [ 9.75973278e-09 1.15152981e-08 -1.11030075e-08] [-9.75973278e-09 1.15152981e-08 1.11030075e-08] [ 9.75973278e-09 1.15152981e-08 -1.11030075e-08] [ 2.60803608e-09 -3.38164864e-09 -9.28185098e-09] [-2.60803608e-09 -3.38164864e-09 9.28185098e-09] [ 2.60803608e-09 -3.38164864e-09 -9.28185098e-09] [-2.60803608e-09 -3.38164864e-09 9.28185098e-09] [-2.60803608e-09 3.38164864e-09 9.28185098e-09] [ 2.60803608e-09 3.38164864e-09 -9.28185098e-09] [-2.60803608e-09 3.38164864e-09 9.28185098e-09] [ 2.60803608e-09 3.38164864e-09 -9.28185098e-09] [ 1.06839961e-09 1.01541401e-08 -6.86179128e-09] [-1.06839961e-09 1.01541401e-08 6.86179128e-09] [ 1.06839961e-09 1.01541401e-08 -6.86179128e-09] [-1.06839961e-09 1.01541401e-08 6.86179128e-09] [-1.06839961e-09 -1.01541401e-08 6.86179128e-09] [ 1.06839961e-09 -1.01541401e-08 -6.86179128e-09] [-1.06839961e-09 -1.01541401e-08 6.86179128e-09] [ 1.06839961e-09 -1.01541401e-08 -6.86179128e-09] [ 2.66929356e-09 -2.47484181e-09 -7.98029506e-10] [-2.66929356e-09 -2.47484181e-09 7.98029506e-10] [ 2.66929356e-09 -2.47484181e-09 -7.98029506e-10] [-2.66929356e-09 -2.47484181e-09 7.98029506e-10] [-2.66929356e-09 2.47484181e-09 7.98029506e-10] [ 2.66929356e-09 2.47484181e-09 -7.98029506e-10] [-2.66929356e-09 2.47484181e-09 7.98029506e-10] [ 2.66929356e-09 2.47484181e-09 -7.98029506e-10] [-1.05826306e-08 -8.26881283e-09 5.99833430e-09] [ 1.05826306e-08 -8.26881283e-09 -5.99833430e-09] [-1.05826306e-08 -8.26881283e-09 5.99833430e-09] [ 1.05826306e-08 -8.26881283e-09 -5.99833430e-09] [ 1.05826306e-08 8.26881283e-09 -5.99833430e-09] [-1.05826306e-08 8.26881283e-09 5.99833430e-09] [ 1.05826306e-08 8.26881283e-09 -5.99833430e-09] [-1.05826306e-08 8.26881283e-09 5.99833430e-09]] stress = [-5.65065399e-10 -2.22815872e-10 4.99132605e-10 8.85354608e-26 1.02858014e-10 3.12993494e-26] energy per atom = -36.379597158929165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC64_15_8f, while relaxed is A_hR4_166_2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.