element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_211_hi_i Parameter names: ['a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.7706', '0.63443966', '0.16308402', '0.62664231'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0.63443966 0.63443966] [0.25 0.16308402 0.33691598] [0.25 0.62664231 0.87335769]] spacegroup = 211 cell = [[10.7706, 0, 0], [0, 10.7706, 0], [0, 0, 10.7706]] ========================================= Step Time Energy fmax BFGS: 0 16:19:52 -457.929795 28.501219 BFGS: 1 16:19:53 -486.534812 14.857470 BFGS: 2 16:19:53 -500.790426 6.132813 BFGS: 3 16:19:53 -504.498279 2.736502 BFGS: 4 16:19:54 -506.397014 2.730576 BFGS: 5 16:19:54 -508.082725 2.751238 BFGS: 6 16:19:55 -509.831631 2.796656 BFGS: 7 16:19:55 -511.632507 3.187781 BFGS: 8 16:19:55 -513.452471 4.277154 BFGS: 9 16:19:55 -515.266619 5.312542 BFGS: 10 16:19:56 -517.058842 6.288308 BFGS: 11 16:19:56 -518.817993 7.199853 BFGS: 12 16:19:56 -520.537552 8.044281 BFGS: 13 16:19:56 -522.214833 8.820325 BFGS: 14 16:19:56 -523.850016 9.528011 BFGS: 15 16:19:56 -525.445236 10.168292 BFGS: 16 16:19:56 -527.003830 10.742719 BFGS: 17 16:19:57 -528.529779 11.253186 BFGS: 18 16:19:57 -530.027342 11.701760 BFGS: 19 16:19:57 -531.500849 12.090585 BFGS: 20 16:19:57 -532.954610 12.421852 BFGS: 21 16:19:57 -534.397390 12.697846 BFGS: 22 16:19:58 -535.833342 12.920762 BFGS: 23 16:19:58 -537.261270 13.094531 BFGS: 24 16:19:58 -538.686235 13.223240 BFGS: 25 16:19:58 -540.112815 13.317259 BFGS: 26 16:19:59 -541.554541 13.369334 BFGS: 27 16:19:59 -543.027774 13.371741 BFGS: 28 16:19:59 -544.551533 13.309472 BFGS: 29 16:19:59 -546.146326 13.186864 BFGS: 30 16:19:59 -547.836419 12.988482 BFGS: 31 16:19:59 -549.647155 12.712105 BFGS: 32 16:20:00 -551.604691 12.338516 BFGS: 33 16:20:00 -553.735269 11.877238 BFGS: 34 16:20:00 -556.055988 11.326535 BFGS: 35 16:20:00 -558.584688 10.690729 BFGS: 36 16:20:01 -561.336026 9.976658 BFGS: 37 16:20:01 -564.322161 9.192737 BFGS: 38 16:20:01 -567.553780 8.347993 BFGS: 39 16:20:01 -571.041150 7.451285 BFGS: 40 16:20:02 -574.794917 6.510816 BFGS: 41 16:20:02 -578.826519 5.744697 BFGS: 42 16:20:02 -583.148166 5.994547 BFGS: 43 16:20:02 -587.772452 6.247929 BFGS: 44 16:20:03 -592.710679 6.499123 BFGS: 45 16:20:03 -597.974133 6.748649 BFGS: 46 16:20:03 -603.570896 6.994645 BFGS: 47 16:20:03 -609.510168 7.241788 BFGS: 48 16:20:04 -615.802127 7.475167 BFGS: 49 16:20:04 -622.420034 7.694986 BFGS: 50 16:20:04 -629.350736 7.896503 BFGS: 51 16:20:05 -636.573998 8.073628 BFGS: 52 16:20:05 -644.064624 8.218748 BFGS: 53 16:20:05 -651.797746 8.322459 BFGS: 54 16:20:05 -659.760048 8.373057 BFGS: 55 16:20:06 -667.977562 8.351991 BFGS: 56 16:20:06 -676.586137 8.243427 BFGS: 57 16:20:06 -685.915646 8.007328 BFGS: 58 16:20:06 -696.385722 7.721117 BFGS: 59 16:20:07 -706.691561 7.994565 BFGS: 60 16:20:07 -716.376763 5.952349 BFGS: 61 16:20:07 -719.577880 7.337248 BFGS: 62 16:20:07 -720.466304 7.241707 BFGS: 63 16:20:07 -721.266525 7.316293 BFGS: 64 16:20:08 -722.046841 7.255373 BFGS: 65 16:20:08 -722.873553 7.199565 BFGS: 66 16:20:08 -723.762845 7.088557 BFGS: 67 16:20:08 -724.722219 6.886197 BFGS: 68 16:20:09 -725.747087 6.589333 BFGS: 69 16:20:09 -726.832660 6.193930 BFGS: 70 16:20:09 -727.967889 5.683325 BFGS: 71 16:20:09 -729.137454 5.039605 BFGS: 72 16:20:09 -730.307982 5.165307 BFGS: 73 16:20:09 -731.432231 5.420667 BFGS: 74 16:20:10 -732.469565 5.732089 BFGS: 75 16:20:10 -733.426012 6.091709 BFGS: 76 16:20:10 -734.315168 6.464009 BFGS: 77 16:20:10 -735.118149 6.824085 BFGS: 78 16:20:10 -735.850437 7.168149 BFGS: 79 16:20:10 -736.514036 7.487859 BFGS: 80 16:20:10 -737.118866 7.787610 BFGS: 81 16:20:11 -737.669779 8.063272 BFGS: 82 16:20:11 -738.174935 8.312148 BFGS: 83 16:20:11 -738.640193 8.539411 BFGS: 84 16:20:11 -739.070492 8.747975 BFGS: 85 16:20:11 -739.470941 8.941825 BFGS: 86 16:20:12 -739.845036 9.118218 BFGS: 87 16:20:12 -740.198508 9.281632 BFGS: 88 16:20:12 -740.535280 9.433069 BFGS: 89 16:20:12 -740.859106 9.574230 BFGS: 90 16:20:12 -741.173135 9.706363 BFGS: 91 16:20:13 -741.479983 9.830759 BFGS: 92 16:20:13 -741.781663 9.948577 BFGS: 93 16:20:13 -742.079649 10.060946 BFGS: 94 16:20:13 -742.375021 10.169026 BFGS: 95 16:20:14 -742.666400 10.272652 BFGS: 96 16:20:14 -742.959819 10.371674 BFGS: 97 16:20:14 -743.261537 10.466237 BFGS: 98 16:20:14 -743.577390 10.562164 BFGS: 99 16:20:14 -743.913376 10.651552 BFGS: 100 16:20:15 -744.274276 10.733574 BFGS: 101 16:20:15 -744.662629 10.812084 BFGS: 102 16:20:15 -745.081449 10.886952 BFGS: 103 16:20:15 -745.533216 10.958533 BFGS: 104 16:20:15 -746.019830 11.027008 BFGS: 105 16:20:16 -746.542712 11.092635 BFGS: 106 16:20:16 -747.102853 11.155641 BFGS: 107 16:20:16 -747.700879 11.216252 BFGS: 108 16:20:16 -748.338659 11.286064 BFGS: 109 16:20:16 -749.017508 11.347058 BFGS: 110 16:20:17 -749.737382 11.401806 BFGS: 111 16:20:17 -750.494855 11.454174 BFGS: 112 16:20:17 -751.289504 11.505380 BFGS: 113 16:20:17 -752.120712 11.555200 BFGS: 114 16:20:17 -752.987806 11.603839 BFGS: 115 16:20:18 -753.890042 11.651358 BFGS: 116 16:20:18 -754.826629 11.697849 BFGS: 117 16:20:18 -755.796743 11.743380 BFGS: 118 16:20:18 -756.799537 11.788018 BFGS: 119 16:20:19 -757.834739 11.837553 BFGS: 120 16:20:19 -758.901445 11.879865 BFGS: 121 16:20:19 -759.999474 11.931374 BFGS: 122 16:20:19 -761.128590 11.973086 BFGS: 123 16:20:19 -762.286014 12.013932 BFGS: 124 16:20:20 -763.470913 12.054192 BFGS: 125 16:20:20 -764.682461 12.093840 BFGS: 126 16:20:20 -765.919848 12.132907 BFGS: 127 16:20:21 -767.182282 12.171411 BFGS: 128 16:20:21 -768.468990 12.209369 BFGS: 129 16:20:21 -769.779216 12.246796 BFGS: 130 16:20:22 -771.112223 12.283704 BFGS: 131 16:20:22 -772.467296 12.320105 BFGS: 132 16:20:22 -773.843736 12.356010 BFGS: 133 16:20:22 -775.240863 12.391426 BFGS: 134 16:20:23 -776.658018 12.426362 BFGS: 135 16:20:23 -778.094557 12.460824 BFGS: 136 16:20:23 -779.549854 12.494817 BFGS: 137 16:20:24 -781.023303 12.528347 BFGS: 138 16:20:24 -782.514310 12.561418 BFGS: 139 16:20:24 -784.022301 12.594033 BFGS: 140 16:20:24 -785.546714 12.626194 BFGS: 141 16:20:25 -787.087003 12.657904 BFGS: 142 16:20:25 -788.642636 12.689165 BFGS: 143 16:20:25 -790.213094 12.719977 BFGS: 144 16:20:26 -791.797870 12.750341 BFGS: 145 16:20:26 -793.396470 12.780257 BFGS: 146 16:20:26 -795.008410 12.809725 BFGS: 147 16:20:27 -796.633217 12.838745 BFGS: 148 16:20:27 -798.270428 12.867315 BFGS: 149 16:20:27 -799.919589 12.895433 BFGS: 150 16:20:27 -801.580254 12.923099 BFGS: 151 16:20:28 -803.251984 12.950309 BFGS: 152 16:20:28 -804.934348 12.977060 BFGS: 153 16:20:28 -806.626920 13.003351 BFGS: 154 16:20:29 -808.329281 13.029177 BFGS: 155 16:20:29 -810.041015 13.054534 BFGS: 156 16:20:29 -811.761710 13.079417 BFGS: 157 16:20:29 -813.490956 13.103823 BFGS: 158 16:20:29 -815.228392 13.135232 BFGS: 159 16:20:29 -816.974492 13.157409 BFGS: 160 16:20:29 -818.728034 13.180057 BFGS: 161 16:20:29 -820.488539 13.202272 BFGS: 162 16:20:29 -822.255589 13.224014 BFGS: 163 16:20:29 -824.028765 13.245266 BFGS: 164 16:20:30 -825.808123 13.269790 BFGS: 165 16:20:30 -827.593085 13.291144 BFGS: 166 16:20:30 -829.382806 13.310856 BFGS: 167 16:20:30 -831.176923 13.329976 BFGS: 168 16:20:30 -832.974982 13.348533 BFGS: 169 16:20:30 -834.776508 13.366510 BFGS: 170 16:20:30 -836.581014 13.383886 BFGS: 171 16:20:30 -838.387990 13.400638 BFGS: 172 16:20:31 -840.196908 13.416741 BFGS: 173 16:20:31 -842.007211 13.432169 BFGS: 174 16:20:31 -843.818316 13.446892 BFGS: 175 16:20:31 -845.630291 13.466867 BFGS: 176 16:20:31 -847.442348 13.480122 BFGS: 177 16:20:31 -849.253363 13.492486 BFGS: 178 16:20:32 -851.062666 13.503954 BFGS: 179 16:20:32 -852.869553 13.514484 BFGS: 180 16:20:32 -854.673271 13.524028 BFGS: 181 16:20:32 -856.473009 13.532531 BFGS: 182 16:20:32 -858.267893 13.539935 BFGS: 183 16:20:32 -860.056977 13.546175 BFGS: 184 16:20:33 -861.839231 13.551178 BFGS: 185 16:20:33 -863.613537 13.554867 BFGS: 186 16:20:33 -865.378672 13.557153 BFGS: 187 16:20:33 -867.133296 13.557939 BFGS: 188 16:20:33 -868.875939 13.557116 BFGS: 189 16:20:33 -870.604984 13.554563 BFGS: 190 16:20:33 -872.318648 13.550144 BFGS: 191 16:20:34 -874.014963 13.543707 BFGS: 192 16:20:34 -875.691755 13.535079 BFGS: 193 16:20:34 -877.346622 13.524067 BFGS: 194 16:20:34 -878.976915 13.510454 BFGS: 195 16:20:34 -880.579724 13.493994 BFGS: 196 16:20:35 -882.151868 13.474413 BFGS: 197 16:20:35 -883.689905 13.451404 BFGS: 198 16:20:35 -885.190566 13.430719 BFGS: 199 16:20:35 -886.650108 13.399720 BFGS: 200 16:20:36 -888.064237 13.364267 BFGS: 201 16:20:36 -889.429430 13.323869 BFGS: 202 16:20:36 -890.742838 13.278129 BFGS: 203 16:20:36 -892.002852 13.226713 BFGS: 204 16:20:37 -893.209771 13.169415 BFGS: 205 16:20:37 -894.366403 13.106238 BFGS: 206 16:20:37 -895.478238 13.037481 BFGS: 207 16:20:37 -896.553518 12.968643 BFGS: 208 16:20:37 -897.598285 12.891059 BFGS: 209 16:20:38 -898.621967 12.818497 BFGS: 210 16:20:38 -899.627696 12.964154 BFGS: 211 16:20:38 -900.621801 13.589132 BFGS: 212 16:20:38 -901.607032 14.224422 BFGS: 213 16:20:39 -902.585699 14.869528 BFGS: 214 16:20:39 -903.560026 15.523694 BFGS: 215 16:20:39 -904.532305 16.185817 BFGS: 216 16:20:40 -905.504950 16.854384 BFGS: 217 16:20:40 -906.480498 17.527448 BFGS: 218 16:20:40 -907.461867 18.200065 BFGS: 219 16:20:41 -908.450235 18.875302 BFGS: 220 16:20:41 -909.449372 19.546697 BFGS: 221 16:20:41 -910.462739 20.211300 BFGS: 222 16:20:41 -911.486369 20.867845 BFGS: 223 16:20:42 -912.526633 21.510952 BFGS: 224 16:20:42 -913.583853 22.137899 BFGS: 225 16:20:42 -914.657614 22.746402 BFGS: 226 16:20:43 -915.747383 23.329008 BFGS: 227 16:20:43 -916.846755 23.899328 BFGS: 228 16:20:43 -917.957973 24.446396 BFGS: 229 16:20:44 -919.078004 24.972712 BFGS: 230 16:20:44 -920.203935 25.478377 BFGS: 231 16:20:44 -921.333163 25.959762 BFGS: 232 16:20:44 -922.459252 26.431948 BFGS: 233 16:20:45 -923.584216 26.886823 BFGS: 234 16:20:45 -924.705869 27.327582 BFGS: 235 16:20:45 -925.822647 27.755238 BFGS: 236 16:20:45 -926.933321 28.171589 BFGS: 237 16:20:46 -928.037063 28.577820 BFGS: 238 16:20:46 -929.133334 28.975129 BFGS: 239 16:20:46 -930.221842 29.364431 BFGS: 240 16:20:46 -931.302475 29.746521 BFGS: 241 16:20:46 -932.375253 30.122020 BFGS: 242 16:20:47 -933.441445 30.482726 BFGS: 243 16:20:47 -934.492957 30.852070 BFGS: 244 16:20:47 -935.538372 31.214569 BFGS: 245 16:20:47 -936.577548 31.571232 BFGS: 246 16:20:47 -937.610682 31.927401 BFGS: 247 16:20:47 -938.632616 32.276477 BFGS: 248 16:20:48 -939.651666 32.620419 BFGS: 249 16:20:48 -940.654964 32.964274 BFGS: 250 16:20:48 -941.653353 33.301076 BFGS: 251 16:20:48 -942.646062 33.631818 BFGS: 252 16:20:48 -943.632285 33.956626 BFGS: 253 16:20:48 -944.611005 34.276102 BFGS: 254 16:20:48 -945.580902 34.590474 BFGS: 255 16:20:49 -946.540023 34.900241 BFGS: 256 16:20:49 -947.484692 35.205774 BFGS: 257 16:20:49 -948.420917 35.508224 BFGS: 258 16:20:49 -949.358914 35.800487 BFGS: 259 16:20:49 -950.308819 36.075915 BFGS: 260 16:20:50 -951.281355 36.328764 BFGS: 261 16:20:50 -952.288230 36.553467 BFGS: 262 16:20:50 -953.342304 36.744949 BFGS: 263 16:20:50 -954.457717 36.896593 BFGS: 264 16:20:50 -955.651245 37.007715 BFGS: 265 16:20:51 -956.938217 37.072120 BFGS: 266 16:20:51 -958.336613 37.085998 BFGS: 267 16:20:51 -959.865666 37.045818 BFGS: 268 16:20:51 -961.545820 36.948282 BFGS: 269 16:20:52 -963.398689 36.790292 BFGS: 270 16:20:52 -965.447037 36.568927 BFGS: 271 16:20:52 -967.714762 36.281452 BFGS: 272 16:20:52 -970.226909 35.925366 BFGS: 273 16:20:53 -973.010281 35.499695 BFGS: 274 16:20:53 -976.091585 35.001054 BFGS: 275 16:20:53 -979.498558 34.428652 BFGS: 276 16:20:54 -983.259361 33.782771 BFGS: 277 16:20:54 -987.400670 33.064721 BFGS: 278 16:20:54 -991.945212 32.278251 BFGS: 279 16:20:54 -996.906490 31.429994 BFGS: 280 16:20:55 -1002.280428 30.531084 BFGS: 281 16:20:55 -1008.031718 29.598711 BFGS: 282 16:20:55 -1014.074743 28.658553 BFGS: 283 16:20:56 -1020.251247 27.747618 BFGS: 284 16:20:56 -1026.314416 26.918066 BFGS: 285 16:20:56 -1032.009328 26.217297 BFGS: 286 16:20:57 -1037.176912 25.670176 BFGS: 287 16:20:57 -1041.778081 25.281203 BFGS: 288 16:20:57 -1045.880980 25.035550 BFGS: 289 16:20:57 -1049.600026 24.908488 BFGS: 290 16:20:58 -1053.044591 24.874701 BFGS: 291 16:20:58 -1056.299114 24.913628 BFGS: 292 16:20:58 -1059.421801 25.008473 BFGS: 293 16:20:58 -1062.450945 25.147455 BFGS: 294 16:20:59 -1065.412160 25.323022 BFGS: 295 16:20:59 -1068.321965 25.529157 BFGS: 296 16:20:59 -1071.191387 25.761943 BFGS: 297 16:20:59 -1074.027617 26.018448 BFGS: 298 16:21:00 -1076.835375 26.296705 BFGS: 299 16:21:00 -1079.617619 26.595303 BFGS: 300 16:21:00 -1082.376234 26.914425 BFGS: 301 16:21:00 -1085.111995 27.251266 BFGS: 302 16:21:01 -1087.825018 27.606736 BFGS: 303 16:21:01 -1090.514929 27.980457 BFGS: 304 16:21:01 -1093.180852 28.371284 BFGS: 305 16:21:01 -1095.822500 28.783302 BFGS: 306 16:21:01 -1098.437226 29.212223 BFGS: 307 16:21:02 -1101.024334 29.661425 BFGS: 308 16:21:02 -1103.581612 30.129113 BFGS: 309 16:21:02 -1106.107734 30.617178 BFGS: 310 16:21:02 -1108.600740 31.124908 BFGS: 311 16:21:02 -1111.059305 31.654703 BFGS: 312 16:21:02 -1113.481163 32.204025 BFGS: 313 16:21:03 -1115.865703 32.775102 BFGS: 314 16:21:03 -1118.211717 33.367098 BFGS: 315 16:21:03 -1120.518707 33.980956 BFGS: 316 16:21:04 -1122.786309 34.615984 BFGS: 317 16:21:04 -1125.014844 35.272566 BFGS: 318 16:21:04 -1127.204969 35.949894 BFGS: 319 16:21:04 -1129.358525 36.652250 BFGS: 320 16:21:05 -1131.474795 37.369823 BFGS: 321 16:21:05 -1133.558169 38.107158 BFGS: 322 16:21:05 -1135.611022 38.861401 BFGS: 323 16:21:05 -1137.636424 39.633051 BFGS: 324 16:21:05 -1139.637175 40.419274 BFGS: 325 16:21:06 -1141.616423 41.220307 BFGS: 326 16:21:06 -1143.576859 42.033372 BFGS: 327 16:21:06 -1145.521271 42.858725 BFGS: 328 16:21:06 -1147.451867 43.693676 BFGS: 329 16:21:07 -1149.370856 44.538704 BFGS: 330 16:21:07 -1151.279843 45.391163 BFGS: 331 16:21:07 -1153.180457 46.251898 BFGS: 332 16:21:08 -1155.073756 47.118183 BFGS: 333 16:21:08 -1156.961250 47.995117 BFGS: 334 16:21:08 -1158.840988 48.872377 BFGS: 335 16:21:08 -1160.716539 49.756499 BFGS: 336 16:21:09 -1162.587992 50.641601 BFGS: 337 16:21:09 -1164.457101 51.531236 BFGS: 338 16:21:09 -1166.320676 52.427541 BFGS: 339 16:21:10 -1168.178765 53.322685 BFGS: 340 16:21:10 -1170.035267 54.223546 BFGS: 341 16:21:10 -1171.889698 55.120906 BFGS: 342 16:21:11 -1173.742878 56.025374 BFGS: 343 16:21:11 -1175.594046 56.922861 BFGS: 344 16:21:11 -1177.444394 57.830455 BFGS: 345 16:21:11 -1179.292680 58.725509 BFGS: 346 16:21:12 -1181.141269 59.639743 BFGS: 347 16:21:12 -1182.985339 60.529060 BFGS: 348 16:21:12 -1184.830278 61.446555 BFGS: 349 16:21:13 -1186.672342 62.324833 BFGS: 350 16:21:13 -1188.516268 63.250580 BFGS: 351 16:21:13 -1190.356059 64.113576 BFGS: 352 16:21:14 -1192.198744 65.047386 BFGS: 353 16:21:14 -1194.037275 65.901608 BFGS: 354 16:21:14 -1195.876717 66.830367 BFGS: 355 16:21:15 -1197.712651 67.688008 BFGS: 356 16:21:15 -1199.550022 68.602785 BFGS: 357 16:21:15 -1201.385426 69.459687 BFGS: 358 16:21:16 -1203.224906 70.359258 BFGS: 359 16:21:16 -1205.061227 71.216462 BFGS: 360 16:21:16 -1206.900410 72.099019 BFGS: 361 16:21:17 -1208.740821 72.957242 BFGS: 362 16:21:17 -1210.580200 73.826681 BFGS: 363 16:21:17 -1212.420628 74.673358 BFGS: 364 16:21:18 -1214.264283 75.531302 BFGS: 365 16:21:18 -1216.106123 76.371847 BFGS: 366 16:21:18 -1217.950333 77.210140 BFGS: 367 16:21:19 -1219.797435 78.032760 BFGS: 368 16:21:19 -1221.644919 78.855832 BFGS: 369 16:21:19 -1223.494956 79.674186 BFGS: 370 16:21:19 -1225.345712 80.481786 BFGS: 371 16:21:19 -1227.198770 81.280021 BFGS: 372 16:21:19 -1229.053819 82.071150 BFGS: 373 16:21:20 -1230.911028 82.853439 BFGS: 374 16:21:20 -1232.770345 83.626265 BFGS: 375 16:21:20 -1234.631732 84.389486 BFGS: 376 16:21:20 -1236.495130 85.142490 BFGS: 377 16:21:21 -1238.360493 85.885097 BFGS: 378 16:21:21 -1240.227750 86.616690 BFGS: 379 16:21:21 -1242.097930 87.337061 BFGS: 380 16:21:21 -1243.967975 88.046075 BFGS: 381 16:21:22 -1245.839808 88.745211 BFGS: 382 16:21:22 -1247.713132 89.429125 BFGS: 383 16:21:22 -1249.588035 90.102398 BFGS: 384 16:21:22 -1251.464559 90.759442 BFGS: 385 16:21:22 -1253.341280 91.405565 BFGS: 386 16:21:23 -1255.219819 92.035710 BFGS: 387 16:21:23 -1257.098798 92.651664 BFGS: 388 16:21:23 -1258.979969 93.241667 BFGS: 389 16:21:24 -1260.858763 93.829410 BFGS: 390 16:21:24 -1262.738354 94.396142 BFGS: 391 16:21:24 -1264.616640 94.960830 BFGS: 392 16:21:24 -1266.494341 95.487721 BFGS: 393 16:21:24 -1268.371431 96.021836 BFGS: 394 16:21:25 -1270.246634 96.505608 BFGS: 395 16:21:25 -1272.121974 97.005288 BFGS: 396 16:21:25 -1273.994306 97.446513 BFGS: 397 16:21:25 -1275.866988 97.912551 BFGS: 398 16:21:25 -1277.734220 98.310764 BFGS: 399 16:21:25 -1279.601047 98.739518 BFGS: 400 16:21:26 -1281.460867 99.089406 BFGS: 401 16:21:26 -1283.318450 99.473712 BFGS: 402 16:21:26 -1285.168960 99.773523 BFGS: 403 16:21:27 -1287.016048 100.114928 BFGS: 404 16:21:27 -1288.854302 100.362894 BFGS: 405 16:21:27 -1290.687709 100.657551 BFGS: 406 16:21:28 -1292.510454 100.852653 BFGS: 407 16:21:28 -1294.326621 101.096002 BFGS: 408 16:21:28 -1296.130246 101.237583 BFGS: 409 16:21:28 -1297.925215 101.424859 BFGS: 410 16:21:28 -1299.705668 101.512028 BFGS: 411 16:21:29 -1301.475648 101.638796 BFGS: 412 16:21:29 -1303.228360 101.667755 BFGS: 413 16:21:29 -1304.967361 101.732798 BFGS: 414 16:21:29 -1306.687179 101.704016 BFGS: 415 16:21:29 -1308.391004 101.701151 BFGS: 416 16:21:30 -1310.072478 101.611644 BFGS: 417 16:21:30 -1311.733630 101.539603 BFGS: 418 16:21:30 -1313.369764 101.386164 BFGS: 419 16:21:30 -1314.981748 101.240502 BFGS: 420 16:21:31 -1316.565231 101.019600 BFGS: 421 16:21:31 -1318.120369 100.797820 BFGS: 422 16:21:31 -1319.643068 100.505798 BFGS: 423 16:21:32 -1321.132846 100.205314 BFGS: 424 16:21:32 -1322.589177 99.841158 BFGS: 425 16:21:32 -1324.006969 99.464536 BFGS: 426 16:21:32 -1325.382699 99.017500 BFGS: 427 16:21:33 -1326.715538 98.555414 BFGS: 428 16:21:33 -1328.001374 98.026978 BFGS: 429 16:21:33 -1329.238653 97.482262 BFGS: 430 16:21:34 -1330.423149 96.865213 BFGS: 431 16:21:34 -1331.552691 96.227744 BFGS: 432 16:21:34 -1332.623587 95.524182 BFGS: 433 16:21:35 -1333.632428 94.793567 BFGS: 434 16:21:35 -1334.575222 93.992404 BFGS: 435 16:21:35 -1335.449266 93.163055 BFGS: 436 16:21:36 -1336.250194 92.263579 BFGS: 437 16:21:36 -1336.975024 91.331504 BFGS: 438 16:21:36 -1337.619509 90.328219 BFGS: 439 16:21:37 -1338.180588 89.289141 BFGS: 440 16:21:37 -1338.654314 88.175440 BFGS: 441 16:21:37 -1339.037937 87.025471 BFGS: 442 16:21:37 -1339.328310 85.791894 BFGS: 443 16:21:38 -1339.524914 84.534703 BFGS: 444 16:21:38 -1339.603096 83.801797 BFGS: 445 16:21:38 -1339.626982 83.194321 BFGS: 446 16:21:39 -1339.629289 83.139937 BFGS: 447 16:21:39 -1339.688202 82.308994 BFGS: 448 16:21:39 -1339.792335 81.320668 BFGS: 449 16:21:39 -1340.128543 79.286086 BFGS: 450 16:21:40 -1340.930433 75.991008 BFGS: 451 16:21:40 -1342.487026 71.902286 BFGS: 452 16:21:40 -1345.655910 66.037778 BFGS: 453 16:21:41 -1352.378417 56.385213 BFGS: 454 16:21:41 -1373.646837 32.667562 BFGS: 455 16:21:41 -1382.603154 31.267888 BFGS: 456 16:21:41 -1389.013681 29.936339 BFGS: 457 16:21:41 -1394.685099 28.627613 BFGS: 458 16:21:41 -1399.950040 27.354746 BFGS: 459 16:21:41 -1404.900855 26.090851 BFGS: 460 16:21:41 -1409.621073 24.847028 BFGS: 461 16:21:42 -1414.110789 23.627296 BFGS: 462 16:21:42 -1418.385655 22.431391 BFGS: 463 16:21:42 -1422.452854 21.259424 BFGS: 464 16:21:42 -1426.317942 20.111262 BFGS: 465 16:21:42 -1429.985984 18.996248 BFGS: 466 16:21:42 -1433.445798 17.897327 BFGS: 467 16:21:42 -1436.729291 16.819073 BFGS: 468 16:21:42 -1439.826738 15.763391 BFGS: 469 16:21:42 -1442.740624 14.730039 BFGS: 470 16:21:42 -1445.473833 13.718692 BFGS: 471 16:21:42 -1448.029219 12.729023 BFGS: 472 16:21:42 -1450.409564 11.760710 BFGS: 473 16:21:42 -1452.617565 10.813435 BFGS: 474 16:21:42 -1454.655826 9.886888 BFGS: 475 16:21:43 -1456.526849 8.980769 BFGS: 476 16:21:43 -1458.233031 8.094785 BFGS: 477 16:21:43 -1459.776649 7.228654 BFGS: 478 16:21:43 -1461.159856 6.382104 BFGS: 479 16:21:43 -1462.384664 5.554875 BFGS: 480 16:21:43 -1463.454333 4.772989 BFGS: 481 16:21:43 -1464.365814 3.985049 BFGS: 482 16:21:44 -1465.128213 3.214658 BFGS: 483 16:21:44 -1465.740331 2.462203 BFGS: 484 16:21:44 -1466.202585 1.742508 BFGS: 485 16:21:44 -1466.514212 1.026380 BFGS: 486 16:21:45 -1466.675335 0.367480 BFGS: 487 16:21:45 -1466.698129 0.079824 BFGS: 488 16:21:45 -1466.698321 0.053038 BFGS: 489 16:21:45 -1466.698416 0.020058 BFGS: 490 16:21:46 -1466.698424 0.011039 BFGS: 491 16:21:46 -1466.698427 0.003416 BFGS: 492 16:21:46 -1466.698428 0.001733 BFGS: 493 16:21:47 -1466.698428 0.001177 BFGS: 494 16:21:47 -1466.698428 0.000693 BFGS: 495 16:21:48 -1466.698428 0.000173 BFGS: 496 16:21:48 -1466.698428 0.000033 BFGS: 497 16:21:48 -1466.698428 0.000004 BFGS: 498 16:21:48 -1466.698428 0.000000 BFGS: 499 16:21:49 -1466.698428 0.000000 BFGS: 500 16:21:49 -1466.698428 0.000000 Minimization converged after 500 steps. Maximum force component: 9.393178701105716e-10 eV/Angstrom Maximum stress component: 1.5075842710285586e-11 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', '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 = [[2.41484351e-32 5.84839296e-01 5.84839296e-01] [2.00903369e-32 4.15160704e-01 5.84839296e-01] [0.00000000e+00 5.84839296e-01 4.15160704e-01] [1.31613405e-31 4.15160704e-01 4.15160704e-01] [5.84839296e-01 0.00000000e+00 5.84839296e-01] [5.84839296e-01 0.00000000e+00 4.15160704e-01] [4.15160704e-01 8.24632258e-17 5.84839296e-01] [4.15160704e-01 0.00000000e+00 4.15160704e-01] [5.84839296e-01 5.84839296e-01 0.00000000e+00] [4.15160704e-01 5.84839296e-01 2.01267316e-34] [5.84839296e-01 4.15160704e-01 4.63921163e-32] [4.15160704e-01 4.15160704e-01 8.24632258e-17] [5.00000000e-01 8.48392965e-02 8.48392965e-02] [5.00000000e-01 9.15160704e-01 8.48392965e-02] [5.00000000e-01 8.48392965e-02 9.15160704e-01] [5.00000000e-01 9.15160704e-01 9.15160704e-01] [8.48392965e-02 5.00000000e-01 8.48392965e-02] [8.48392965e-02 5.00000000e-01 9.15160704e-01] [9.15160704e-01 5.00000000e-01 8.48392965e-02] [9.15160704e-01 5.00000000e-01 9.15160704e-01] [8.48392965e-02 8.48392965e-02 5.00000000e-01] [9.15160704e-01 8.48392965e-02 5.00000000e-01] [8.48392965e-02 9.15160704e-01 5.00000000e-01] [9.15160704e-01 9.15160704e-01 5.00000000e-01] [2.50000000e-01 6.23029043e-02 4.37697096e-01] [7.50000000e-01 9.37697096e-01 4.37697096e-01] [7.50000000e-01 6.23029043e-02 5.62302904e-01] [2.50000000e-01 9.37697096e-01 5.62302904e-01] [4.37697096e-01 2.50000000e-01 6.23029043e-02] [4.37697096e-01 7.50000000e-01 9.37697096e-01] [5.62302904e-01 7.50000000e-01 6.23029043e-02] [5.62302904e-01 2.50000000e-01 9.37697096e-01] [6.23029043e-02 4.37697096e-01 2.50000000e-01] [9.37697096e-01 4.37697096e-01 7.50000000e-01] [6.23029043e-02 5.62302904e-01 7.50000000e-01] [9.37697096e-01 5.62302904e-01 2.50000000e-01] [6.23029043e-02 2.50000000e-01 5.62302904e-01] [9.37697096e-01 7.50000000e-01 5.62302904e-01] [6.23029043e-02 7.50000000e-01 4.37697096e-01] [9.37697096e-01 2.50000000e-01 4.37697096e-01] [2.50000000e-01 4.37697096e-01 9.37697096e-01] [7.50000000e-01 4.37697096e-01 6.23029043e-02] [7.50000000e-01 5.62302904e-01 9.37697096e-01] [2.50000000e-01 5.62302904e-01 6.23029043e-02] [4.37697096e-01 6.23029043e-02 7.50000000e-01] [4.37697096e-01 9.37697096e-01 2.50000000e-01] [5.62302904e-01 6.23029043e-02 2.50000000e-01] [5.62302904e-01 9.37697096e-01 7.50000000e-01] [2.50000000e-01 6.40730513e-01 8.59269487e-01] [7.50000000e-01 3.59269487e-01 8.59269487e-01] [7.50000000e-01 6.40730513e-01 1.40730513e-01] [2.50000000e-01 3.59269487e-01 1.40730513e-01] [8.59269487e-01 2.50000000e-01 6.40730513e-01] [8.59269487e-01 7.50000000e-01 3.59269487e-01] [1.40730513e-01 7.50000000e-01 6.40730513e-01] [1.40730513e-01 2.50000000e-01 3.59269487e-01] [6.40730513e-01 8.59269487e-01 2.50000000e-01] [3.59269487e-01 8.59269487e-01 7.50000000e-01] [6.40730513e-01 1.40730513e-01 7.50000000e-01] [3.59269487e-01 1.40730513e-01 2.50000000e-01] [6.40730513e-01 2.50000000e-01 1.40730513e-01] [3.59269487e-01 7.50000000e-01 1.40730513e-01] [6.40730513e-01 7.50000000e-01 8.59269487e-01] [3.59269487e-01 2.50000000e-01 8.59269487e-01] [2.50000000e-01 8.59269487e-01 3.59269487e-01] [7.50000000e-01 8.59269487e-01 6.40730513e-01] [7.50000000e-01 1.40730513e-01 3.59269487e-01] [2.50000000e-01 1.40730513e-01 6.40730513e-01] [8.59269487e-01 6.40730513e-01 7.50000000e-01] [8.59269487e-01 3.59269487e-01 2.50000000e-01] [1.40730513e-01 6.40730513e-01 2.50000000e-01] [1.40730513e-01 3.59269487e-01 7.50000000e-01]] cellpar = Cell([[7.655211926926362, 8.484967494271777e-33, -1.151779806283665e-32], [3.8326889847606607e-32, 7.655211926926362, 1.6708512284145625e-17], [1.1015362176385278e-32, 1.6708512284145597e-17, 7.655211926926362]]) forces = [[ 1.00648290e-29 -2.32043209e-11 -2.32043209e-11] [-5.03241451e-30 2.32043209e-11 -2.32043209e-11] [ 2.01296580e-29 -2.32043209e-11 2.32043209e-11] [ 1.67327782e-29 2.32043209e-11 2.32043209e-11] [-2.32043209e-11 -5.26594646e-29 -2.32043209e-11] [-2.32043209e-11 4.25946355e-29 2.32043209e-11] [ 2.32043209e-11 -1.64260801e-29 -2.32043209e-11] [ 2.32043209e-11 5.26594646e-29 2.32043209e-11] [-2.32043209e-11 -2.32043209e-11 -5.61821547e-29] [ 2.32043209e-11 -2.32043209e-11 -4.25946355e-29] [-2.32043209e-11 2.32043209e-11 5.86983620e-29] [ 2.32043209e-11 2.32043209e-11 4.66205672e-29] [ 1.20777948e-29 -2.32043209e-11 -2.32043209e-11] [ 8.27861409e-44 2.32043209e-11 -2.32043209e-11] [-8.05186321e-30 -2.32043209e-11 2.32043209e-11] [ 1.61037264e-29 2.32043209e-11 2.32043209e-11] [-2.32043209e-11 -5.06464988e-29 -2.32043209e-11] [-2.32043209e-11 4.66205672e-29 2.32043209e-11] [ 2.32043209e-11 -1.84390459e-29 -2.32043209e-11] [ 2.32043209e-11 5.06464988e-29 2.32043209e-11] [-2.32043209e-11 -2.32043209e-11 -5.06464988e-29] [ 2.32043209e-11 -2.32043209e-11 -4.25946355e-29] [-2.32043209e-11 2.32043209e-11 5.86983620e-29] [ 2.32043209e-11 2.32043209e-11 4.66205672e-29] [-1.77140991e-28 -9.39317870e-10 9.39317870e-10] [ 1.20777948e-29 9.39317870e-10 9.39317870e-10] [ 1.71102093e-28 -9.39317870e-10 -9.39317870e-10] [-4.83111793e-29 9.39317870e-10 -9.39317870e-10] [ 9.39317870e-10 -2.27664411e-27 -9.39317870e-10] [ 9.39317870e-10 2.10252257e-27 9.39317870e-10] [-9.39317870e-10 -1.97771869e-27 -9.39317870e-10] [-9.39317870e-10 2.09648367e-27 9.39317870e-10] [-9.39317870e-10 9.39317870e-10 2.31589694e-27] [ 9.39317870e-10 9.39317870e-10 1.92940751e-27] [-9.39317870e-10 -9.39317870e-10 -2.11258740e-27] [ 9.39317870e-10 -9.39317870e-10 -1.94551124e-27] [-9.39317870e-10 -2.12265223e-27 -9.39317870e-10] [ 9.39317870e-10 -1.97771869e-27 -9.39317870e-10] [-9.39317870e-10 1.88109633e-27 9.39317870e-10] [ 9.39317870e-10 2.15385320e-27 9.39317870e-10] [ 9.66223586e-29 9.39317870e-10 9.39317870e-10] [ 1.65063196e-28 9.39317870e-10 -9.39317870e-10] [-6.74343544e-29 -9.39317870e-10 9.39317870e-10] [-3.22074529e-29 -9.39317870e-10 -9.39317870e-10] [ 9.39317870e-10 -9.39317870e-10 -1.84184350e-27] [ 9.39317870e-10 9.39317870e-10 2.10654850e-27] [-9.39317870e-10 -9.39317870e-10 -2.04213359e-27] [-9.39317870e-10 9.39317870e-10 1.97369276e-27] [ 1.61037264e-29 -8.76939880e-10 8.76939880e-10] [-3.22074529e-28 8.76939880e-10 8.76939880e-10] [ 6.64278715e-29 -8.76939880e-10 -8.76939880e-10] [-3.22074529e-29 8.76939880e-10 -8.76939880e-10] [ 8.76939880e-10 -1.94121229e-27 -8.76939880e-10] [ 8.76939880e-10 1.93416690e-27 8.76939880e-10] [-8.76939880e-10 -1.81741489e-27 -8.76939880e-10] [-8.76939880e-10 1.67248135e-27 8.76939880e-10] [-8.76939880e-10 8.76939880e-10 1.97845215e-27] [ 8.76939880e-10 8.76939880e-10 1.99455588e-27] [-8.76939880e-10 -8.76939880e-10 -2.19585246e-27] [ 8.76939880e-10 -8.76939880e-10 -1.77715557e-27] [-8.76939880e-10 -1.95429656e-27 -8.76939880e-10] [ 8.76939880e-10 -1.89793352e-27 -8.76939880e-10] [-8.76939880e-10 2.15559314e-27 8.76939880e-10] [ 8.76939880e-10 1.77715557e-27 8.76939880e-10] [-2.73763349e-28 8.76939880e-10 8.76939880e-10] [ 8.05186321e-30 8.76939880e-10 -8.76939880e-10] [ 1.36881675e-28 -8.76939880e-10 8.76939880e-10] [ 6.44149057e-29 -8.76939880e-10 -8.76939880e-10] [ 8.76939880e-10 -8.76939880e-10 -1.94624470e-27] [ 8.76939880e-10 8.76939880e-10 1.96234843e-27] [-8.76939880e-10 -8.76939880e-10 -2.01065961e-27] [-8.76939880e-10 8.76939880e-10 1.99052995e-27]] stress = [-1.50758427e-11 -1.50758427e-11 -1.50758427e-11 -2.47251185e-29 1.89729959e-59 2.81183355e-59] energy per atom = -20.37081150463017 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0