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 17:15:55 -490.578144 24.031141 BFGS: 1 17:15:55 -551.629712 20.190482 BFGS: 2 17:15:56 -593.737977 13.624389 BFGS: 3 17:15:57 -625.249871 11.658230 BFGS: 4 17:15:57 -643.133633 7.707232 BFGS: 5 17:15:58 -657.274510 6.103508 BFGS: 6 17:15:59 -667.455376 4.225429 BFGS: 7 17:15:59 -675.114602 2.842893 BFGS: 8 17:16:00 -681.488184 3.801274 BFGS: 9 17:16:00 -686.989985 4.544961 BFGS: 10 17:16:00 -691.705308 5.019395 BFGS: 11 17:16:01 -695.634075 5.246833 BFGS: 12 17:16:03 -699.024146 5.397485 BFGS: 13 17:16:04 -702.212119 5.593241 BFGS: 14 17:16:04 -705.352369 5.706057 BFGS: 15 17:16:05 -708.427846 5.824389 BFGS: 16 17:16:05 -711.438879 5.905338 BFGS: 17 17:16:06 -714.386283 5.957412 BFGS: 18 17:16:07 -717.276436 5.998934 BFGS: 19 17:16:08 -720.119552 6.015830 BFGS: 20 17:16:08 -722.916854 6.020362 BFGS: 21 17:16:09 -725.664969 6.014127 BFGS: 22 17:16:09 -728.354904 5.996804 BFGS: 23 17:16:10 -730.972129 5.967009 BFGS: 24 17:16:11 -733.500031 5.922848 BFGS: 25 17:16:11 -735.929402 5.861510 BFGS: 26 17:16:11 -738.248936 5.780699 BFGS: 27 17:16:11 -740.471481 5.686916 BFGS: 28 17:16:11 -742.610985 5.551607 BFGS: 29 17:16:12 -744.691443 5.395627 BFGS: 30 17:16:12 -746.721132 5.197315 BFGS: 31 17:16:13 -748.734307 4.968261 BFGS: 32 17:16:14 -750.744012 4.734829 BFGS: 33 17:16:15 -752.777289 4.602438 BFGS: 34 17:16:16 -754.852727 4.471517 BFGS: 35 17:16:16 -756.962254 4.343993 BFGS: 36 17:16:18 -759.261199 4.320966 BFGS: 37 17:16:18 -762.000414 4.654325 BFGS: 38 17:16:19 -765.642309 5.241852 BFGS: 39 17:16:19 -770.895917 6.367241 BFGS: 40 17:16:20 -777.222631 7.999052 BFGS: 41 17:16:21 -785.009467 10.122844 BFGS: 42 17:16:22 -794.556709 12.430584 BFGS: 43 17:16:23 -805.574115 13.534612 BFGS: 44 17:16:23 -815.500121 8.529658 BFGS: 45 17:16:24 -816.330316 16.561099 BFGS: 46 17:16:24 -819.859577 2.926977 BFGS: 47 17:16:25 -821.134680 2.795751 BFGS: 48 17:16:26 -822.322849 2.714606 BFGS: 49 17:16:27 -823.506961 2.714417 BFGS: 50 17:16:27 -824.675908 2.751904 BFGS: 51 17:16:28 -825.820323 2.808524 BFGS: 52 17:16:29 -826.934679 2.874669 BFGS: 53 17:16:30 -828.016236 2.945037 BFGS: 54 17:16:30 -829.064320 3.016939 BFGS: 55 17:16:31 -830.079368 3.087963 BFGS: 56 17:16:31 -831.062119 3.157466 BFGS: 57 17:16:32 -832.014017 3.224967 BFGS: 58 17:16:32 -832.936950 3.290130 BFGS: 59 17:16:33 -833.833137 3.352805 BFGS: 60 17:16:34 -834.705028 3.412962 BFGS: 61 17:16:34 -835.555212 3.470651 BFGS: 62 17:16:35 -836.386337 3.525975 BFGS: 63 17:16:35 -837.201031 3.579070 BFGS: 64 17:16:36 -838.001830 3.630091 BFGS: 65 17:16:36 -838.791120 3.679200 BFGS: 66 17:16:37 -839.572525 3.727146 BFGS: 67 17:16:37 -840.348098 3.773016 BFGS: 68 17:16:38 -841.117880 3.817457 BFGS: 69 17:16:38 -841.883103 3.860593 BFGS: 70 17:16:39 -842.645201 3.898681 BFGS: 71 17:16:39 -843.406572 3.939666 BFGS: 72 17:16:40 -844.165628 3.979351 BFGS: 73 17:16:40 -844.922727 4.017873 BFGS: 74 17:16:41 -845.678068 4.055227 BFGS: 75 17:16:42 -846.431704 4.091392 BFGS: 76 17:16:42 -847.183556 4.126340 BFGS: 77 17:16:43 -847.933430 4.160038 BFGS: 78 17:16:43 -848.681036 4.192451 BFGS: 79 17:16:43 -849.426009 4.223544 BFGS: 80 17:16:43 -850.168534 4.263796 BFGS: 81 17:16:43 -850.906768 4.288049 BFGS: 82 17:16:43 -851.643544 4.455907 BFGS: 83 17:16:43 -852.375963 4.621949 BFGS: 84 17:16:43 -853.103275 4.786189 BFGS: 85 17:16:43 -853.824644 4.947754 BFGS: 86 17:16:43 -854.539934 5.106709 BFGS: 87 17:16:43 -855.248747 5.262593 BFGS: 88 17:16:44 -855.950803 5.415022 BFGS: 89 17:16:44 -856.645913 5.563677 BFGS: 90 17:16:44 -857.333983 5.708302 BFGS: 91 17:16:44 -858.015003 5.848693 BFGS: 92 17:16:44 -858.689051 5.984706 BFGS: 93 17:16:44 -859.356280 6.116251 BFGS: 94 17:16:44 -860.017668 6.240923 BFGS: 95 17:16:44 -860.672615 6.363197 BFGS: 96 17:16:44 -861.321592 6.481223 BFGS: 97 17:16:44 -861.964917 6.594922 BFGS: 98 17:16:44 -862.602958 6.704367 BFGS: 99 17:16:44 -863.236107 6.809682 BFGS: 100 17:16:45 -863.864763 6.911013 BFGS: 101 17:16:45 -864.489327 7.008523 BFGS: 102 17:16:45 -865.110188 7.102385 BFGS: 103 17:16:45 -865.727828 7.192686 BFGS: 104 17:16:45 -866.342334 7.279619 BFGS: 105 17:16:45 -866.954150 7.363325 BFGS: 106 17:16:45 -867.563726 7.444158 BFGS: 107 17:16:45 -868.171317 7.522268 BFGS: 108 17:16:45 -868.777177 7.597806 BFGS: 109 17:16:46 -869.381542 7.670926 BFGS: 110 17:16:46 -869.984627 7.741772 BFGS: 111 17:16:47 -870.586629 7.810482 BFGS: 112 17:16:48 -871.187724 7.877186 BFGS: 113 17:16:48 -871.788073 7.942005 BFGS: 114 17:16:49 -872.387818 8.005052 BFGS: 115 17:16:50 -872.987086 8.066433 BFGS: 116 17:16:50 -873.585988 8.126244 BFGS: 117 17:16:51 -874.184623 8.184575 BFGS: 118 17:16:51 -874.783077 8.241506 BFGS: 119 17:16:52 -875.381423 8.297114 BFGS: 120 17:16:52 -875.979983 8.353173 BFGS: 121 17:16:53 -876.577947 8.406335 BFGS: 122 17:16:53 -877.176013 8.458374 BFGS: 123 17:16:54 -877.774165 8.509341 BFGS: 124 17:16:54 -878.372695 8.559273 BFGS: 125 17:16:55 -878.970214 8.610640 BFGS: 126 17:16:55 -879.567424 8.658252 BFGS: 127 17:16:56 -880.164888 8.704899 BFGS: 128 17:16:57 -880.762567 8.750672 BFGS: 129 17:16:57 -881.360444 8.795592 BFGS: 130 17:16:57 -881.958499 8.839665 BFGS: 131 17:16:58 -882.556710 8.882892 BFGS: 132 17:16:58 -883.155070 8.918132 BFGS: 133 17:16:59 -883.753227 8.960054 BFGS: 134 17:16:59 -884.351504 9.001030 BFGS: 135 17:17:00 -884.949803 9.041095 BFGS: 136 17:17:00 -885.548087 9.080256 BFGS: 137 17:17:01 -886.146318 9.118513 BFGS: 138 17:17:01 -886.744455 9.155863 BFGS: 139 17:17:01 -887.342451 9.192298 BFGS: 140 17:17:02 -887.940257 9.227810 BFGS: 141 17:17:02 -888.537819 9.262388 BFGS: 142 17:17:03 -889.135082 9.296019 BFGS: 143 17:17:03 -889.731987 9.328689 BFGS: 144 17:17:04 -890.328677 9.360383 BFGS: 145 17:17:05 -890.925203 9.391357 BFGS: 146 17:17:06 -891.521072 9.421302 BFGS: 147 17:17:07 -892.116525 9.450135 BFGS: 148 17:17:07 -892.711209 9.477944 BFGS: 149 17:17:08 -893.305072 9.504671 BFGS: 150 17:17:09 -893.898063 9.530302 BFGS: 151 17:17:10 -894.490122 9.554829 BFGS: 152 17:17:11 -895.081193 9.578250 BFGS: 153 17:17:12 -895.671574 9.596366 BFGS: 154 17:17:14 -896.261878 9.618065 BFGS: 155 17:17:15 -896.851004 9.638460 BFGS: 156 17:17:16 -897.438844 9.657652 BFGS: 157 17:17:16 -898.025796 9.675674 BFGS: 158 17:17:17 -898.611007 9.692366 BFGS: 159 17:17:17 -899.194618 9.707779 BFGS: 160 17:17:18 -899.776581 9.722010 BFGS: 161 17:17:19 -900.356912 9.735106 BFGS: 162 17:17:19 -900.935638 9.747106 BFGS: 163 17:17:20 -901.512796 9.758049 BFGS: 164 17:17:21 -902.088431 9.767970 BFGS: 165 17:17:21 -902.662602 9.776910 BFGS: 166 17:17:22 -903.235380 9.784906 BFGS: 167 17:17:22 -903.806851 9.791997 BFGS: 168 17:17:23 -904.377120 9.798222 BFGS: 169 17:17:23 -904.946316 9.803618 BFGS: 170 17:17:24 -905.514594 9.808222 BFGS: 171 17:17:24 -906.082160 9.812073 BFGS: 172 17:17:25 -906.649311 9.815209 BFGS: 173 17:17:26 -907.217935 9.825025 BFGS: 174 17:17:26 -907.786872 9.826997 BFGS: 175 17:17:27 -908.355335 9.828455 BFGS: 176 17:17:27 -908.923350 9.829332 BFGS: 177 17:17:28 -909.490839 9.829591 BFGS: 178 17:17:28 -910.057709 9.829202 BFGS: 179 17:17:29 -910.623850 9.828144 BFGS: 180 17:17:29 -911.189134 9.826397 BFGS: 181 17:17:30 -911.753414 9.823949 BFGS: 182 17:17:31 -912.316524 9.820791 BFGS: 183 17:17:31 -912.878273 9.816915 BFGS: 184 17:17:32 -913.438450 9.812318 BFGS: 185 17:17:32 -913.996814 9.807002 BFGS: 186 17:17:33 -914.553097 9.800971 BFGS: 187 17:17:33 -915.107002 9.794234 BFGS: 188 17:17:34 -915.658197 9.786802 BFGS: 189 17:17:35 -916.206315 9.778694 BFGS: 190 17:17:35 -916.750950 9.769933 BFGS: 191 17:17:36 -917.291653 9.760548 BFGS: 192 17:17:36 -917.827934 9.750573 BFGS: 193 17:17:37 -918.359253 9.740052 BFGS: 194 17:17:38 -918.885195 9.733498 BFGS: 195 17:17:38 -919.406475 9.722644 BFGS: 196 17:17:39 -919.922135 9.703074 BFGS: 197 17:17:39 -920.432724 9.690355 BFGS: 198 17:17:40 -920.937611 9.676932 BFGS: 199 17:17:40 -921.436450 9.662834 BFGS: 200 17:17:41 -921.929018 9.648099 BFGS: 201 17:17:41 -922.415198 9.632776 BFGS: 202 17:17:42 -922.895194 9.617325 BFGS: 203 17:17:43 -923.366078 9.600967 BFGS: 204 17:17:44 -923.831973 9.584093 BFGS: 205 17:17:45 -924.294432 9.566705 BFGS: 206 17:17:45 -924.755781 9.548756 BFGS: 207 17:17:46 -925.219279 9.530149 BFGS: 208 17:17:47 -925.689286 9.510723 BFGS: 209 17:17:48 -926.167985 9.490397 BFGS: 210 17:17:49 -926.664821 9.468739 BFGS: 211 17:17:50 -927.185022 9.445454 BFGS: 212 17:17:51 -927.732849 9.420319 BFGS: 213 17:17:52 -928.277840 9.391436 BFGS: 214 17:17:53 -928.787750 9.367413 BFGS: 215 17:17:53 -929.289401 9.343502 BFGS: 216 17:17:54 -929.768382 9.320474 BFGS: 217 17:17:54 -930.226023 9.298325 BFGS: 218 17:17:55 -930.829550 9.267664 BFGS: 219 17:17:56 -931.474430 9.232326 BFGS: 220 17:17:57 -932.106477 9.196991 BFGS: 221 17:17:58 -932.747114 9.161431 BFGS: 222 17:17:58 -933.396428 9.125957 BFGS: 223 17:17:59 -934.056180 9.090623 BFGS: 224 17:17:59 -934.726277 9.055469 BFGS: 225 17:18:00 -935.407204 9.023289 BFGS: 226 17:18:00 -936.095173 8.988570 BFGS: 227 17:18:01 -936.799691 8.953952 BFGS: 228 17:18:01 -937.516879 8.919415 BFGS: 229 17:18:01 -938.246597 8.884888 BFGS: 230 17:18:02 -938.989185 8.850314 BFGS: 231 17:18:02 -939.745008 8.815636 BFGS: 232 17:18:03 -940.514383 8.780797 BFGS: 233 17:18:03 -941.297553 8.745736 BFGS: 234 17:18:04 -942.094657 8.710394 BFGS: 235 17:18:04 -942.905702 8.674706 BFGS: 236 17:18:04 -943.730643 8.646498 BFGS: 237 17:18:05 -944.571443 8.609720 BFGS: 238 17:18:05 -945.425377 8.572458 BFGS: 239 17:18:05 -946.291183 8.534620 BFGS: 240 17:18:05 -947.168052 8.496143 BFGS: 241 17:18:06 -948.054963 8.456974 BFGS: 242 17:18:06 -948.968314 8.416975 BFGS: 243 17:18:06 -949.863226 8.376117 BFGS: 244 17:18:06 -950.783659 8.334481 BFGS: 245 17:18:07 -951.695665 8.291961 BFGS: 246 17:18:07 -952.627502 8.248537 BFGS: 247 17:18:08 -953.550889 8.204183 BFGS: 248 17:18:08 -954.498194 8.158786 BFGS: 249 17:18:08 -955.429715 8.112458 BFGS: 250 17:18:09 -956.403095 8.064846 BFGS: 251 17:18:09 -957.334325 8.016525 BFGS: 252 17:18:09 -958.370210 7.966133 BFGS: 253 17:18:10 -959.278017 7.916101 BFGS: 254 17:18:10 -960.581706 7.936288 BFGS: 255 17:18:10 -961.484229 7.986701 BFGS: 256 17:18:11 -963.196976 8.127230 BFGS: 257 17:18:11 -964.683592 8.231873 BFGS: 258 17:18:11 -966.364020 8.350344 BFGS: 259 17:18:11 -967.916710 8.452583 BFGS: 260 17:18:11 -969.666268 8.569676 BFGS: 261 17:18:11 -971.274322 8.675912 BFGS: 262 17:18:12 -973.211206 8.803344 BFGS: 263 17:18:12 -974.841891 8.902307 BFGS: 264 17:18:13 -977.043375 9.044294 BFGS: 265 17:18:13 -978.729559 9.142737 BFGS: 266 17:18:14 -981.420685 9.313477 BFGS: 267 17:18:14 -983.233650 9.415474 BFGS: 268 17:18:15 -986.687178 9.627271 BFGS: 269 17:18:15 -988.799455 9.741696 BFGS: 270 17:18:16 -992.996778 9.982443 BFGS: 271 17:18:16 -995.597442 10.116499 BFGS: 272 17:18:16 -1000.322404 11.069311 BFGS: 273 17:18:17 -1003.581426 11.900177 BFGS: 274 17:18:17 -1008.653534 13.280205 BFGS: 275 17:18:18 -1012.634317 14.296716 BFGS: 276 17:18:19 -1018.295993 15.778930 BFGS: 277 17:18:20 -1023.215238 16.994719 BFGS: 278 17:18:20 -1029.673371 18.567307 BFGS: 279 17:18:21 -1035.839993 19.966030 BFGS: 280 17:18:22 -1043.630869 21.634903 BFGS: 281 17:18:22 -1051.626699 23.128567 BFGS: 282 17:18:23 -1062.076374 24.677189 BFGS: 283 17:18:24 -1074.786973 25.696624 BFGS: 284 17:18:24 -1089.590518 24.853236 BFGS: 285 17:18:25 -1101.485668 21.026026 BFGS: 286 17:18:25 -1104.270170 19.683979 BFGS: 287 17:18:26 -1105.843331 19.022541 BFGS: 288 17:18:27 -1107.105921 18.552970 BFGS: 289 17:18:28 -1108.223535 18.183327 BFGS: 290 17:18:28 -1109.242711 17.877649 BFGS: 291 17:18:29 -1110.208112 17.608512 BFGS: 292 17:18:29 -1111.129856 17.370761 BFGS: 293 17:18:30 -1112.017334 17.157681 BFGS: 294 17:18:30 -1112.877884 16.964260 BFGS: 295 17:18:31 -1113.716867 16.785969 BFGS: 296 17:18:31 -1114.537951 16.620082 BFGS: 297 17:18:32 -1115.343994 16.464411 BFGS: 298 17:18:32 -1116.137213 16.317262 BFGS: 299 17:18:33 -1116.919372 16.177305 BFGS: 300 17:18:33 -1117.691898 16.043483 BFGS: 301 17:18:34 -1118.455968 15.914945 BFGS: 302 17:18:34 -1119.212788 15.791006 BFGS: 303 17:18:34 -1119.958141 15.676208 BFGS: 304 17:18:35 -1120.701211 15.561357 BFGS: 305 17:18:35 -1121.439356 15.449256 BFGS: 306 17:18:36 -1122.172989 15.339716 BFGS: 307 17:18:36 -1122.902515 15.232554 BFGS: 308 17:18:37 -1123.628311 15.127597 BFGS: 309 17:18:37 -1124.350722 15.024686 BFGS: 310 17:18:38 -1125.070069 14.923677 BFGS: 311 17:18:38 -1125.786648 14.824438 BFGS: 312 17:18:39 -1126.500733 14.726851 BFGS: 313 17:18:39 -1127.212575 14.630806 BFGS: 314 17:18:40 -1127.922409 14.536202 BFGS: 315 17:18:40 -1128.630452 14.442948 BFGS: 316 17:18:41 -1129.336907 14.350959 BFGS: 317 17:18:41 -1130.041961 14.260157 BFGS: 318 17:18:41 -1130.745789 14.170466 BFGS: 319 17:18:42 -1131.448554 14.081820 BFGS: 320 17:18:42 -1132.150411 13.994153 BFGS: 321 17:18:42 -1132.851502 13.907403 BFGS: 322 17:18:43 -1133.551961 13.821514 BFGS: 323 17:18:43 -1134.251915 13.736430 BFGS: 324 17:18:44 -1134.951481 13.652098 BFGS: 325 17:18:44 -1135.650772 13.568470 BFGS: 326 17:18:45 -1136.349892 13.485497 BFGS: 327 17:18:45 -1137.048939 13.403133 BFGS: 328 17:18:46 -1137.748006 13.321333 BFGS: 329 17:18:46 -1138.447179 13.240057 BFGS: 330 17:18:47 -1139.146541 13.159262 BFGS: 331 17:18:47 -1139.846168 13.078909 BFGS: 332 17:18:48 -1140.546143 12.998960 BFGS: 333 17:18:48 -1141.246458 12.922092 BFGS: 334 17:18:49 -1141.951628 12.839824 BFGS: 335 17:18:49 -1142.653830 12.761459 BFGS: 336 17:18:49 -1143.356919 12.682607 BFGS: 337 17:18:50 -1144.060461 12.604094 BFGS: 338 17:18:50 -1144.764656 12.525718 BFGS: 339 17:18:50 -1145.469528 12.447496 BFGS: 340 17:18:50 -1146.175128 12.369392 BFGS: 341 17:18:51 -1146.881494 12.291385 BFGS: 342 17:18:51 -1147.588663 12.213448 BFGS: 343 17:18:51 -1148.296667 12.139099 BFGS: 344 17:18:52 -1149.005536 12.140743 BFGS: 345 17:18:52 -1149.715297 12.142245 BFGS: 346 17:18:52 -1150.425975 12.143599 BFGS: 347 17:18:53 -1151.137590 12.144797 BFGS: 348 17:18:53 -1151.850162 12.145834 BFGS: 349 17:18:54 -1152.563706 12.146701 BFGS: 350 17:18:54 -1153.278407 12.150392 BFGS: 351 17:18:55 -1153.994065 12.150933 BFGS: 352 17:18:55 -1154.710806 12.151224 BFGS: 353 17:18:56 -1155.428271 12.151286 BFGS: 354 17:18:56 -1156.146485 12.151109 BFGS: 355 17:18:56 -1156.865442 12.150687 BFGS: 356 17:18:56 -1157.585144 12.150014 BFGS: 357 17:18:57 -1158.305705 12.150284 BFGS: 358 17:18:57 -1159.029359 12.149330 BFGS: 359 17:18:57 -1159.750885 12.147878 BFGS: 360 17:18:57 -1160.474258 12.146164 BFGS: 361 17:18:57 -1161.198072 12.144132 BFGS: 362 17:18:58 -1161.922767 12.141798 BFGS: 363 17:18:58 -1162.648187 12.141341 BFGS: 364 17:18:59 -1163.372010 12.138215 BFGS: 365 17:18:59 -1164.100450 12.134960 BFGS: 366 17:19:00 -1164.827971 12.131296 BFGS: 367 17:19:01 -1165.556697 12.127316 BFGS: 368 17:19:02 -1166.285836 12.122973 BFGS: 369 17:19:02 -1167.015677 12.118271 BFGS: 370 17:19:03 -1167.746232 12.120780 BFGS: 371 17:19:03 -1168.479209 12.115466 BFGS: 372 17:19:04 -1169.211258 12.109644 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BFGS: 613 17:21:17 -1272.759863 3.142550 BFGS: 614 17:21:17 -1272.990828 1.642375 BFGS: 615 17:21:17 -1273.117036 1.083835 BFGS: 616 17:21:17 -1273.205359 0.956279 BFGS: 617 17:21:17 -1273.287314 0.973240 BFGS: 618 17:21:17 -1273.363233 0.986746 BFGS: 619 17:21:17 -1273.434467 0.997554 BFGS: 620 17:21:18 -1273.500531 1.006288 BFGS: 621 17:21:18 -1273.561653 1.013474 BFGS: 622 17:21:18 -1273.617767 1.019478 BFGS: 623 17:21:18 -1273.669039 1.024587 BFGS: 624 17:21:18 -1273.715599 1.028990 BFGS: 625 17:21:18 -1273.757662 1.032833 BFGS: 626 17:21:18 -1273.795466 1.036209 BFGS: 627 17:21:18 -1273.829304 1.039181 BFGS: 628 17:21:19 -1273.859520 1.041776 BFGS: 629 17:21:19 -1273.886532 1.043995 BFGS: 630 17:21:19 -1273.910838 1.045811 BFGS: 631 17:21:19 -1273.933044 1.047168 BFGS: 632 17:21:19 -1273.953874 1.047977 BFGS: 633 17:21:19 -1273.974302 1.048121 BFGS: 634 17:21:19 -1273.994860 1.046935 BFGS: 635 17:21:19 -1274.016837 1.045352 BFGS: 636 17:21:19 -1274.040730 1.042201 BFGS: 637 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-1275.670503 0.865168 BFGS: 662 17:21:31 -1275.734583 0.841093 BFGS: 663 17:21:31 -1275.795865 0.814882 BFGS: 664 17:21:31 -1275.854228 0.785126 BFGS: 665 17:21:32 -1275.909468 0.752405 BFGS: 666 17:21:32 -1275.961403 0.716492 BFGS: 667 17:21:32 -1276.009829 0.677453 BFGS: 668 17:21:33 -1276.054542 0.635193 BFGS: 669 17:21:34 -1276.095322 0.589629 BFGS: 670 17:21:35 -1276.131942 0.540598 BFGS: 671 17:21:35 -1276.164158 0.488893 BFGS: 672 17:21:36 -1276.191703 0.440784 BFGS: 673 17:21:37 -1276.214287 0.387984 BFGS: 674 17:21:38 -1276.231575 0.329290 BFGS: 675 17:21:39 -1276.243515 0.266790 BFGS: 676 17:21:39 -1276.249220 0.179191 BFGS: 677 17:21:40 -1276.250584 0.161134 BFGS: 678 17:21:41 -1276.257625 0.183139 BFGS: 679 17:21:42 -1276.263812 0.237017 BFGS: 680 17:21:43 -1276.270572 0.277638 BFGS: 681 17:21:44 -1276.277324 0.302732 BFGS: 682 17:21:45 -1276.284898 0.305332 BFGS: 683 17:21:45 -1276.292623 0.312484 BFGS: 684 17:21:46 -1276.301261 0.324105 BFGS: 685 17:21:46 -1276.310723 0.357670 BFGS: 686 17:21:47 -1276.320725 0.376165 BFGS: 687 17:21:47 -1276.330431 0.364986 BFGS: 688 17:21:48 -1276.336118 0.303762 BFGS: 689 17:21:48 -1276.338927 0.228918 BFGS: 690 17:21:49 -1276.342041 0.102740 BFGS: 691 17:21:49 -1276.343117 0.066399 BFGS: 692 17:21:50 -1276.343643 0.023841 BFGS: 693 17:21:51 -1276.343792 0.012133 BFGS: 694 17:21:51 -1276.343819 0.009001 BFGS: 695 17:21:51 -1276.343823 0.008123 BFGS: 696 17:21:52 -1276.343827 0.006741 BFGS: 697 17:21:52 -1276.343830 0.003646 BFGS: 698 17:21:53 -1276.343832 0.001382 BFGS: 699 17:21:53 -1276.343832 0.000679 BFGS: 700 17:21:53 -1276.343832 0.000260 BFGS: 701 17:21:54 -1276.343832 0.000114 BFGS: 702 17:21:54 -1276.343832 0.000029 BFGS: 703 17:21:55 -1276.343832 0.000009 BFGS: 704 17:21:55 -1276.343832 0.000003 BFGS: 705 17:21:55 -1276.343832 0.000001 BFGS: 706 17:21:56 -1276.343832 0.000000 BFGS: 707 17:21:56 -1276.343832 0.000000 BFGS: 708 17:21:56 -1276.343832 0.000000 BFGS: 709 17:21:57 -1276.343832 0.000000 Minimization converged after 709 steps. Maximum force component: 4.548879500818906e-09 eV/Angstrom Maximum stress component: 1.9722483909501992e-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 9.99534072e-33] [4.41440239e-01 5.85597613e-02 0.00000000e+00] [5.58559761e-01 9.41440239e-01 2.83201320e-32] [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 6.19151862e-33 2.50000000e-01] [6.26560344e-01 0.00000000e+00 2.50000000e-01] [7.36482379e-33 3.73439656e-01 2.50000000e-01] [7.33727123e-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 0.00000000e+00 7.50000000e-01] [3.73439656e-01 0.00000000e+00 7.50000000e-01] [1.03162114e-32 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([[11.944680192968601, 7.371925608329791e-35, 1.6916076240461e-31], [4.754613794398187e-35, 11.944680192968887, 8.613352738320676e-17], [-1.2868915295530464e-31, 6.867427861857942e-17, 7.399018399164984]]) forces = [[ 3.76907649e-29 1.88453825e-29 1.35894745e-46] [ 4.71134561e-29 -1.88453825e-29 5.83679635e-30] [ 2.82680737e-29 -1.88453825e-29 -1.35894745e-46] [ 1.88453825e-29 -9.42269123e-30 -5.83679635e-30] [ 5.65361474e-29 -1.88453825e-29 1.16735927e-29] [ 4.71134561e-29 1.88453825e-29 -5.83679635e-30] [-2.82680737e-29 -1.74462717e-64 -4.00332936e-61] [-1.88453825e-29 1.41340368e-29 5.83679635e-30] [-3.22516359e-09 -3.22516359e-09 -2.32567730e-26] [ 3.22516359e-09 3.22516359e-09 2.32567730e-26] [ 3.22516359e-09 -3.22516359e-09 -2.32567730e-26] [-3.22516359e-09 3.22516359e-09 2.32567730e-26] [ 3.22516359e-09 -3.22516359e-09 -2.32567730e-26] [-3.22516359e-09 3.22516359e-09 2.32567730e-26] [-3.22516359e-09 -3.22516359e-09 -2.32567730e-26] [ 3.22516359e-09 3.22516359e-09 2.32567730e-26] [ 2.17967237e-10 2.17967237e-10 4.46453075e-09] [-2.17967237e-10 -2.17967237e-10 4.46453075e-09] [-2.17967237e-10 2.17967237e-10 4.46453075e-09] [ 2.17967237e-10 -2.17967237e-10 4.46453075e-09] [-2.17967237e-10 2.17967237e-10 -4.46453075e-09] [ 2.17967237e-10 -2.17967237e-10 -4.46453075e-09] [ 2.17967237e-10 2.17967237e-10 -4.46453075e-09] [-2.17967237e-10 -2.17967237e-10 -4.46453075e-09] [ 2.17967237e-10 2.17967237e-10 4.46453075e-09] [-2.17967237e-10 -2.17967237e-10 4.46453075e-09] [-2.17967237e-10 2.17967237e-10 4.46453075e-09] [ 2.17967237e-10 -2.17967237e-10 4.46453075e-09] [-2.17967237e-10 2.17967237e-10 -4.46453075e-09] [ 2.17967237e-10 -2.17967237e-10 -4.46453075e-09] [ 2.17967237e-10 2.17967237e-10 -4.46453075e-09] [-2.17967237e-10 -2.17967237e-10 -4.46453075e-09] [ 1.35886529e-09 -1.47204606e-09 -9.27948097e-10] [-1.35886529e-09 1.47204606e-09 -9.27948097e-10] [ 1.47204606e-09 1.35886529e-09 -9.27948097e-10] [-1.47204606e-09 -1.35886529e-09 -9.27948097e-10] [-1.35886529e-09 -1.47204606e-09 9.27948097e-10] [ 1.35886529e-09 1.47204606e-09 9.27948097e-10] [-1.47204606e-09 1.35886529e-09 9.27948097e-10] [ 1.47204606e-09 -1.35886529e-09 9.27948097e-10] [ 1.35886529e-09 -1.47204606e-09 -9.27948097e-10] [-1.35886529e-09 1.47204606e-09 -9.27948097e-10] [ 1.47204606e-09 1.35886529e-09 -9.27948097e-10] [-1.47204606e-09 -1.35886529e-09 -9.27948097e-10] [-1.35886529e-09 -1.47204606e-09 9.27948097e-10] [ 1.35886529e-09 1.47204606e-09 9.27948097e-10] [-1.47204606e-09 1.35886529e-09 9.27948097e-10] [ 1.47204606e-09 -1.35886529e-09 9.27948097e-10] [-1.35886529e-09 1.47204606e-09 9.27948097e-10] [ 1.35886529e-09 -1.47204606e-09 9.27948097e-10] [-1.47204606e-09 -1.35886529e-09 9.27948097e-10] [ 1.47204606e-09 1.35886529e-09 9.27948097e-10] [ 1.35886529e-09 1.47204606e-09 -9.27948097e-10] [-1.35886529e-09 -1.47204606e-09 -9.27948097e-10] [ 1.47204606e-09 -1.35886529e-09 -9.27948097e-10] [-1.47204606e-09 1.35886529e-09 -9.27948097e-10] [-1.35886529e-09 1.47204606e-09 9.27948097e-10] [ 1.35886529e-09 -1.47204606e-09 9.27948097e-10] [-1.47204606e-09 -1.35886529e-09 9.27948097e-10] [ 1.47204606e-09 1.35886529e-09 9.27948097e-10] [ 1.35886529e-09 1.47204606e-09 -9.27948097e-10] [-1.35886529e-09 -1.47204606e-09 -9.27948097e-10] [ 1.47204606e-09 -1.35886529e-09 -9.27948097e-10] [-1.47204606e-09 1.35886529e-09 -9.27948097e-10] [ 3.60585817e-09 -1.17783640e-29 -2.91839818e-29] [-3.60585817e-09 4.71134561e-30 -5.83679635e-30] [-3.76907649e-29 3.60585817e-09 2.60078124e-26] [-1.43532206e-44 -3.60585817e-09 -2.59727917e-26] [ 3.60585817e-09 -4.71134561e-30 -1.75103891e-29] [-3.60585817e-09 -2.22814446e-44 -2.91839818e-30] [-1.88453825e-29 3.60585817e-09 2.60078124e-26] [-1.88453825e-29 -3.60585817e-09 -2.59786285e-26] [-3.60585817e-09 9.42269123e-30 5.83679635e-30] [ 3.60585817e-09 -3.53350921e-30 5.10661988e-41] [-1.43532206e-44 -3.60585817e-09 -2.59844653e-26] [ 1.43532206e-44 3.60585817e-09 2.60019757e-26] [-3.60585817e-09 2.12470645e-29 1.75103891e-29] [ 3.60585817e-09 1.70786279e-29 5.10663474e-41] [-1.43532206e-44 -3.60585817e-09 -2.59873837e-26] [ 1.88453825e-29 3.60585817e-09 2.60107308e-26] [-1.17985216e-09 -1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 -1.17985216e-09 -4.54887950e-09] [-1.17985216e-09 1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 -1.17985216e-09 4.54887950e-09] [-1.17985216e-09 1.17985216e-09 4.54887950e-09] [-1.17985216e-09 -1.17985216e-09 4.54887950e-09] [ 1.17985216e-09 1.17985216e-09 4.54887950e-09] [-1.17985216e-09 -1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 -1.17985216e-09 -4.54887950e-09] [-1.17985216e-09 1.17985216e-09 -4.54887950e-09] [ 1.17985216e-09 -1.17985216e-09 4.54887950e-09] [-1.17985216e-09 1.17985216e-09 4.54887950e-09] [-1.17985216e-09 -1.17985216e-09 4.54887950e-09] [ 1.17985216e-09 1.17985216e-09 4.54887950e-09]] stress = [ 1.89328039e-12 1.89328039e-12 1.97224839e-10 -3.28109771e-26 7.84502525e-35 -1.28709038e-50] energy per atom = -13.295248252893762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0