element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 19:02:22 -490.578144 24.0311 BFGS: 1 19:02:22 -551.629712 20.1905 BFGS: 2 19:02:22 -593.737977 13.6244 BFGS: 3 19:02:22 -625.249871 11.6582 BFGS: 4 19:02:22 -643.133633 7.7072 BFGS: 5 19:02:22 -657.274510 6.1035 BFGS: 6 19:02:23 -667.455376 4.2254 BFGS: 7 19:02:25 -675.114602 2.8429 BFGS: 8 19:02:26 -681.488184 3.8013 BFGS: 9 19:02:27 -686.989985 4.5450 BFGS: 10 19:02:28 -691.705308 5.0194 BFGS: 11 19:02:29 -695.634075 5.2468 BFGS: 12 19:02:31 -699.024146 5.3975 BFGS: 13 19:02:31 -702.212119 5.5932 BFGS: 14 19:02:32 -705.352369 5.7061 BFGS: 15 19:02:33 -708.427846 5.8244 BFGS: 16 19:02:34 -711.438879 5.9053 BFGS: 17 19:02:35 -714.386283 5.9574 BFGS: 18 19:02:35 -717.276436 5.9989 BFGS: 19 19:02:36 -720.119552 6.0158 BFGS: 20 19:02:37 -722.916854 6.0204 BFGS: 21 19:02:38 -725.664969 6.0141 BFGS: 22 19:02:39 -728.354904 5.9968 BFGS: 23 19:02:40 -730.972129 5.9670 BFGS: 24 19:02:41 -733.500031 5.9228 BFGS: 25 19:02:42 -735.929402 5.8615 BFGS: 26 19:02:43 -738.248936 5.7807 BFGS: 27 19:02:43 -740.471481 5.6869 BFGS: 28 19:02:44 -742.610985 5.5516 BFGS: 29 19:02:45 -744.691443 5.3956 BFGS: 30 19:02:46 -746.721132 5.1973 BFGS: 31 19:02:47 -748.734307 4.9683 BFGS: 32 19:02:47 -750.744012 4.7348 BFGS: 33 19:02:48 -752.777289 4.6024 BFGS: 34 19:02:49 -754.852727 4.4715 BFGS: 35 19:02:50 -756.962254 4.3440 BFGS: 36 19:02:51 -759.261199 4.3210 BFGS: 37 19:02:52 -762.000414 4.6543 BFGS: 38 19:02:52 -765.642309 5.2419 BFGS: 39 19:02:53 -770.895917 6.3672 BFGS: 40 19:02:54 -777.222631 7.9991 BFGS: 41 19:02:55 -785.009467 10.1228 BFGS: 42 19:02:56 -794.556709 12.4306 BFGS: 43 19:02:57 -805.574115 13.5346 BFGS: 44 19:02:58 -815.500121 8.5297 BFGS: 45 19:02:59 -816.330316 16.5611 BFGS: 46 19:03:00 -819.859577 2.9270 BFGS: 47 19:03:01 -821.134680 2.7958 BFGS: 48 19:03:02 -822.322849 2.7146 BFGS: 49 19:03:03 -823.506961 2.7144 BFGS: 50 19:03:03 -824.675908 2.7519 BFGS: 51 19:03:04 -825.820323 2.8085 BFGS: 52 19:03:04 -826.934679 2.8747 BFGS: 53 19:03:05 -828.016236 2.9450 BFGS: 54 19:03:06 -829.064320 3.0169 BFGS: 55 19:03:06 -830.079368 3.0880 BFGS: 56 19:03:08 -831.062119 3.1575 BFGS: 57 19:03:08 -832.014017 3.2250 BFGS: 58 19:03:09 -832.936950 3.2901 BFGS: 59 19:03:10 -833.833137 3.3528 BFGS: 60 19:03:11 -834.705028 3.4130 BFGS: 61 19:03:12 -835.555212 3.4707 BFGS: 62 19:03:12 -836.386337 3.5260 BFGS: 63 19:03:13 -837.201031 3.5791 BFGS: 64 19:03:14 -838.001830 3.6301 BFGS: 65 19:03:15 -838.791120 3.6792 BFGS: 66 19:03:16 -839.572525 3.7271 BFGS: 67 19:03:17 -840.348098 3.7730 BFGS: 68 19:03:18 -841.117880 3.8175 BFGS: 69 19:03:19 -841.883103 3.8606 BFGS: 70 19:03:20 -842.645201 3.8987 BFGS: 71 19:03:21 -843.406572 3.9397 BFGS: 72 19:03:22 -844.165628 3.9794 BFGS: 73 19:03:22 -844.922727 4.0179 BFGS: 74 19:03:23 -845.678068 4.0552 BFGS: 75 19:03:25 -846.431704 4.0914 BFGS: 76 19:03:26 -847.183556 4.1263 BFGS: 77 19:03:27 -847.933430 4.1600 BFGS: 78 19:03:28 -848.681036 4.1925 BFGS: 79 19:03:28 -849.426009 4.2235 BFGS: 80 19:03:29 -850.168534 4.2638 BFGS: 81 19:03:30 -850.906768 4.2880 BFGS: 82 19:03:31 -851.643544 4.4559 BFGS: 83 19:03:32 -852.375963 4.6219 BFGS: 84 19:03:32 -853.103275 4.7862 BFGS: 85 19:03:32 -853.824644 4.9478 BFGS: 86 19:03:33 -854.539934 5.1067 BFGS: 87 19:03:34 -855.248747 5.2626 BFGS: 88 19:03:34 -855.950803 5.4150 BFGS: 89 19:03:35 -856.645913 5.5637 BFGS: 90 19:03:36 -857.333983 5.7083 BFGS: 91 19:03:37 -858.015003 5.8487 BFGS: 92 19:03:38 -858.689051 5.9847 BFGS: 93 19:03:39 -859.356280 6.1163 BFGS: 94 19:03:39 -860.017668 6.2409 BFGS: 95 19:03:40 -860.672615 6.3632 BFGS: 96 19:03:41 -861.321592 6.4812 BFGS: 97 19:03:41 -861.964917 6.5949 BFGS: 98 19:03:42 -862.602958 6.7044 BFGS: 99 19:03:43 -863.236107 6.8097 BFGS: 100 19:03:44 -863.864763 6.9110 BFGS: 101 19:03:44 -864.489327 7.0085 BFGS: 102 19:03:45 -865.110188 7.1024 BFGS: 103 19:03:46 -865.727828 7.1927 BFGS: 104 19:03:47 -866.342334 7.2796 BFGS: 105 19:03:47 -866.954150 7.3633 BFGS: 106 19:03:48 -867.563726 7.4442 BFGS: 107 19:03:49 -868.171317 7.5223 BFGS: 108 19:03:50 -868.777177 7.5978 BFGS: 109 19:03:51 -869.381542 7.6709 BFGS: 110 19:03:51 -869.984627 7.7418 BFGS: 111 19:03:53 -870.586629 7.8105 BFGS: 112 19:03:53 -871.187724 7.8772 BFGS: 113 19:03:54 -871.788073 7.9420 BFGS: 114 19:03:54 -872.387818 8.0051 BFGS: 115 19:03:55 -872.987086 8.0664 BFGS: 116 19:03:56 -873.585988 8.1262 BFGS: 117 19:03:56 -874.184623 8.1846 BFGS: 118 19:03:57 -874.783077 8.2415 BFGS: 119 19:03:58 -875.381423 8.2971 BFGS: 120 19:03:58 -875.979983 8.3532 BFGS: 121 19:03:58 -876.577947 8.4063 BFGS: 122 19:03:58 -877.176013 8.4584 BFGS: 123 19:03:58 -877.774165 8.5093 BFGS: 124 19:03:58 -878.372695 8.5593 BFGS: 125 19:03:59 -878.970214 8.6106 BFGS: 126 19:03:59 -879.567424 8.6583 BFGS: 127 19:03:59 -880.164888 8.7049 BFGS: 128 19:03:59 -880.762567 8.7507 BFGS: 129 19:04:00 -881.360444 8.7956 BFGS: 130 19:04:01 -881.958499 8.8397 BFGS: 131 19:04:02 -882.556710 8.8829 BFGS: 132 19:04:02 -883.155070 8.9181 BFGS: 133 19:04:02 -883.753227 8.9601 BFGS: 134 19:04:03 -884.351504 9.0010 BFGS: 135 19:04:04 -884.949803 9.0411 BFGS: 136 19:04:04 -885.548087 9.0803 BFGS: 137 19:04:05 -886.146318 9.1185 BFGS: 138 19:04:06 -886.744455 9.1559 BFGS: 139 19:04:06 -887.342451 9.1923 BFGS: 140 19:04:07 -887.940257 9.2278 BFGS: 141 19:04:07 -888.537819 9.2624 BFGS: 142 19:04:08 -889.135082 9.2960 BFGS: 143 19:04:09 -889.731987 9.3287 BFGS: 144 19:04:10 -890.328677 9.3604 BFGS: 145 19:04:10 -890.925203 9.3914 BFGS: 146 19:04:11 -891.521072 9.4213 BFGS: 147 19:04:12 -892.116525 9.4501 BFGS: 148 19:04:13 -892.711209 9.4779 BFGS: 149 19:04:13 -893.305072 9.5047 BFGS: 150 19:04:14 -893.898063 9.5303 BFGS: 151 19:04:15 -894.490122 9.5548 BFGS: 152 19:04:15 -895.081193 9.5783 BFGS: 153 19:04:16 -895.671574 9.5964 BFGS: 154 19:04:16 -896.261878 9.6181 BFGS: 155 19:04:17 -896.851004 9.6385 BFGS: 156 19:04:17 -897.438844 9.6577 BFGS: 157 19:04:18 -898.025796 9.6757 BFGS: 158 19:04:18 -898.611007 9.6924 BFGS: 159 19:04:19 -899.194618 9.7078 BFGS: 160 19:04:19 -899.776581 9.7220 BFGS: 161 19:04:20 -900.356912 9.7351 BFGS: 162 19:04:21 -900.935638 9.7471 BFGS: 163 19:04:21 -901.512796 9.7580 BFGS: 164 19:04:22 -902.088431 9.7680 BFGS: 165 19:04:22 -902.662602 9.7769 BFGS: 166 19:04:23 -903.235380 9.7849 BFGS: 167 19:04:23 -903.806851 9.7920 BFGS: 168 19:04:24 -904.377120 9.7982 BFGS: 169 19:04:25 -904.946316 9.8036 BFGS: 170 19:04:26 -905.514594 9.8082 BFGS: 171 19:04:27 -906.082160 9.8121 BFGS: 172 19:04:28 -906.649311 9.8152 BFGS: 173 19:04:30 -907.217935 9.8250 BFGS: 174 19:04:30 -907.786872 9.8270 BFGS: 175 19:04:31 -908.355335 9.8285 BFGS: 176 19:04:32 -908.923350 9.8293 BFGS: 177 19:04:33 -909.490839 9.8296 BFGS: 178 19:04:34 -910.057709 9.8292 BFGS: 179 19:04:34 -910.623850 9.8281 BFGS: 180 19:04:35 -911.189134 9.8264 BFGS: 181 19:04:36 -911.753414 9.8239 BFGS: 182 19:04:37 -912.316524 9.8208 BFGS: 183 19:04:38 -912.878273 9.8169 BFGS: 184 19:04:38 -913.438450 9.8123 BFGS: 185 19:04:40 -913.996814 9.8070 BFGS: 186 19:04:40 -914.553097 9.8010 BFGS: 187 19:04:41 -915.107002 9.7942 BFGS: 188 19:04:42 -915.658197 9.7868 BFGS: 189 19:04:43 -916.206315 9.7787 BFGS: 190 19:04:44 -916.750950 9.7699 BFGS: 191 19:04:44 -917.291653 9.7605 BFGS: 192 19:04:45 -917.827934 9.7506 BFGS: 193 19:04:45 -918.359253 9.7401 BFGS: 194 19:04:45 -918.885195 9.7335 BFGS: 195 19:04:46 -919.406475 9.7226 BFGS: 196 19:04:47 -919.922135 9.7031 BFGS: 197 19:04:48 -920.432724 9.6904 BFGS: 198 19:04:49 -920.937611 9.6769 BFGS: 199 19:04:49 -921.436450 9.6628 BFGS: 200 19:04:50 -921.929018 9.6481 BFGS: 201 19:04:51 -922.415198 9.6328 BFGS: 202 19:04:52 -922.895194 9.6173 BFGS: 203 19:04:53 -923.366079 9.6010 BFGS: 204 19:04:54 -923.831974 9.5841 BFGS: 205 19:04:54 -924.294433 9.5667 BFGS: 206 19:04:55 -924.755783 9.5488 BFGS: 207 19:04:56 -925.219280 9.5301 BFGS: 208 19:04:56 -925.689286 9.5107 BFGS: 209 19:04:57 -926.167985 9.4904 BFGS: 210 19:04:57 -926.664820 9.4687 BFGS: 211 19:04:58 -927.185019 9.4455 BFGS: 212 19:04:59 -927.732845 9.4203 BFGS: 213 19:04:59 -928.277837 9.3914 BFGS: 214 19:05:00 -928.787748 9.3674 BFGS: 215 19:05:00 -929.289400 9.3435 BFGS: 216 19:05:00 -929.768381 9.3205 BFGS: 217 19:05:02 -930.226022 9.2983 BFGS: 218 19:05:04 -930.829512 9.2677 BFGS: 219 19:05:04 -931.474448 9.2323 BFGS: 220 19:05:05 -932.106544 9.1970 BFGS: 221 19:05:06 -932.747222 9.1614 BFGS: 222 19:05:07 -933.396576 9.1259 BFGS: 223 19:05:08 -934.056364 9.0906 BFGS: 224 19:05:08 -934.726499 9.0555 BFGS: 225 19:05:09 -935.407461 9.0233 BFGS: 226 19:05:09 -936.095468 8.9885 BFGS: 227 19:05:10 -936.800021 8.9539 BFGS: 228 19:05:10 -937.517244 8.9194 BFGS: 229 19:05:11 -938.246998 8.8849 BFGS: 230 19:05:12 -938.989624 8.8503 BFGS: 231 19:05:13 -939.745486 8.8156 BFGS: 232 19:05:13 -940.514901 8.7808 BFGS: 233 19:05:14 -941.298114 8.7457 BFGS: 234 19:05:14 -942.095265 8.7103 BFGS: 235 19:05:15 -942.906362 8.6747 BFGS: 236 19:05:16 -943.731359 8.6464 BFGS: 237 19:05:16 -944.572215 8.6097 BFGS: 238 19:05:17 -945.426219 8.5724 BFGS: 239 19:05:18 -946.292100 8.5346 BFGS: 240 19:05:18 -947.169052 8.4961 BFGS: 241 19:05:19 -948.056053 8.4569 BFGS: 242 19:05:19 -948.969483 8.4169 BFGS: 243 19:05:20 -949.864508 8.3760 BFGS: 244 19:05:21 -950.785046 8.3344 BFGS: 245 19:05:21 -951.697174 8.2919 BFGS: 246 19:05:23 -952.629133 8.2484 BFGS: 247 19:05:24 -953.552653 8.2041 BFGS: 248 19:05:25 -954.500097 8.1587 BFGS: 249 19:05:26 -955.431759 8.1123 BFGS: 250 19:05:28 -956.405302 8.0647 BFGS: 251 19:05:28 -957.336672 8.0164 BFGS: 252 19:05:29 -958.372792 7.9660 BFGS: 253 19:05:30 -959.280711 7.9159 BFGS: 254 19:05:31 -960.585086 7.9365 BFGS: 255 19:05:32 -961.487836 7.9870 BFGS: 256 19:05:32 -963.200427 8.1275 BFGS: 257 19:05:33 -964.688192 8.2322 BFGS: 258 19:05:34 -966.368718 8.3507 BFGS: 259 19:05:34 -967.922550 8.4530 BFGS: 260 19:05:35 -969.672098 8.5700 BFGS: 261 19:05:36 -971.281437 8.6764 BFGS: 262 19:05:36 -973.217677 8.8037 BFGS: 263 19:05:37 -974.849636 8.9028 BFGS: 264 19:05:38 -977.049011 9.0446 BFGS: 265 19:05:38 -978.736068 9.1431 BFGS: 266 19:05:39 -981.422560 9.3134 BFGS: 267 19:05:40 -983.234905 9.4154 BFGS: 268 19:05:41 -986.683544 9.6269 BFGS: 269 19:05:42 -988.792994 9.7412 BFGS: 270 19:05:43 -992.990333 9.9820 BFGS: 271 19:05:44 -995.587156 10.1158 BFGS: 272 19:05:45 -1000.315447 11.0669 BFGS: 273 19:05:46 -1003.570634 11.8966 BFGS: 274 19:05:47 -1008.646180 13.2777 BFGS: 275 19:05:48 -1012.623476 14.2933 BFGS: 276 19:05:48 -1018.287995 15.7764 BFGS: 277 19:05:49 -1023.204005 16.9914 BFGS: 278 19:05:50 -1029.664007 18.5647 BFGS: 279 19:05:51 -1035.827470 19.9628 BFGS: 280 19:05:51 -1043.618930 21.6322 BFGS: 281 19:05:52 -1051.611136 23.1256 BFGS: 282 19:05:53 -1062.058714 24.6748 BFGS: 283 19:05:53 -1074.760251 25.6958 BFGS: 284 19:05:53 -1089.566098 24.8579 BFGS: 285 19:05:54 -1101.502377 21.0170 BFGS: 286 19:05:54 -1104.286746 19.6726 BFGS: 287 19:05:54 -1105.858422 19.0111 BFGS: 288 19:05:54 -1107.119908 18.5416 BFGS: 289 19:05:54 -1108.236667 18.1721 BFGS: 290 19:05:55 -1109.255156 17.8666 BFGS: 291 19:05:55 -1110.219977 17.5976 BFGS: 292 19:05:55 -1111.141221 17.3600 BFGS: 293 19:05:57 -1112.028267 17.1471 BFGS: 294 19:05:58 -1112.888436 16.9538 BFGS: 295 19:05:58 -1113.727083 16.7756 BFGS: 296 19:05:59 -1114.547865 16.6099 BFGS: 297 19:06:00 -1115.353634 16.4543 BFGS: 298 19:06:00 -1116.146605 16.3073 BFGS: 299 19:06:00 -1116.928537 16.1674 BFGS: 300 19:06:01 -1117.700854 16.0337 BFGS: 301 19:06:01 -1118.464730 15.9052 BFGS: 302 19:06:02 -1119.221370 15.7814 BFGS: 303 19:06:03 -1119.966560 15.6666 BFGS: 304 19:06:04 -1120.709475 15.5519 BFGS: 305 19:06:04 -1121.447474 15.4398 BFGS: 306 19:06:05 -1122.180969 15.3304 BFGS: 307 19:06:05 -1122.910366 15.2233 BFGS: 308 19:06:06 -1123.636038 15.1184 BFGS: 309 19:06:07 -1124.358332 15.0155 BFGS: 310 19:06:07 -1125.077569 14.9146 BFGS: 311 19:06:08 -1125.794042 14.8154 BFGS: 312 19:06:08 -1126.508025 14.7179 BFGS: 313 19:06:09 -1127.219772 14.6219 BFGS: 314 19:06:10 -1127.929514 14.5273 BFGS: 315 19:06:10 -1128.637470 14.4341 BFGS: 316 19:06:11 -1129.343841 14.3422 BFGS: 317 19:06:12 -1130.048814 14.2514 BFGS: 318 19:06:12 -1130.752565 14.1618 BFGS: 319 19:06:13 -1131.455256 14.0732 BFGS: 320 19:06:13 -1132.157042 13.9856 BFGS: 321 19:06:14 -1132.858064 13.8989 BFGS: 322 19:06:14 -1133.558457 13.8130 BFGS: 323 19:06:15 -1134.258347 13.7280 BFGS: 324 19:06:16 -1134.957853 13.6437 BFGS: 325 19:06:16 -1135.657085 13.5601 BFGS: 326 19:06:17 -1136.356147 13.4772 BFGS: 327 19:06:18 -1137.055139 13.3948 BFGS: 328 19:06:19 -1137.754152 13.3131 BFGS: 329 19:06:20 -1138.453273 13.2318 BFGS: 330 19:06:20 -1139.152584 13.1511 BFGS: 331 19:06:21 -1139.852162 13.0708 BFGS: 332 19:06:21 -1140.552089 12.9909 BFGS: 333 19:06:22 -1141.252361 12.9140 BFGS: 334 19:06:23 -1141.957484 12.8318 BFGS: 335 19:06:23 -1142.659641 12.7535 BFGS: 336 19:06:23 -1143.362686 12.6747 BFGS: 337 19:06:23 -1144.066186 12.5962 BFGS: 338 19:06:24 -1144.770338 12.5178 BFGS: 339 19:06:24 -1145.475169 12.4396 BFGS: 340 19:06:24 -1146.180728 12.3616 BFGS: 341 19:06:25 -1146.887054 12.2836 BFGS: 342 19:06:26 -1147.594183 12.2057 BFGS: 343 19:06:26 -1148.302147 12.1385 BFGS: 344 19:06:27 -1149.010978 12.1402 BFGS: 345 19:06:28 -1149.720701 12.1417 BFGS: 346 19:06:28 -1150.431340 12.1430 BFGS: 347 19:06:29 -1151.142917 12.1442 BFGS: 348 19:06:29 -1151.855451 12.1453 BFGS: 349 19:06:30 -1152.568957 12.1462 BFGS: 350 19:06:30 -1153.283623 12.1498 BFGS: 351 19:06:32 -1153.999243 12.1504 BFGS: 352 19:06:33 -1154.715944 12.1507 BFGS: 353 19:06:33 -1155.433369 12.1507 BFGS: 354 19:06:34 -1156.151541 12.1506 BFGS: 355 19:06:34 -1156.870456 12.1502 BFGS: 356 19:06:35 -1157.590115 12.1495 BFGS: 357 19:06:35 -1158.310634 12.1498 BFGS: 358 19:06:36 -1159.034243 12.1488 BFGS: 359 19:06:36 -1159.755723 12.1473 BFGS: 360 19:06:36 -1160.479050 12.1456 BFGS: 361 19:06:37 -1161.202816 12.1436 BFGS: 362 19:06:37 -1161.927462 12.1413 BFGS: 363 19:06:37 -1162.652834 12.1408 BFGS: 364 19:06:37 -1163.376607 12.1377 BFGS: 365 19:06:38 -1164.104996 12.1344 BFGS: 366 19:06:39 -1164.832464 12.1308 BFGS: 367 19:06:40 -1165.561136 12.1268 BFGS: 368 19:06:40 -1166.290220 12.1224 BFGS: 369 19:06:41 -1167.020006 12.1177 BFGS: 370 19:06:42 -1167.750507 12.1203 BFGS: 371 19:06:43 -1168.483419 12.1149 BFGS: 372 19:06:43 -1169.215411 12.1091 BFGS: 373 19:06:44 -1169.948701 12.1058 BFGS: 374 19:06:45 -1170.681721 12.0993 BFGS: 375 19:06:46 -1171.416546 12.0923 BFGS: 376 19:06:46 -1172.151536 12.0848 BFGS: 377 19:06:46 -1172.887400 12.0832 BFGS: 378 19:06:47 -1173.622279 12.0748 BFGS: 379 19:06:48 -1174.359943 12.0661 BFGS: 380 19:06:49 -1175.097223 12.0640 BFGS: 381 19:06:49 -1175.831505 12.0574 BFGS: 382 19:06:50 -1176.570494 12.0487 BFGS: 383 19:06:51 -1177.309677 12.0381 BFGS: 384 19:06:51 -1178.049923 12.0268 BFGS: 385 19:06:52 -1178.790016 12.0148 BFGS: 386 19:06:54 -1179.530301 12.0022 BFGS: 387 19:06:54 -1180.270569 11.9980 BFGS: 388 19:06:54 -1181.003168 11.9839 BFGS: 389 19:06:54 -1181.745420 11.9696 BFGS: 390 19:06:55 -1182.483444 11.9542 BFGS: 391 19:06:55 -1183.223679 11.9383 BFGS: 392 19:06:56 -1183.962419 11.9216 BFGS: 393 19:06:57 -1184.701362 11.9041 BFGS: 394 19:06:57 -1185.439365 11.8858 BFGS: 395 19:06:58 -1186.176862 11.8667 BFGS: 396 19:06:58 -1186.913491 11.8516 BFGS: 397 19:06:59 -1187.644442 11.8358 BFGS: 398 19:07:00 -1188.373988 11.8137 BFGS: 399 19:07:00 -1189.110030 11.7915 BFGS: 400 19:07:00 -1189.840769 11.7680 BFGS: 401 19:07:01 -1190.572746 11.7437 BFGS: 402 19:07:01 -1191.301581 11.7183 BFGS: 403 19:07:02 -1192.029734 11.6918 BFGS: 404 19:07:02 -1192.755352 11.6643 BFGS: 405 19:07:03 -1193.479361 11.6358 BFGS: 406 19:07:04 -1194.200871 11.6061 BFGS: 407 19:07:05 -1194.920197 11.5753 BFGS: 408 19:07:05 -1195.636838 11.5433 BFGS: 409 19:07:06 -1196.350852 11.5102 BFGS: 410 19:07:06 -1197.061902 11.4758 BFGS: 411 19:07:07 -1197.770061 11.4424 BFGS: 412 19:07:07 -1198.475873 11.4154 BFGS: 413 19:07:08 -1199.169753 11.3773 BFGS: 414 19:07:08 -1199.871078 11.3384 BFGS: 415 19:07:08 -1200.562467 11.2977 BFGS: 416 19:07:08 -1201.254963 11.2560 BFGS: 417 19:07:09 -1201.939853 11.2127 BFGS: 418 19:07:09 -1202.623375 11.1683 BFGS: 419 19:07:10 -1203.300238 11.1224 BFGS: 420 19:07:10 -1203.974387 11.0753 BFGS: 421 19:07:11 -1204.642371 11.0268 BFGS: 422 19:07:12 -1205.310759 10.9814 BFGS: 423 19:07:13 -1205.965612 10.9297 BFGS: 424 19:07:13 -1206.624587 10.8774 BFGS: 425 19:07:14 -1207.270611 10.8230 BFGS: 426 19:07:14 -1207.917719 10.7680 BFGS: 427 19:07:15 -1208.553660 10.7110 BFGS: 428 19:07:16 -1209.189070 10.6532 BFGS: 429 19:07:17 -1209.814527 10.5960 BFGS: 430 19:07:18 -1210.435446 10.5356 BFGS: 431 19:07:18 -1211.050752 10.4736 BFGS: 432 19:07:19 -1211.661699 10.4106 BFGS: 433 19:07:20 -1212.265534 10.3462 BFGS: 434 19:07:21 -1212.864989 10.2807 BFGS: 435 19:07:21 -1213.457085 10.2139 BFGS: 436 19:07:22 -1214.044771 10.1461 BFGS: 437 19:07:23 -1214.625048 10.0771 BFGS: 438 19:07:23 -1215.200993 10.0071 BFGS: 439 19:07:24 -1215.769483 9.9359 BFGS: 440 19:07:24 -1216.333842 9.8640 BFGS: 441 19:07:25 -1216.890655 9.7908 BFGS: 442 19:07:25 -1217.443679 9.7170 BFGS: 443 19:07:26 -1217.988978 9.6420 BFGS: 444 19:07:26 -1218.531004 9.5665 BFGS: 445 19:07:27 -1219.064985 9.4898 BFGS: 446 19:07:28 -1219.596444 9.4127 BFGS: 447 19:07:28 -1220.119307 9.3344 BFGS: 448 19:07:29 -1220.640734 9.2560 BFGS: 449 19:07:30 -1221.152640 9.1762 BFGS: 450 19:07:31 -1221.664780 9.1031 BFGS: 451 19:07:32 -1222.161679 9.0216 BFGS: 452 19:07:33 -1222.669345 8.9417 BFGS: 453 19:07:34 -1223.155544 8.8587 BFGS: 454 19:07:34 -1223.655623 8.7780 BFGS: 455 19:07:35 -1224.131873 8.6938 BFGS: 456 19:07:36 -1224.623121 8.6123 BFGS: 457 19:07:38 -1225.091622 8.5273 BFGS: 458 19:07:38 -1225.572570 8.4447 BFGS: 459 19:07:39 -1226.034930 8.3593 BFGS: 460 19:07:40 -1226.505483 8.2756 BFGS: 461 19:07:41 -1226.962043 8.1898 BFGS: 462 19:07:41 -1227.423090 8.1052 BFGS: 463 19:07:42 -1227.873677 8.0191 BFGS: 464 19:07:43 -1228.326227 7.9338 BFGS: 465 19:07:44 -1228.770697 7.8474 BFGS: 466 19:07:44 -1229.215566 7.7615 BFGS: 467 19:07:45 -1229.653914 7.6747 BFGS: 468 19:07:46 -1230.091731 7.5884 BFGS: 469 19:07:46 -1230.524059 7.5024 BFGS: 470 19:07:47 -1230.954604 7.4156 BFGS: 471 19:07:47 -1231.381378 7.3395 BFGS: 472 19:07:48 -1231.806147 7.3524 BFGS: 473 19:07:49 -1232.227200 7.3653 BFGS: 474 19:07:50 -1232.646229 7.3774 BFGS: 475 19:07:50 -1233.061731 7.3894 BFGS: 476 19:07:50 -1233.475219 7.4008 BFGS: 477 19:07:50 -1233.885354 7.4120 BFGS: 478 19:07:50 -1234.293504 7.4226 BFGS: 479 19:07:50 -1234.698438 7.4331 BFGS: 480 19:07:50 -1235.101432 7.4429 BFGS: 481 19:07:51 -1235.501302 7.4527 BFGS: 482 19:07:51 -1235.899322 7.4618 BFGS: 483 19:07:51 -1236.295338 7.4716 BFGS: 484 19:07:52 -1236.685318 7.4811 BFGS: 485 19:07:52 -1237.077804 7.4901 BFGS: 486 19:07:54 -1237.464523 7.4984 BFGS: 487 19:07:54 -1237.852125 7.5058 BFGS: 488 19:07:55 -1238.234392 7.5136 BFGS: 489 19:07:56 -1238.617341 7.5200 BFGS: 490 19:07:57 -1238.994851 7.5273 BFGS: 491 19:07:58 -1239.373393 7.5329 BFGS: 492 19:07:58 -1239.743996 7.5401 BFGS: 493 19:07:59 -1240.119380 7.5455 BFGS: 494 19:07:59 -1240.486196 7.5520 BFGS: 495 19:08:01 -1240.857091 7.5558 BFGS: 496 19:08:01 -1241.219232 7.5620 BFGS: 497 19:08:02 -1241.585699 7.5648 BFGS: 498 19:08:03 -1241.943006 7.5706 BFGS: 499 19:08:04 -1242.304945 7.5725 BFGS: 500 19:08:04 -1242.657511 7.5777 BFGS: 501 19:08:05 -1243.014685 7.5789 BFGS: 502 19:08:05 -1243.362688 7.5835 BFGS: 503 19:08:06 -1243.714836 7.5841 BFGS: 504 19:08:06 -1244.058416 7.5879 BFGS: 505 19:08:07 -1244.405356 7.5880 BFGS: 506 19:08:07 -1244.744547 7.5909 BFGS: 507 19:08:08 -1245.086198 7.5906 BFGS: 508 19:08:08 -1245.420939 7.5925 BFGS: 509 19:08:09 -1245.757288 7.5917 BFGS: 510 19:08:09 -1246.087465 7.5927 BFGS: 511 19:08:09 -1246.418654 7.5913 BFGS: 512 19:08:10 -1246.742613 7.5915 BFGS: 513 19:08:11 -1247.069254 7.5927 BFGS: 514 19:08:11 -1247.389887 7.5930 BFGS: 515 19:08:12 -1247.711009 7.5904 BFGS: 516 19:08:13 -1248.026944 7.5891 BFGS: 517 19:08:14 -1248.342804 7.5856 BFGS: 518 19:08:14 -1248.653772 7.5833 BFGS: 519 19:08:15 -1248.964299 7.5791 BFGS: 520 19:08:17 -1249.270181 7.5758 BFGS: 521 19:08:17 -1249.575433 7.5714 BFGS: 522 19:08:18 -1249.875635 7.5667 BFGS: 523 19:08:18 -1250.176600 7.5605 BFGS: 524 19:08:19 -1250.471800 7.5553 BFGS: 525 19:08:20 -1250.767120 7.5482 BFGS: 526 19:08:20 -1251.057220 7.5422 BFGS: 527 19:08:20 -1251.347044 7.5585 BFGS: 528 19:08:20 -1251.632076 7.6850 BFGS: 529 19:08:20 -1251.916750 7.8238 BFGS: 530 19:08:20 -1252.196382 7.9490 BFGS: 531 19:08:20 -1252.475681 8.0876 BFGS: 532 19:08:21 -1252.750163 8.2131 BFGS: 533 19:08:21 -1253.024240 8.3507 BFGS: 534 19:08:21 -1253.291618 8.4641 BFGS: 535 19:08:23 -1253.561338 8.6082 BFGS: 536 19:08:24 -1253.824396 8.7254 BFGS: 537 19:08:25 -1254.088606 8.8661 BFGS: 538 19:08:26 -1254.346825 8.9843 BFGS: 539 19:08:26 -1254.605680 9.1223 BFGS: 540 19:08:27 -1254.858966 9.2401 BFGS: 541 19:08:28 -1255.112703 9.3718 BFGS: 542 19:08:28 -1255.360234 9.4837 BFGS: 543 19:08:29 -1255.609513 9.6212 BFGS: 544 19:08:30 -1255.852613 9.7321 BFGS: 545 19:08:30 -1256.096944 9.8661 BFGS: 546 19:08:30 -1256.335996 9.9753 BFGS: 547 19:08:31 -1256.575727 10.1045 BFGS: 548 19:08:32 -1256.810527 10.2137 BFGS: 549 19:08:33 -1257.045737 10.3392 BFGS: 550 19:08:33 -1257.276464 10.4464 BFGS: 551 19:08:34 -1257.507420 10.5678 BFGS: 552 19:08:35 -1257.734304 10.6724 BFGS: 553 19:08:35 -1257.961313 10.7893 BFGS: 554 19:08:36 -1258.184626 10.8906 BFGS: 555 19:08:37 -1258.408026 11.0028 BFGS: 556 19:08:37 -1258.628082 11.1002 BFGS: 557 19:08:38 -1258.848240 11.2073 BFGS: 558 19:08:39 -1259.065385 11.3002 BFGS: 559 19:08:40 -1259.282701 11.4018 BFGS: 560 19:08:41 -1259.497318 11.4896 BFGS: 561 19:08:41 -1259.712221 11.5851 BFGS: 562 19:08:42 -1259.924727 11.6671 BFGS: 563 19:08:43 -1260.137673 11.7561 BFGS: 564 19:08:43 -1260.348518 11.8317 BFGS: 565 19:08:44 -1260.559995 11.9136 BFGS: 566 19:08:44 -1260.769658 11.9820 BFGS: 567 19:08:45 -1260.980182 12.0562 BFGS: 568 19:08:45 -1261.189404 12.1167 BFGS: 569 19:08:46 -1261.397122 12.1654 BFGS: 570 19:08:47 -1261.607276 12.2315 BFGS: 571 19:08:48 -1261.815811 12.2752 BFGS: 572 19:08:49 -1262.026185 12.3293 BFGS: 573 19:08:50 -1262.235701 12.3658 BFGS: 574 19:08:51 -1262.447058 12.4075 BFGS: 575 19:08:51 -1262.658614 12.4377 BFGS: 576 19:08:52 -1262.871056 12.4642 BFGS: 577 19:08:52 -1263.084312 12.4834 BFGS: 578 19:08:53 -1263.298960 12.4979 BFGS: 579 19:08:54 -1263.514695 12.5042 BFGS: 580 19:08:55 -1263.732191 12.5055 BFGS: 581 19:08:55 -1263.951037 12.4977 BFGS: 582 19:08:56 -1264.172016 12.4847 BFGS: 583 19:08:57 -1264.394600 12.4615 BFGS: 584 19:08:58 -1264.619697 12.4328 BFGS: 585 19:08:58 -1264.846644 12.3928 BFGS: 586 19:08:59 -1265.076501 12.3470 BFGS: 587 19:08:59 -1265.308433 12.2886 BFGS: 588 19:09:00 -1265.543776 12.2240 BFGS: 589 19:09:00 -1265.778564 12.1339 BFGS: 590 19:09:01 -1266.020019 12.0575 BFGS: 591 19:09:02 -1266.260761 11.9443 BFGS: 592 19:09:03 -1266.509015 11.8485 BFGS: 593 19:09:03 -1266.757100 11.7148 BFGS: 594 19:09:04 -1267.012376 11.5913 BFGS: 595 19:09:05 -1267.266921 11.4298 BFGS: 596 19:09:05 -1267.529985 11.2797 BFGS: 597 19:09:06 -1267.792767 11.0893 BFGS: 598 19:09:06 -1268.064078 10.9056 BFGS: 599 19:09:07 -1268.335328 10.6815 BFGS: 600 19:09:07 -1268.615530 10.4596 BFGS: 601 19:09:08 -1268.895743 10.1958 BFGS: 602 19:09:08 -1269.185478 9.9291 BFGS: 603 19:09:10 -1269.475231 9.6172 BFGS: 604 19:09:11 -1269.775184 9.2960 BFGS: 605 19:09:12 -1270.075181 8.9240 BFGS: 606 19:09:12 -1270.386211 8.5330 BFGS: 607 19:09:13 -1270.697414 8.0814 BFGS: 608 19:09:14 -1271.020881 7.5937 BFGS: 609 19:09:14 -1271.344920 7.0249 BFGS: 610 19:09:15 -1271.683723 6.3831 BFGS: 611 19:09:16 -1272.024422 5.6030 BFGS: 612 19:09:17 -1272.387687 4.6214 BFGS: 613 19:09:18 -1272.757406 3.1469 BFGS: 614 19:09:19 -1272.989106 1.6432 BFGS: 615 19:09:19 -1273.115441 1.0839 BFGS: 616 19:09:20 -1273.203775 0.9566 BFGS: 617 19:09:21 -1273.285738 0.9736 BFGS: 618 19:09:22 -1273.361665 0.9871 BFGS: 619 19:09:23 -1273.432906 0.9979 BFGS: 620 19:09:24 -1273.498978 1.0066 BFGS: 621 19:09:25 -1273.560110 1.0138 BFGS: 622 19:09:26 -1273.616234 1.0198 BFGS: 623 19:09:27 -1273.667517 1.0249 BFGS: 624 19:09:27 -1273.714090 1.0293 BFGS: 625 19:09:28 -1273.756167 1.0332 BFGS: 626 19:09:29 -1273.793986 1.0366 BFGS: 627 19:09:30 -1273.827840 1.0395 BFGS: 628 19:09:30 -1273.858073 1.0421 BFGS: 629 19:09:31 -1273.885102 1.0443 BFGS: 630 19:09:31 -1273.909424 1.0461 BFGS: 631 19:09:33 -1273.931646 1.0475 BFGS: 632 19:09:34 -1273.952489 1.0483 BFGS: 633 19:09:35 -1273.972926 1.0484 BFGS: 634 19:09:36 -1273.993489 1.0472 BFGS: 635 19:09:37 -1274.015466 1.0457 BFGS: 636 19:09:37 -1274.039354 1.0425 BFGS: 637 19:09:38 -1274.066248 1.0387 BFGS: 638 19:09:39 -1274.096609 1.0334 BFGS: 639 19:09:39 -1274.130966 1.0266 BFGS: 640 19:09:40 -1274.170088 1.0181 BFGS: 641 19:09:40 -1274.212099 1.0066 BFGS: 642 19:09:41 -1274.259173 0.9946 BFGS: 643 19:09:41 -1274.310994 0.9810 BFGS: 644 19:09:42 -1274.367795 0.9656 BFGS: 645 19:09:42 -1274.429575 0.9482 BFGS: 646 19:09:42 -1274.496415 0.9287 BFGS: 647 19:09:43 -1274.568344 0.9069 BFGS: 648 19:09:43 -1274.645404 0.8828 BFGS: 649 19:09:44 -1274.727617 0.8864 BFGS: 650 19:09:45 -1274.814993 0.9084 BFGS: 651 19:09:45 -1274.902285 0.9257 BFGS: 652 19:09:46 -1274.987684 0.9382 BFGS: 653 19:09:46 -1275.071260 0.9463 BFGS: 654 19:09:47 -1275.153033 0.9501 BFGS: 655 19:09:48 -1275.232980 0.9499 BFGS: 656 19:09:48 -1275.311046 0.9459 BFGS: 657 19:09:49 -1275.387147 0.9382 BFGS: 658 19:09:49 -1275.461182 0.9270 BFGS: 659 19:09:50 -1275.533028 0.9123 BFGS: 660 19:09:50 -1275.602663 0.8836 BFGS: 661 19:09:51 -1275.669267 0.8659 BFGS: 662 19:09:52 -1275.733404 0.8419 BFGS: 663 19:09:52 -1275.794746 0.8157 BFGS: 664 19:09:53 -1275.853172 0.7860 BFGS: 665 19:09:53 -1275.908478 0.7533 BFGS: 666 19:09:54 -1275.960481 0.7174 BFGS: 667 19:09:54 -1276.008978 0.6784 BFGS: 668 19:09:55 -1276.053765 0.6362 BFGS: 669 19:09:56 -1276.094622 0.5906 BFGS: 670 19:09:57 -1276.131322 0.5416 BFGS: 671 19:09:57 -1276.163620 0.4897 BFGS: 672 19:09:59 -1276.191251 0.4417 BFGS: 673 19:10:00 -1276.213925 0.3889 BFGS: 674 19:10:01 -1276.231307 0.3303 BFGS: 675 19:10:01 -1276.243339 0.2680 BFGS: 676 19:10:03 -1276.249149 0.1808 BFGS: 677 19:10:04 -1276.250529 0.1616 BFGS: 678 19:10:05 -1276.257329 0.1822 BFGS: 679 19:10:05 -1276.263425 0.2359 BFGS: 680 19:10:07 -1276.270306 0.2766 BFGS: 681 19:10:08 -1276.277240 0.3016 BFGS: 682 19:10:08 -1276.284821 0.3036 BFGS: 683 19:10:08 -1276.292544 0.3097 BFGS: 684 19:10:08 -1276.301118 0.3197 BFGS: 685 19:10:10 -1276.310465 0.3527 BFGS: 686 19:10:10 -1276.320333 0.3717 BFGS: 687 19:10:10 -1276.329977 0.3631 BFGS: 688 19:10:10 -1276.335969 0.3049 BFGS: 689 19:10:11 -1276.338791 0.2334 BFGS: 690 19:10:12 -1276.342006 0.1016 BFGS: 691 19:10:12 -1276.343086 0.0659 BFGS: 692 19:10:13 -1276.343629 0.0240 BFGS: 693 19:10:15 -1276.343789 0.0123 BFGS: 694 19:10:16 -1276.343818 0.0092 BFGS: 695 19:10:17 -1276.343823 0.0081 BFGS: 696 19:10:17 -1276.343826 0.0068 BFGS: 697 19:10:18 -1276.343830 0.0038 BFGS: 698 19:10:19 -1276.343832 0.0014 BFGS: 699 19:10:20 -1276.343832 0.0007 BFGS: 700 19:10:20 -1276.343832 0.0003 BFGS: 701 19:10:22 -1276.343832 0.0001 BFGS: 702 19:10:23 -1276.343832 0.0000 BFGS: 703 19:10:24 -1276.343832 0.0000 BFGS: 704 19:10:25 -1276.343832 0.0000 BFGS: 705 19:10:26 -1276.343832 0.0000 BFGS: 706 19:10:28 -1276.343832 0.0000 BFGS: 707 19:10:28 -1276.343832 0.0000 BFGS: 708 19:10:28 -1276.343832 0.0000 BFGS: 709 19:10:29 -1276.343832 0.0000 Minimization converged after 709 steps. Maximum force component: 4.247508902406739e-09 eV/Angstrom Maximum stress component: 1.8615919970071684e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.85597613e-02 5.58559761e-01 0.00000000e+00] [9.41440239e-01 4.41440239e-01 2.49883518e-33] [4.41440239e-01 5.85597613e-02 0.00000000e+00] [5.58559761e-01 9.41440239e-01 1.66589012e-33] [9.41440239e-01 5.58559761e-01 5.00000000e-01] [5.85597613e-02 4.41440239e-01 5.00000000e-01] [5.58559761e-01 5.85597613e-02 5.00000000e-01] [4.41440239e-01 9.41440239e-01 5.00000000e-01] [5.37502484e-01 3.75024835e-02 9.15265110e-01] [4.62497516e-01 9.62497516e-01 9.15265110e-01] [9.62497516e-01 5.37502484e-01 9.15265110e-01] [3.75024835e-02 4.62497516e-01 9.15265110e-01] [4.62497516e-01 3.75024835e-02 5.84734890e-01] [5.37502484e-01 9.62497516e-01 5.84734890e-01] [3.75024835e-02 5.37502484e-01 5.84734890e-01] [9.62497516e-01 4.62497516e-01 5.84734890e-01] [3.75024835e-02 5.37502484e-01 4.15265110e-01] [9.62497516e-01 4.62497516e-01 4.15265110e-01] [4.62497516e-01 3.75024835e-02 4.15265110e-01] [5.37502484e-01 9.62497516e-01 4.15265110e-01] [9.62497516e-01 5.37502484e-01 8.47348898e-02] [3.75024835e-02 4.62497516e-01 8.47348898e-02] [5.37502484e-01 3.75024835e-02 8.47348898e-02] [4.62497516e-01 9.62497516e-01 8.47348898e-02] [7.59849682e-01 9.47596928e-01 2.15232629e-01] [2.40150318e-01 5.24030717e-02 2.15232629e-01] [5.24030717e-02 7.59849682e-01 2.15232629e-01] [9.47596928e-01 2.40150318e-01 2.15232629e-01] [2.40150318e-01 9.47596928e-01 2.84767371e-01] [7.59849682e-01 5.24030717e-02 2.84767371e-01] [9.47596928e-01 7.59849682e-01 2.84767371e-01] [5.24030717e-02 2.40150318e-01 2.84767371e-01] [2.59849682e-01 4.47596928e-01 7.15232629e-01] [7.40150318e-01 5.52403072e-01 7.15232629e-01] [5.52403072e-01 2.59849682e-01 7.15232629e-01] [4.47596928e-01 7.40150318e-01 7.15232629e-01] [7.40150318e-01 4.47596928e-01 7.84767371e-01] [2.59849682e-01 5.52403072e-01 7.84767371e-01] [4.47596928e-01 2.59849682e-01 7.84767371e-01] [5.52403072e-01 7.40150318e-01 7.84767371e-01] [2.40150318e-01 5.24030717e-02 7.84767371e-01] [7.59849682e-01 9.47596928e-01 7.84767371e-01] [9.47596928e-01 2.40150318e-01 7.84767371e-01] [5.24030717e-02 7.59849682e-01 7.84767371e-01] [7.59849682e-01 5.24030717e-02 7.15232629e-01] [2.40150318e-01 9.47596928e-01 7.15232629e-01] [5.24030717e-02 2.40150318e-01 7.15232629e-01] [9.47596928e-01 7.59849682e-01 7.15232629e-01] [7.40150318e-01 5.52403072e-01 2.84767371e-01] [2.59849682e-01 4.47596928e-01 2.84767371e-01] [4.47596928e-01 7.40150318e-01 2.84767371e-01] [5.52403072e-01 2.59849682e-01 2.84767371e-01] [2.59849682e-01 5.52403072e-01 2.15232629e-01] [7.40150318e-01 4.47596928e-01 2.15232629e-01] [5.52403072e-01 7.40150318e-01 2.15232629e-01] [4.47596928e-01 2.59849682e-01 2.15232629e-01] [3.73439656e-01 0.00000000e+00 2.50000000e-01] [6.26560344e-01 0.00000000e+00 2.50000000e-01] [7.08564382e-33 3.73439656e-01 2.50000000e-01] [6.29877938e-33 6.26560344e-01 2.50000000e-01] [8.73439656e-01 5.00000000e-01 7.50000000e-01] [1.26560344e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.73439656e-01 7.50000000e-01] [5.00000000e-01 1.26560344e-01 7.50000000e-01] [6.26560344e-01 6.03673066e-32 7.50000000e-01] [3.73439656e-01 4.28246705e-32 7.50000000e-01] [0.00000000e+00 6.26560344e-01 7.50000000e-01] [0.00000000e+00 3.73439656e-01 7.50000000e-01] [1.26560344e-01 5.00000000e-01 2.50000000e-01] [8.73439656e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.26560344e-01 2.50000000e-01] [5.00000000e-01 8.73439656e-01 2.50000000e-01] [3.40484608e-01 8.40484608e-01 6.41372318e-01] [6.59515392e-01 1.59515392e-01 6.41372318e-01] [1.59515392e-01 3.40484608e-01 6.41372318e-01] [8.40484608e-01 6.59515392e-01 6.41372318e-01] [6.59515392e-01 8.40484608e-01 8.58627682e-01] [3.40484608e-01 1.59515392e-01 8.58627682e-01] [8.40484608e-01 3.40484608e-01 8.58627682e-01] [1.59515392e-01 6.59515392e-01 8.58627682e-01] [8.40484608e-01 3.40484608e-01 1.41372318e-01] [1.59515392e-01 6.59515392e-01 1.41372318e-01] [6.59515392e-01 8.40484608e-01 1.41372318e-01] [3.40484608e-01 1.59515392e-01 1.41372318e-01] [1.59515392e-01 3.40484608e-01 3.58627682e-01] [8.40484608e-01 6.59515392e-01 3.58627682e-01] [3.40484608e-01 8.40484608e-01 3.58627682e-01] [6.59515392e-01 1.59515392e-01 3.58627682e-01]] cellpar = Cell([[11.944680192945327, -7.757166113910159e-35, 7.396096040056303e-32], [-6.615807431345907e-35, 11.944680192945683, -6.528276092250431e-17], [-1.3134005973923367e-31, -4.744291664282534e-17, 7.399018399177159]]) forces = [[ 3.06237465e-29 2.59124009e-29 2.91839818e-29] [ 1.88453825e-29 -1.12277587e-46 1.75103891e-29] [ 3.06237465e-29 -4.94691290e-29 -1.67807895e-29] [-4.94691290e-29 -4.71134561e-29 -5.83679635e-30] [ 4.24021105e-29 -2.82680737e-29 -1.75103891e-29] [ 1.88453825e-29 -1.88453825e-29 1.16735927e-29] [-4.71134561e-29 9.42269123e-30 -4.66943708e-29] [-4.71134561e-29 -3.76907649e-29 4.08575745e-29] [-2.88647705e-09 -2.88647705e-09 1.57758256e-26] [ 2.88647705e-09 2.88647705e-09 -1.57758256e-26] [ 2.88647705e-09 -2.88647705e-09 1.57758256e-26] [-2.88647705e-09 2.88647705e-09 -1.57758256e-26] [ 2.88647705e-09 -2.88647705e-09 1.57758256e-26] [-2.88647705e-09 2.88647705e-09 -1.57758256e-26] [-2.88647705e-09 -2.88647705e-09 1.57758256e-26] [ 2.88647705e-09 2.88647705e-09 -1.57758256e-26] [ 4.61461113e-10 4.61461113e-10 3.93614340e-09] [-4.61461113e-10 -4.61461113e-10 3.93614340e-09] [-4.61461113e-10 4.61461113e-10 3.93614340e-09] [ 4.61461113e-10 -4.61461113e-10 3.93614340e-09] [-4.61461113e-10 4.61461113e-10 -3.93614340e-09] [ 4.61461113e-10 -4.61461113e-10 -3.93614340e-09] [ 4.61461113e-10 4.61461113e-10 -3.93614340e-09] [-4.61461113e-10 -4.61461113e-10 -3.93614340e-09] [ 4.61461113e-10 4.61461113e-10 3.93614340e-09] [-4.61461113e-10 -4.61461113e-10 3.93614340e-09] [-4.61461113e-10 4.61461113e-10 3.93614340e-09] [ 4.61461113e-10 -4.61461113e-10 3.93614340e-09] [-4.61461113e-10 4.61461113e-10 -3.93614340e-09] [ 4.61461113e-10 -4.61461113e-10 -3.93614340e-09] [ 4.61461113e-10 4.61461113e-10 -3.93614340e-09] [-4.61461113e-10 -4.61461113e-10 -3.93614340e-09] [ 1.15069326e-09 -1.06404298e-09 -7.34501934e-10] [-1.15069326e-09 1.06404298e-09 -7.34501934e-10] [ 1.06404298e-09 1.15069326e-09 -7.34501934e-10] [-1.06404298e-09 -1.15069326e-09 -7.34501934e-10] [-1.15069326e-09 -1.06404298e-09 7.34501934e-10] [ 1.15069326e-09 1.06404298e-09 7.34501934e-10] [-1.06404298e-09 1.15069326e-09 7.34501934e-10] [ 1.06404298e-09 -1.15069326e-09 7.34501934e-10] [ 1.15069326e-09 -1.06404298e-09 -7.34501934e-10] [-1.15069326e-09 1.06404298e-09 -7.34501934e-10] [ 1.06404298e-09 1.15069326e-09 -7.34501934e-10] [-1.06404298e-09 -1.15069326e-09 -7.34501934e-10] [-1.15069326e-09 -1.06404298e-09 7.34501934e-10] [ 1.15069326e-09 1.06404298e-09 7.34501934e-10] [-1.06404298e-09 1.15069326e-09 7.34501934e-10] [ 1.06404298e-09 -1.15069326e-09 7.34501934e-10] [-1.15069326e-09 1.06404298e-09 7.34501934e-10] [ 1.15069326e-09 -1.06404298e-09 7.34501934e-10] [-1.06404298e-09 -1.15069326e-09 7.34501934e-10] [ 1.06404298e-09 1.15069326e-09 7.34501934e-10] [ 1.15069326e-09 1.06404298e-09 -7.34501934e-10] [-1.15069326e-09 -1.06404298e-09 -7.34501934e-10] [ 1.06404298e-09 -1.15069326e-09 -7.34501934e-10] [-1.06404298e-09 1.15069326e-09 -7.34501934e-10] [-1.15069326e-09 1.06404298e-09 7.34501934e-10] [ 1.15069326e-09 -1.06404298e-09 7.34501934e-10] [-1.06404298e-09 -1.15069326e-09 7.34501934e-10] [ 1.06404298e-09 1.15069326e-09 7.34501934e-10] [ 1.15069326e-09 1.06404298e-09 -7.34501934e-10] [-1.15069326e-09 -1.06404298e-09 -7.34501934e-10] [ 1.06404298e-09 -1.15069326e-09 -7.34501934e-10] [-1.06404298e-09 1.15069326e-09 -7.34501934e-10] [ 2.81342248e-09 2.82680737e-29 1.45919909e-29] [-2.81342248e-09 -9.42269123e-30 -1.16735927e-29] [ 9.42269123e-30 2.81342248e-09 -1.53473673e-26] [ 3.29794193e-29 -2.81342248e-09 1.53882249e-26] [ 2.81342248e-09 3.29794193e-29 3.50207781e-29] [-2.81342248e-09 5.18248018e-29 -1.74208776e-41] [ 9.42269123e-30 2.81342248e-09 -1.53532041e-26] [ 1.88453825e-29 -2.81342248e-09 1.53765513e-26] [-2.81342248e-09 -1.88453825e-29 -1.16735927e-29] [ 2.81342248e-09 -3.29794193e-29 -2.33471854e-29] [ 1.88453825e-29 -2.81342248e-09 1.53532041e-26] [ 2.82680737e-29 2.81342248e-09 -1.54465928e-26] [-2.81342248e-09 -2.35567281e-29 -6.42047599e-29] [ 2.81342248e-09 -5.19720313e-29 4.66943708e-29] [-1.88453825e-29 -2.81342248e-09 1.53298569e-26] [ 1.88453825e-29 2.81342248e-09 -1.53998984e-26] [-8.27995726e-10 -8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 -8.27995726e-10 -4.24750890e-09] [-8.27995726e-10 8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 -8.27995726e-10 4.24750890e-09] [-8.27995726e-10 8.27995726e-10 4.24750890e-09] [-8.27995726e-10 -8.27995726e-10 4.24750890e-09] [ 8.27995726e-10 8.27995726e-10 4.24750890e-09] [-8.27995726e-10 -8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 -8.27995726e-10 -4.24750890e-09] [-8.27995726e-10 8.27995726e-10 -4.24750890e-09] [ 8.27995726e-10 -8.27995726e-10 4.24750890e-09] [-8.27995726e-10 8.27995726e-10 4.24750890e-09] [-8.27995726e-10 -8.27995726e-10 4.24750890e-09] [ 8.27995726e-10 8.27995726e-10 4.24750890e-09]] stress = [ 2.76641907e-12 2.76641907e-12 1.86159200e-10 2.05493842e-26 -1.00416325e-32 -1.11484516e-48] energy per atom = -13.295248252893728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0