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 13:59:09 -490.578144 24.031141 BFGS: 1 13:59:10 -551.629712 20.190482 BFGS: 2 13:59:10 -593.737977 13.624389 BFGS: 3 13:59:10 -625.249871 11.658230 BFGS: 4 13:59:10 -643.133633 7.707232 BFGS: 5 13:59:11 -657.274510 6.103508 BFGS: 6 13:59:11 -667.455376 4.225429 BFGS: 7 13:59:11 -675.114602 2.842893 BFGS: 8 13:59:11 -681.488184 3.801274 BFGS: 9 13:59:11 -686.989985 4.544961 BFGS: 10 13:59:12 -691.705308 5.019395 BFGS: 11 13:59:12 -695.634075 5.246833 BFGS: 12 13:59:12 -699.024146 5.397485 BFGS: 13 13:59:12 -702.212119 5.593241 BFGS: 14 13:59:12 -705.352369 5.706057 BFGS: 15 13:59:12 -708.427846 5.824389 BFGS: 16 13:59:12 -711.438879 5.905338 BFGS: 17 13:59:13 -714.386283 5.957412 BFGS: 18 13:59:13 -717.276436 5.998934 BFGS: 19 13:59:13 -720.119552 6.015830 BFGS: 20 13:59:14 -722.916854 6.020362 BFGS: 21 13:59:14 -725.664969 6.014127 BFGS: 22 13:59:14 -728.354904 5.996804 BFGS: 23 13:59:15 -730.972129 5.967009 BFGS: 24 13:59:15 -733.500031 5.922848 BFGS: 25 13:59:15 -735.929402 5.861510 BFGS: 26 13:59:15 -738.248936 5.780699 BFGS: 27 13:59:15 -740.471481 5.686916 BFGS: 28 13:59:15 -742.610985 5.551607 BFGS: 29 13:59:16 -744.691443 5.395627 BFGS: 30 13:59:16 -746.721132 5.197315 BFGS: 31 13:59:16 -748.734307 4.968261 BFGS: 32 13:59:16 -750.744012 4.734829 BFGS: 33 13:59:16 -752.777289 4.602438 BFGS: 34 13:59:16 -754.852727 4.471517 BFGS: 35 13:59:16 -756.962254 4.343993 BFGS: 36 13:59:16 -759.261199 4.320966 BFGS: 37 13:59:17 -762.000414 4.654325 BFGS: 38 13:59:17 -765.642309 5.241852 BFGS: 39 13:59:17 -770.895917 6.367241 BFGS: 40 13:59:17 -777.222631 7.999052 BFGS: 41 13:59:18 -785.009467 10.122844 BFGS: 42 13:59:18 -794.556709 12.430584 BFGS: 43 13:59:18 -805.574115 13.534612 BFGS: 44 13:59:19 -815.500121 8.529658 BFGS: 45 13:59:19 -816.330316 16.561099 BFGS: 46 13:59:19 -819.859577 2.926977 BFGS: 47 13:59:19 -821.134680 2.795751 BFGS: 48 13:59:19 -822.322849 2.714606 BFGS: 49 13:59:19 -823.506961 2.714417 BFGS: 50 13:59:20 -824.675908 2.751904 BFGS: 51 13:59:20 -825.820323 2.808524 BFGS: 52 13:59:20 -826.934679 2.874669 BFGS: 53 13:59:20 -828.016236 2.945037 BFGS: 54 13:59:20 -829.064320 3.016939 BFGS: 55 13:59:20 -830.079368 3.087963 BFGS: 56 13:59:21 -831.062119 3.157466 BFGS: 57 13:59:21 -832.014017 3.224967 BFGS: 58 13:59:21 -832.936950 3.290130 BFGS: 59 13:59:21 -833.833137 3.352805 BFGS: 60 13:59:21 -834.705028 3.412962 BFGS: 61 13:59:22 -835.555212 3.470651 BFGS: 62 13:59:22 -836.386337 3.525975 BFGS: 63 13:59:22 -837.201031 3.579070 BFGS: 64 13:59:22 -838.001830 3.630091 BFGS: 65 13:59:22 -838.791120 3.679200 BFGS: 66 13:59:22 -839.572525 3.727146 BFGS: 67 13:59:23 -840.348098 3.773016 BFGS: 68 13:59:23 -841.117880 3.817457 BFGS: 69 13:59:23 -841.883103 3.860593 BFGS: 70 13:59:23 -842.645201 3.898681 BFGS: 71 13:59:23 -843.406572 3.939666 BFGS: 72 13:59:23 -844.165628 3.979351 BFGS: 73 13:59:23 -844.922727 4.017873 BFGS: 74 13:59:24 -845.678068 4.055227 BFGS: 75 13:59:24 -846.431704 4.091392 BFGS: 76 13:59:24 -847.183556 4.126340 BFGS: 77 13:59:25 -847.933430 4.160038 BFGS: 78 13:59:25 -848.681036 4.192451 BFGS: 79 13:59:25 -849.426009 4.223544 BFGS: 80 13:59:25 -850.168534 4.263796 BFGS: 81 13:59:25 -850.906768 4.288049 BFGS: 82 13:59:26 -851.643544 4.455907 BFGS: 83 13:59:26 -852.375963 4.621949 BFGS: 84 13:59:26 -853.103275 4.786189 BFGS: 85 13:59:26 -853.824644 4.947754 BFGS: 86 13:59:26 -854.539934 5.106709 BFGS: 87 13:59:27 -855.248747 5.262593 BFGS: 88 13:59:27 -855.950803 5.415022 BFGS: 89 13:59:27 -856.645913 5.563677 BFGS: 90 13:59:27 -857.333983 5.708302 BFGS: 91 13:59:28 -858.015003 5.848693 BFGS: 92 13:59:28 -858.689051 5.984706 BFGS: 93 13:59:28 -859.356280 6.116251 BFGS: 94 13:59:28 -860.017668 6.240923 BFGS: 95 13:59:28 -860.672615 6.363197 BFGS: 96 13:59:29 -861.321592 6.481223 BFGS: 97 13:59:29 -861.964917 6.594922 BFGS: 98 13:59:29 -862.602958 6.704367 BFGS: 99 13:59:29 -863.236107 6.809682 BFGS: 100 13:59:29 -863.864763 6.911013 BFGS: 101 13:59:29 -864.489327 7.008523 BFGS: 102 13:59:29 -865.110188 7.102385 BFGS: 103 13:59:30 -865.727828 7.192686 BFGS: 104 13:59:30 -866.342334 7.279619 BFGS: 105 13:59:30 -866.954150 7.363325 BFGS: 106 13:59:30 -867.563726 7.444158 BFGS: 107 13:59:30 -868.171317 7.522268 BFGS: 108 13:59:31 -868.777177 7.597806 BFGS: 109 13:59:31 -869.381542 7.670926 BFGS: 110 13:59:31 -869.984627 7.741772 BFGS: 111 13:59:31 -870.586629 7.810482 BFGS: 112 13:59:31 -871.187724 7.877186 BFGS: 113 13:59:31 -871.788073 7.942005 BFGS: 114 13:59:32 -872.387818 8.005052 BFGS: 115 13:59:32 -872.987086 8.066433 BFGS: 116 13:59:32 -873.585988 8.126244 BFGS: 117 13:59:32 -874.184623 8.184575 BFGS: 118 13:59:32 -874.783077 8.241506 BFGS: 119 13:59:32 -875.381423 8.297114 BFGS: 120 13:59:32 -875.979983 8.353173 BFGS: 121 13:59:32 -876.577947 8.406335 BFGS: 122 13:59:33 -877.176013 8.458374 BFGS: 123 13:59:33 -877.774165 8.509341 BFGS: 124 13:59:33 -878.372695 8.559273 BFGS: 125 13:59:33 -878.970214 8.610640 BFGS: 126 13:59:33 -879.567424 8.658252 BFGS: 127 13:59:33 -880.164888 8.704899 BFGS: 128 13:59:34 -880.762567 8.750672 BFGS: 129 13:59:34 -881.360444 8.795592 BFGS: 130 13:59:34 -881.958499 8.839665 BFGS: 131 13:59:34 -882.556710 8.882892 BFGS: 132 13:59:34 -883.155070 8.918132 BFGS: 133 13:59:34 -883.753227 8.960054 BFGS: 134 13:59:34 -884.351504 9.001030 BFGS: 135 13:59:34 -884.949803 9.041095 BFGS: 136 13:59:35 -885.548087 9.080256 BFGS: 137 13:59:35 -886.146318 9.118513 BFGS: 138 13:59:35 -886.744455 9.155863 BFGS: 139 13:59:35 -887.342451 9.192298 BFGS: 140 13:59:35 -887.940257 9.227810 BFGS: 141 13:59:35 -888.537819 9.262388 BFGS: 142 13:59:35 -889.135082 9.296019 BFGS: 143 13:59:35 -889.731987 9.328689 BFGS: 144 13:59:36 -890.328677 9.360383 BFGS: 145 13:59:36 -890.925203 9.391357 BFGS: 146 13:59:36 -891.521072 9.421302 BFGS: 147 13:59:36 -892.116525 9.450135 BFGS: 148 13:59:36 -892.711209 9.477944 BFGS: 149 13:59:36 -893.305072 9.504671 BFGS: 150 13:59:36 -893.898063 9.530302 BFGS: 151 13:59:36 -894.490122 9.554829 BFGS: 152 13:59:37 -895.081193 9.578250 BFGS: 153 13:59:37 -895.671574 9.596366 BFGS: 154 13:59:37 -896.261878 9.618065 BFGS: 155 13:59:37 -896.851004 9.638460 BFGS: 156 13:59:37 -897.438844 9.657652 BFGS: 157 13:59:37 -898.025796 9.675674 BFGS: 158 13:59:37 -898.611007 9.692366 BFGS: 159 13:59:38 -899.194618 9.707779 BFGS: 160 13:59:38 -899.776581 9.722010 BFGS: 161 13:59:38 -900.356912 9.735106 BFGS: 162 13:59:38 -900.935638 9.747106 BFGS: 163 13:59:38 -901.512796 9.758049 BFGS: 164 13:59:38 -902.088431 9.767970 BFGS: 165 13:59:38 -902.662602 9.776910 BFGS: 166 13:59:39 -903.235380 9.784906 BFGS: 167 13:59:39 -903.806851 9.791997 BFGS: 168 13:59:39 -904.377120 9.798222 BFGS: 169 13:59:39 -904.946316 9.803618 BFGS: 170 13:59:39 -905.514594 9.808222 BFGS: 171 13:59:39 -906.082160 9.812073 BFGS: 172 13:59:39 -906.649311 9.815209 BFGS: 173 13:59:39 -907.217935 9.825025 BFGS: 174 13:59:40 -907.786872 9.826997 BFGS: 175 13:59:40 -908.355335 9.828455 BFGS: 176 13:59:40 -908.923350 9.829332 BFGS: 177 13:59:40 -909.490839 9.829591 BFGS: 178 13:59:40 -910.057709 9.829202 BFGS: 179 13:59:40 -910.623850 9.828144 BFGS: 180 13:59:40 -911.189134 9.826397 BFGS: 181 13:59:40 -911.753414 9.823949 BFGS: 182 13:59:40 -912.316524 9.820791 BFGS: 183 13:59:41 -912.878273 9.816915 BFGS: 184 13:59:41 -913.438450 9.812318 BFGS: 185 13:59:41 -913.996814 9.807002 BFGS: 186 13:59:41 -914.553097 9.800971 BFGS: 187 13:59:41 -915.107002 9.794234 BFGS: 188 13:59:41 -915.658197 9.786802 BFGS: 189 13:59:42 -916.206315 9.778694 BFGS: 190 13:59:42 -916.750950 9.769933 BFGS: 191 13:59:42 -917.291653 9.760548 BFGS: 192 13:59:42 -917.827934 9.750573 BFGS: 193 13:59:42 -918.359253 9.740052 BFGS: 194 13:59:42 -918.885195 9.733498 BFGS: 195 13:59:43 -919.406475 9.722644 BFGS: 196 13:59:43 -919.922135 9.703074 BFGS: 197 13:59:43 -920.432724 9.690355 BFGS: 198 13:59:43 -920.937611 9.676932 BFGS: 199 13:59:43 -921.436450 9.662834 BFGS: 200 13:59:43 -921.929018 9.648099 BFGS: 201 13:59:43 -922.415198 9.632776 BFGS: 202 13:59:43 -922.895194 9.617325 BFGS: 203 13:59:43 -923.366079 9.600967 BFGS: 204 13:59:43 -923.831974 9.584093 BFGS: 205 13:59:43 -924.294433 9.566704 BFGS: 206 13:59:44 -924.755783 9.548756 BFGS: 207 13:59:44 -925.219280 9.530149 BFGS: 208 13:59:44 -925.689286 9.510723 BFGS: 209 13:59:44 -926.167985 9.490397 BFGS: 210 13:59:44 -926.664820 9.468738 BFGS: 211 13:59:44 -927.185019 9.445453 BFGS: 212 13:59:44 -927.732845 9.420319 BFGS: 213 13:59:44 -928.277837 9.391436 BFGS: 214 13:59:44 -928.787748 9.367412 BFGS: 215 13:59:44 -929.289400 9.343501 BFGS: 216 13:59:44 -929.768381 9.320474 BFGS: 217 13:59:44 -930.226022 9.298325 BFGS: 218 13:59:45 -930.829512 9.267666 BFGS: 219 13:59:45 -931.474448 9.232324 BFGS: 220 13:59:45 -932.106544 9.196987 BFGS: 221 13:59:45 -932.747222 9.161424 BFGS: 222 13:59:45 -933.396576 9.125947 BFGS: 223 13:59:45 -934.056364 9.090610 BFGS: 224 13:59:45 -934.726499 9.055452 BFGS: 225 13:59:45 -935.407461 9.023270 BFGS: 226 13:59:46 -936.095468 8.988547 BFGS: 227 13:59:46 -936.800021 8.953926 BFGS: 228 13:59:46 -937.517244 8.919386 BFGS: 229 13:59:46 -938.246998 8.884857 BFGS: 230 13:59:46 -938.989624 8.850280 BFGS: 231 13:59:46 -939.745486 8.815599 BFGS: 232 13:59:46 -940.514901 8.780757 BFGS: 233 13:59:46 -941.298114 8.745694 BFGS: 234 13:59:47 -942.095265 8.710348 BFGS: 235 13:59:47 -942.906362 8.674658 BFGS: 236 13:59:47 -943.731359 8.646447 BFGS: 237 13:59:47 -944.572215 8.609665 BFGS: 238 13:59:47 -945.426219 8.572400 BFGS: 239 13:59:47 -946.292100 8.534558 BFGS: 240 13:59:47 -947.169052 8.496078 BFGS: 241 13:59:47 -948.056053 8.456905 BFGS: 242 13:59:48 -948.969483 8.416902 BFGS: 243 13:59:48 -949.864508 8.376038 BFGS: 244 13:59:48 -950.785046 8.334397 BFGS: 245 13:59:48 -951.697174 8.291871 BFGS: 246 13:59:48 -952.629133 8.248440 BFGS: 247 13:59:48 -953.552653 8.204079 BFGS: 248 13:59:48 -954.500097 8.158674 BFGS: 249 13:59:49 -955.431759 8.112338 BFGS: 250 13:59:49 -956.405302 8.064716 BFGS: 251 13:59:49 -957.336672 8.016385 BFGS: 252 13:59:49 -958.372792 7.965982 BFGS: 253 13:59:49 -959.280711 7.915940 BFGS: 254 13:59:49 -960.585086 7.936550 BFGS: 255 13:59:49 -961.487836 7.986978 BFGS: 256 13:59:50 -963.200427 8.127461 BFGS: 257 13:59:50 -964.688192 8.232202 BFGS: 258 13:59:50 -966.368718 8.350657 BFGS: 259 13:59:50 -967.922550 8.452979 BFGS: 260 13:59:50 -969.672098 8.570045 BFGS: 261 13:59:50 -971.281437 8.676368 BFGS: 262 13:59:50 -973.217677 8.803717 BFGS: 263 13:59:50 -974.849636 8.902763 BFGS: 264 13:59:51 -977.049011 9.044557 BFGS: 265 13:59:51 -978.736068 9.143057 BFGS: 266 13:59:51 -981.422560 9.313442 BFGS: 267 13:59:51 -983.234905 9.415403 BFGS: 268 13:59:51 -986.683544 9.626894 BFGS: 269 13:59:51 -988.792994 9.741161 BFGS: 270 13:59:51 -992.990333 9.981977 BFGS: 271 13:59:52 -995.587156 10.115839 BFGS: 272 13:59:52 -1000.315447 11.066898 BFGS: 273 13:59:52 -1003.570634 11.896577 BFGS: 274 13:59:52 -1008.646180 13.277742 BFGS: 275 13:59:52 -1012.623476 14.293251 BFGS: 276 13:59:52 -1018.287995 15.776411 BFGS: 277 13:59:52 -1023.204005 16.991390 BFGS: 278 13:59:53 -1029.664007 18.564662 BFGS: 279 13:59:53 -1035.827470 19.962797 BFGS: 280 13:59:53 -1043.618930 21.632156 BFGS: 281 13:59:53 -1051.611136 23.125578 BFGS: 282 13:59:53 -1062.058714 24.674841 BFGS: 283 13:59:53 -1074.760251 25.695785 BFGS: 284 13:59:53 -1089.566098 24.857874 BFGS: 285 13:59:54 -1101.502377 21.016981 BFGS: 286 13:59:54 -1104.286746 19.672569 BFGS: 287 13:59:54 -1105.858422 19.011058 BFGS: 288 13:59:54 -1107.119908 18.541592 BFGS: 289 13:59:54 -1108.236667 18.172094 BFGS: 290 13:59:54 -1109.255156 17.866575 BFGS: 291 13:59:54 -1110.219977 17.597595 BFGS: 292 13:59:55 -1111.141221 17.360000 BFGS: 293 13:59:55 -1112.028267 17.147067 BFGS: 294 13:59:55 -1112.888436 16.953785 BFGS: 295 13:59:55 -1113.727083 16.775624 BFGS: 296 13:59:55 -1114.547865 16.609858 BFGS: 297 13:59:55 -1115.353634 16.454299 BFGS: 298 13:59:55 -1116.146605 16.307256 BFGS: 299 13:59:55 -1116.928537 16.167398 BFGS: 300 13:59:56 -1117.700854 16.033668 BFGS: 301 13:59:56 -1118.464730 15.905218 BFGS: 302 13:59:56 -1119.221370 15.781361 BFGS: 303 13:59:56 -1119.966560 15.666642 BFGS: 304 13:59:56 -1120.709475 15.551865 BFGS: 305 13:59:56 -1121.447474 15.439835 BFGS: 306 13:59:56 -1122.180969 15.330363 BFGS: 307 13:59:57 -1122.910366 15.223267 BFGS: 308 13:59:57 -1123.636038 15.118373 BFGS: 309 13:59:57 -1124.358332 15.015523 BFGS: 310 13:59:57 -1125.077569 14.914573 BFGS: 311 13:59:57 -1125.794042 14.815392 BFGS: 312 13:59:57 -1126.508025 14.717860 BFGS: 313 13:59:57 -1127.219772 14.621869 BFGS: 314 13:59:57 -1127.929514 14.527319 BFGS: 315 13:59:58 -1128.637470 14.434116 BFGS: 316 13:59:58 -1129.343841 14.342178 BFGS: 317 13:59:58 -1130.048814 14.251425 BFGS: 318 13:59:58 -1130.752565 14.161783 BFGS: 319 13:59:58 -1131.455256 14.073183 BFGS: 320 13:59:58 -1132.157042 13.985562 BFGS: 321 13:59:58 -1132.858064 13.898858 BFGS: 322 13:59:58 -1133.558457 13.813013 BFGS: 323 13:59:59 -1134.258347 13.727972 BFGS: 324 13:59:59 -1134.957853 13.643683 BFGS: 325 13:59:59 -1135.657085 13.560097 BFGS: 326 13:59:59 -1136.356147 13.477165 BFGS: 327 13:59:59 -1137.055139 13.394841 BFGS: 328 13:59:59 -1137.754152 13.313081 BFGS: 329 13:59:59 -1138.453273 13.231844 BFGS: 330 14:00:00 -1139.152584 13.151087 BFGS: 331 14:00:00 -1139.852162 13.070772 BFGS: 332 14:00:00 -1140.552089 12.990860 BFGS: 333 14:00:00 -1141.252361 12.914028 BFGS: 334 14:00:00 -1141.957484 12.831796 BFGS: 335 14:00:00 -1142.659641 12.753467 BFGS: 336 14:00:00 -1143.362686 12.674650 BFGS: 337 14:00:00 -1144.066186 12.596171 BFGS: 338 14:00:01 -1144.770338 12.517830 BFGS: 339 14:00:01 -1145.475169 12.439641 BFGS: 340 14:00:01 -1146.180728 12.361571 BFGS: 341 14:00:01 -1146.887054 12.283597 BFGS: 342 14:00:01 -1147.594183 12.205692 BFGS: 343 14:00:01 -1148.302147 12.138532 BFGS: 344 14:00:01 -1149.010978 12.140179 BFGS: 345 14:00:02 -1149.720701 12.141684 BFGS: 346 14:00:02 -1150.431340 12.143041 BFGS: 347 14:00:02 -1151.142917 12.144243 BFGS: 348 14:00:02 -1151.855451 12.145282 BFGS: 349 14:00:02 -1152.568957 12.146152 BFGS: 350 14:00:02 -1153.283623 12.149845 BFGS: 351 14:00:02 -1153.999243 12.150389 BFGS: 352 14:00:02 -1154.715944 12.150683 BFGS: 353 14:00:03 -1155.433369 12.150747 BFGS: 354 14:00:03 -1156.151541 12.150572 BFGS: 355 14:00:03 -1156.870456 12.150152 BFGS: 356 14:00:03 -1157.590115 12.149480 BFGS: 357 14:00:03 -1158.310634 12.149751 BFGS: 358 14:00:03 -1159.034243 12.148799 BFGS: 359 14:00:03 -1159.755723 12.147349 BFGS: 360 14:00:04 -1160.479050 12.145636 BFGS: 361 14:00:04 -1161.202816 12.143604 BFGS: 362 14:00:04 -1161.927462 12.141271 BFGS: 363 14:00:04 -1162.652834 12.140815 BFGS: 364 14:00:04 -1163.376607 12.137689 BFGS: 365 14:00:04 -1164.104996 12.134435 BFGS: 366 14:00:04 -1164.832464 12.130771 BFGS: 367 14:00:04 -1165.561136 12.126791 BFGS: 368 14:00:05 -1166.290220 12.122448 BFGS: 369 14:00:05 -1167.020006 12.117745 BFGS: 370 14:00:05 -1167.750507 12.120254 BFGS: 371 14:00:05 -1168.483419 12.114940 BFGS: 372 14:00:05 -1169.215411 12.109118 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0.352729 BFGS: 686 14:00:45 -1276.320333 0.371674 BFGS: 687 14:00:45 -1276.329977 0.363118 BFGS: 688 14:00:45 -1276.335969 0.304925 BFGS: 689 14:00:46 -1276.338791 0.233371 BFGS: 690 14:00:46 -1276.342006 0.101646 BFGS: 691 14:00:46 -1276.343086 0.065857 BFGS: 692 14:00:46 -1276.343629 0.024013 BFGS: 693 14:00:46 -1276.343789 0.012259 BFGS: 694 14:00:46 -1276.343818 0.009233 BFGS: 695 14:00:47 -1276.343823 0.008065 BFGS: 696 14:00:47 -1276.343826 0.006815 BFGS: 697 14:00:47 -1276.343830 0.003803 BFGS: 698 14:00:47 -1276.343832 0.001434 BFGS: 699 14:00:47 -1276.343832 0.000727 BFGS: 700 14:00:47 -1276.343832 0.000276 BFGS: 701 14:00:47 -1276.343832 0.000120 BFGS: 702 14:00:48 -1276.343832 0.000030 BFGS: 703 14:00:48 -1276.343832 0.000009 BFGS: 704 14:00:48 -1276.343832 0.000003 BFGS: 705 14:00:48 -1276.343832 0.000001 BFGS: 706 14:00:48 -1276.343832 0.000000 BFGS: 707 14:00:48 -1276.343832 0.000000 BFGS: 708 14:00:49 -1276.343832 0.000000 BFGS: 709 14:00:49 -1276.343832 0.000000 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