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 15:58:14 -457.929795 28.501219 BFGS: 1 15:58:14 -486.534812 14.857470 BFGS: 2 15:58:15 -500.790426 6.132813 BFGS: 3 15:58:15 -504.498279 2.736502 BFGS: 4 15:58:15 -506.397014 2.730576 BFGS: 5 15:58:15 -508.082725 2.751238 BFGS: 6 15:58:15 -509.831631 2.796656 BFGS: 7 15:58:15 -511.632507 3.187781 BFGS: 8 15:58:15 -513.452471 4.277154 BFGS: 9 15:58:15 -515.266619 5.312542 BFGS: 10 15:58:15 -517.058842 6.288308 BFGS: 11 15:58:15 -518.817993 7.199853 BFGS: 12 15:58:15 -520.537552 8.044281 BFGS: 13 15:58:15 -522.214833 8.820325 BFGS: 14 15:58:15 -523.850016 9.528011 BFGS: 15 15:58:15 -525.445236 10.168292 BFGS: 16 15:58:15 -527.003830 10.742719 BFGS: 17 15:58:15 -528.529779 11.253186 BFGS: 18 15:58:15 -530.027342 11.701760 BFGS: 19 15:58:15 -531.500849 12.090585 BFGS: 20 15:58:15 -532.954610 12.421852 BFGS: 21 15:58:15 -534.397390 12.697846 BFGS: 22 15:58:15 -535.833342 12.920762 BFGS: 23 15:58:15 -537.261270 13.094531 BFGS: 24 15:58:15 -538.686235 13.223240 BFGS: 25 15:58:15 -540.112815 13.317259 BFGS: 26 15:58:16 -541.554541 13.369334 BFGS: 27 15:58:16 -543.027774 13.371741 BFGS: 28 15:58:16 -544.551533 13.309472 BFGS: 29 15:58:16 -546.146326 13.186864 BFGS: 30 15:58:16 -547.836419 12.988482 BFGS: 31 15:58:16 -549.647155 12.712105 BFGS: 32 15:58:16 -551.604691 12.338516 BFGS: 33 15:58:16 -553.735269 11.877238 BFGS: 34 15:58:16 -556.055988 11.326535 BFGS: 35 15:58:16 -558.584688 10.690729 BFGS: 36 15:58:16 -561.336026 9.976658 BFGS: 37 15:58:16 -564.322161 9.192737 BFGS: 38 15:58:16 -567.553780 8.347993 BFGS: 39 15:58:16 -571.041150 7.451285 BFGS: 40 15:58:16 -574.794917 6.510816 BFGS: 41 15:58:16 -578.826519 5.744697 BFGS: 42 15:58:16 -583.148166 5.994547 BFGS: 43 15:58:16 -587.772452 6.247929 BFGS: 44 15:58:16 -592.710679 6.499123 BFGS: 45 15:58:16 -597.974133 6.748649 BFGS: 46 15:58:16 -603.570896 6.994645 BFGS: 47 15:58:16 -609.510168 7.241788 BFGS: 48 15:58:16 -615.802127 7.475167 BFGS: 49 15:58:16 -622.420034 7.694986 BFGS: 50 15:58:17 -629.350736 7.896503 BFGS: 51 15:58:17 -636.573998 8.073628 BFGS: 52 15:58:17 -644.064624 8.218748 BFGS: 53 15:58:17 -651.797746 8.322459 BFGS: 54 15:58:17 -659.760048 8.373057 BFGS: 55 15:58:17 -667.977562 8.351991 BFGS: 56 15:58:17 -676.586137 8.243427 BFGS: 57 15:58:17 -685.915646 8.007328 BFGS: 58 15:58:17 -696.385722 7.721117 BFGS: 59 15:58:17 -706.691561 7.994565 BFGS: 60 15:58:17 -716.376763 5.952349 BFGS: 61 15:58:17 -719.577880 7.337248 BFGS: 62 15:58:17 -720.466304 7.241707 BFGS: 63 15:58:17 -721.266525 7.316293 BFGS: 64 15:58:17 -722.046841 7.255373 BFGS: 65 15:58:17 -722.873553 7.199565 BFGS: 66 15:58:17 -723.762845 7.088557 BFGS: 67 15:58:17 -724.722219 6.886197 BFGS: 68 15:58:17 -725.747087 6.589333 BFGS: 69 15:58:17 -726.832660 6.193930 BFGS: 70 15:58:17 -727.967889 5.683325 BFGS: 71 15:58:17 -729.137454 5.039605 BFGS: 72 15:58:17 -730.307982 5.165307 BFGS: 73 15:58:18 -731.432231 5.420667 BFGS: 74 15:58:18 -732.469565 5.732089 BFGS: 75 15:58:18 -733.426012 6.091709 BFGS: 76 15:58:18 -734.315168 6.464009 BFGS: 77 15:58:18 -735.118149 6.824085 BFGS: 78 15:58:18 -735.850436 7.168149 BFGS: 79 15:58:18 -736.514036 7.487859 BFGS: 80 15:58:18 -737.118866 7.787610 BFGS: 81 15:58:18 -737.669779 8.063272 BFGS: 82 15:58:18 -738.174935 8.312148 BFGS: 83 15:58:18 -738.640193 8.539411 BFGS: 84 15:58:18 -739.070492 8.747975 BFGS: 85 15:58:18 -739.470942 8.941825 BFGS: 86 15:58:18 -739.845036 9.118218 BFGS: 87 15:58:18 -740.198508 9.281632 BFGS: 88 15:58:18 -740.535280 9.433069 BFGS: 89 15:58:18 -740.859106 9.574230 BFGS: 90 15:58:18 -741.173135 9.706363 BFGS: 91 15:58:18 -741.479983 9.830759 BFGS: 92 15:58:18 -741.781663 9.948577 BFGS: 93 15:58:18 -742.079649 10.060946 BFGS: 94 15:58:18 -742.375021 10.169026 BFGS: 95 15:58:19 -742.666400 10.272653 BFGS: 96 15:58:19 -742.959818 10.371675 BFGS: 97 15:58:19 -743.261537 10.466237 BFGS: 98 15:58:19 -743.577390 10.562164 BFGS: 99 15:58:19 -743.913376 10.651552 BFGS: 100 15:58:19 -744.274275 10.733574 BFGS: 101 15:58:19 -744.662629 10.812084 BFGS: 102 15:58:19 -745.081448 10.886952 BFGS: 103 15:58:19 -745.533215 10.958533 BFGS: 104 15:58:19 -746.019829 11.027008 BFGS: 105 15:58:19 -746.542711 11.092635 BFGS: 106 15:58:19 -747.102852 11.155641 BFGS: 107 15:58:19 -747.700878 11.216252 BFGS: 108 15:58:19 -748.338658 11.286064 BFGS: 109 15:58:19 -749.017506 11.347058 BFGS: 110 15:58:19 -749.737380 11.401806 BFGS: 111 15:58:19 -750.494853 11.454174 BFGS: 112 15:58:19 -751.289501 11.505381 BFGS: 113 15:58:19 -752.120709 11.555200 BFGS: 114 15:58:19 -752.987803 11.603839 BFGS: 115 15:58:19 -753.890039 11.651358 BFGS: 116 15:58:19 -754.826626 11.697849 BFGS: 117 15:58:19 -755.796740 11.743381 BFGS: 118 15:58:20 -756.799534 11.788018 BFGS: 119 15:58:20 -757.834735 11.837553 BFGS: 120 15:58:20 -758.901441 11.879865 BFGS: 121 15:58:20 -759.999470 11.931375 BFGS: 122 15:58:20 -761.128585 11.973087 BFGS: 123 15:58:20 -762.286009 12.013933 BFGS: 124 15:58:20 -763.470908 12.054193 BFGS: 125 15:58:20 -764.682456 12.093841 BFGS: 126 15:58:20 -765.919843 12.132908 BFGS: 127 15:58:20 -767.182277 12.171412 BFGS: 128 15:58:20 -768.468984 12.209370 BFGS: 129 15:58:20 -769.779210 12.246797 BFGS: 130 15:58:20 -771.112217 12.283705 BFGS: 131 15:58:20 -772.467290 12.320106 BFGS: 132 15:58:20 -773.843729 12.356011 BFGS: 133 15:58:20 -775.240857 12.391427 BFGS: 134 15:58:20 -776.658011 12.426363 BFGS: 135 15:58:20 -778.094550 12.460825 BFGS: 136 15:58:20 -779.549847 12.494818 BFGS: 137 15:58:20 -781.023295 12.528349 BFGS: 138 15:58:20 -782.514303 12.561419 BFGS: 139 15:58:20 -784.022293 12.594034 BFGS: 140 15:58:21 -785.546706 12.626195 BFGS: 141 15:58:21 -787.086995 12.657905 BFGS: 142 15:58:21 -788.642628 12.689166 BFGS: 143 15:58:21 -790.213086 12.719978 BFGS: 144 15:58:21 -791.797862 12.750342 BFGS: 145 15:58:21 -793.396462 12.780258 BFGS: 146 15:58:21 -795.008402 12.809727 BFGS: 147 15:58:21 -796.633209 12.838746 BFGS: 148 15:58:21 -798.270420 12.867316 BFGS: 149 15:58:21 -799.919580 12.895435 BFGS: 150 15:58:21 -801.580245 12.923100 BFGS: 151 15:58:21 -803.251975 12.950310 BFGS: 152 15:58:21 -804.934339 12.977062 BFGS: 153 15:58:21 -806.626911 13.003352 BFGS: 154 15:58:21 -808.329272 13.029178 BFGS: 155 15:58:21 -810.041006 13.054535 BFGS: 156 15:58:21 -811.761700 13.079419 BFGS: 157 15:58:21 -813.490946 13.103824 BFGS: 158 15:58:21 -815.228382 13.135233 BFGS: 159 15:58:21 -816.974482 13.157410 BFGS: 160 15:58:21 -818.728024 13.180059 BFGS: 161 15:58:21 -820.488529 13.202274 BFGS: 162 15:58:22 -822.255579 13.224015 BFGS: 163 15:58:22 -824.028754 13.245268 BFGS: 164 15:58:22 -825.808112 13.269792 BFGS: 165 15:58:22 -827.593074 13.291145 BFGS: 166 15:58:22 -829.382794 13.310857 BFGS: 167 15:58:22 -831.176911 13.329977 BFGS: 168 15:58:22 -832.974970 13.348535 BFGS: 169 15:58:22 -834.776496 13.366512 BFGS: 170 15:58:22 -836.581001 13.383888 BFGS: 171 15:58:22 -838.387978 13.400639 BFGS: 172 15:58:22 -840.196894 13.416743 BFGS: 173 15:58:22 -842.007197 13.432171 BFGS: 174 15:58:22 -843.818302 13.446893 BFGS: 175 15:58:22 -845.630277 13.466868 BFGS: 176 15:58:22 -847.442333 13.480124 BFGS: 177 15:58:22 -849.253348 13.492487 BFGS: 178 15:58:22 -851.062650 13.503955 BFGS: 179 15:58:22 -852.869537 13.514485 BFGS: 180 15:58:22 -854.673254 13.524029 BFGS: 181 15:58:22 -856.472992 13.532532 BFGS: 182 15:58:22 -858.267876 13.539936 BFGS: 183 15:58:23 -860.056959 13.546175 BFGS: 184 15:58:23 -861.839214 13.551178 BFGS: 185 15:58:23 -863.613520 13.554867 BFGS: 186 15:58:23 -865.378654 13.557152 BFGS: 187 15:58:23 -867.133278 13.557938 BFGS: 188 15:58:23 -868.875922 13.557115 BFGS: 189 15:58:23 -870.604968 13.554562 BFGS: 190 15:58:23 -872.318634 13.550143 BFGS: 191 15:58:23 -874.014950 13.543705 BFGS: 192 15:58:23 -875.691744 13.535077 BFGS: 193 15:58:23 -877.346614 13.524064 BFGS: 194 15:58:23 -878.976911 13.510451 BFGS: 195 15:58:23 -880.579725 13.493991 BFGS: 196 15:58:23 -882.151875 13.474410 BFGS: 197 15:58:23 -883.689919 13.451401 BFGS: 198 15:58:23 -885.190589 13.430716 BFGS: 199 15:58:23 -886.650140 13.399716 BFGS: 200 15:58:23 -888.064282 13.364264 BFGS: 201 15:58:23 -889.429488 13.323866 BFGS: 202 15:58:23 -890.742911 13.278126 BFGS: 203 15:58:23 -892.002942 13.226711 BFGS: 204 15:58:24 -893.209877 13.169414 BFGS: 205 15:58:24 -894.366523 13.106238 BFGS: 206 15:58:24 -895.478370 13.037482 BFGS: 207 15:58:24 -896.553657 12.968644 BFGS: 208 15:58:24 -897.598427 12.891060 BFGS: 209 15:58:24 -898.622110 12.818498 BFGS: 210 15:58:24 -899.627835 12.964068 BFGS: 211 15:58:24 -900.621935 13.589047 BFGS: 212 15:58:24 -901.607159 14.224339 BFGS: 213 15:58:24 -902.585816 14.869447 BFGS: 214 15:58:24 -903.560133 15.523615 BFGS: 215 15:58:24 -904.532399 16.185742 BFGS: 216 15:58:24 -905.505030 16.854313 BFGS: 217 15:58:24 -906.480561 17.527383 BFGS: 218 15:58:24 -907.461911 18.200007 BFGS: 219 15:58:24 -908.450256 18.875254 BFGS: 220 15:58:24 -909.449368 19.546662 BFGS: 221 15:58:24 -910.462706 20.211280 BFGS: 222 15:58:24 -911.486303 20.867844 BFGS: 223 15:58:24 -912.526532 21.510972 BFGS: 224 15:58:25 -913.583713 22.137945 BFGS: 225 15:58:25 -914.657434 22.746476 BFGS: 226 15:58:25 -915.747161 23.329114 BFGS: 227 15:58:25 -916.846490 23.899466 BFGS: 228 15:58:25 -917.957664 24.446570 BFGS: 229 15:58:25 -919.077652 24.972923 BFGS: 230 15:58:25 -920.203540 25.478625 BFGS: 231 15:58:25 -921.332727 25.960047 BFGS: 232 15:58:25 -922.458777 26.432269 BFGS: 233 15:58:25 -923.583704 26.887179 BFGS: 234 15:58:25 -924.705322 27.327973 BFGS: 235 15:58:25 -925.822066 27.755663 BFGS: 236 15:58:25 -926.932708 28.172046 BFGS: 237 15:58:25 -928.036419 28.578308 BFGS: 238 15:58:25 -929.132660 28.975646 BFGS: 239 15:58:25 -930.221139 29.364977 BFGS: 240 15:58:25 -931.301745 29.747095 BFGS: 241 15:58:25 -932.374496 30.122621 BFGS: 242 15:58:25 -933.440661 30.483352 BFGS: 243 15:58:26 -934.492149 30.852722 BFGS: 244 15:58:26 -935.537538 31.215245 BFGS: 245 15:58:26 -936.576691 31.571931 BFGS: 246 15:58:26 -937.609802 31.928123 BFGS: 247 15:58:26 -938.631713 32.277222 BFGS: 248 15:58:26 -939.650741 32.621185 BFGS: 249 15:58:26 -940.654019 32.965062 BFGS: 250 15:58:26 -941.652389 33.301884 BFGS: 251 15:58:26 -942.645080 33.632645 BFGS: 252 15:58:26 -943.631287 33.957473 BFGS: 253 15:58:26 -944.609993 34.276968 BFGS: 254 15:58:26 -945.579879 34.591358 BFGS: 255 15:58:26 -946.538992 34.901142 BFGS: 256 15:58:26 -947.483662 35.206691 BFGS: 257 15:58:26 -948.419923 35.509163 BFGS: 258 15:58:26 -949.357969 35.801458 BFGS: 259 15:58:26 -950.307911 36.076937 BFGS: 260 15:58:26 -951.280444 36.329865 BFGS: 261 15:58:26 -952.287246 36.554681 BFGS: 262 15:58:26 -953.341138 36.746319 BFGS: 263 15:58:27 -954.456227 36.898165 BFGS: 264 15:58:27 -955.649243 37.009541 BFGS: 265 15:58:27 -956.935482 37.074249 BFGS: 266 15:58:27 -958.332892 37.088474 BFGS: 267 15:58:27 -959.860675 37.048681 BFGS: 268 15:58:27 -961.539254 36.951565 BFGS: 269 15:58:27 -963.390236 36.794015 BFGS: 270 15:58:27 -965.436389 36.573098 BFGS: 271 15:58:27 -967.701638 36.286064 BFGS: 272 15:58:27 -970.211077 35.930394 BFGS: 273 15:58:27 -972.991587 35.505093 BFGS: 274 15:58:27 -976.069976 35.006755 BFGS: 275 15:58:27 -979.474127 34.434563 BFGS: 276 15:58:27 -983.232372 33.788776 BFGS: 277 15:58:27 -987.371579 33.070686 BFGS: 278 15:58:27 -991.914673 32.284036 BFGS: 279 15:58:27 -996.875316 31.435467 BFGS: 280 15:58:27 -1002.249468 30.536151 BFGS: 281 15:58:27 -1008.001600 29.603358 BFGS: 282 15:58:28 -1014.045423 28.662917 BFGS: 283 15:58:28 -1020.221350 27.752082 BFGS: 284 15:58:28 -1026.280460 26.923446 BFGS: 285 15:58:28 -1031.966611 26.224666 BFGS: 286 15:58:28 -1037.121066 25.680670 BFGS: 287 15:58:28 -1041.707082 25.295591 BFGS: 288 15:58:28 -1045.795334 25.054087 BFGS: 289 15:58:28 -1049.501575 24.931058 BFGS: 290 15:58:28 -1052.935376 24.901029 BFGS: 291 15:58:28 -1056.180834 24.943423 BFGS: 292 15:58:28 -1059.295712 25.041493 BFGS: 293 15:58:28 -1062.317906 25.183519 BFGS: 294 15:58:28 -1065.272739 25.362010 BFGS: 295 15:58:28 -1068.176521 25.570993 BFGS: 296 15:58:28 -1071.040128 25.806594 BFGS: 297 15:58:28 -1073.870645 26.065907 BFGS: 298 15:58:28 -1076.672715 26.346989 BFGS: 299 15:58:28 -1079.449236 26.648446 BFGS: 300 15:58:28 -1082.202038 26.970476 BFGS: 301 15:58:29 -1084.931872 27.310280 BFGS: 302 15:58:29 -1087.638816 27.668776 BFGS: 303 15:58:29 -1090.322482 28.045591 BFGS: 304 15:58:29 -1092.981944 28.439576 BFGS: 305 15:58:29 -1095.616917 28.854831 BFGS: 306 15:58:29 -1098.224737 29.287036 BFGS: 307 15:58:29 -1100.804712 29.739592 BFGS: 308 15:58:29 -1103.354624 30.210671 BFGS: 309 15:58:29 -1105.873167 30.702175 BFGS: 310 15:58:29 -1108.358390 31.213360 BFGS: 311 15:58:29 -1110.808992 31.746626 BFGS: 312 15:58:29 -1113.222750 32.299405 BFGS: 313 15:58:29 -1115.599089 32.873920 BFGS: 314 15:58:29 -1117.936838 33.469297 BFGS: 315 15:58:29 -1120.235553 34.086470 BFGS: 316 15:58:29 -1122.494916 34.724710 BFGS: 317 15:58:29 -1124.715299 35.384390 BFGS: 318 15:58:29 -1126.897403 36.064665 BFGS: 319 15:58:30 -1129.043069 36.769808 BFGS: 320 15:58:30 -1131.151696 37.489973 BFGS: 321 15:58:30 -1133.227638 38.229712 BFGS: 322 15:58:30 -1135.273265 38.986142 BFGS: 323 15:58:30 -1137.291634 39.759782 BFGS: 324 15:58:30 -1139.285515 40.547777 BFGS: 325 15:58:30 -1141.258025 41.350394 BFGS: 326 15:58:30 -1143.211812 42.164838 BFGS: 327 15:58:30 -1145.149628 42.991406 BFGS: 328 15:58:30 -1147.073645 43.827384 BFGS: 329 15:58:30 -1148.986043 44.673302 BFGS: 330 15:58:30 -1150.888401 45.526478 BFGS: 331 15:58:30 -1152.782336 46.387819 BFGS: 332 15:58:30 -1154.668892 47.254546 BFGS: 333 15:58:30 -1156.549549 48.131837 BFGS: 334 15:58:30 -1158.422433 49.009280 BFGS: 335 15:58:30 -1160.291060 49.893535 BFGS: 336 15:58:30 -1162.155516 50.778588 BFGS: 337 15:58:31 -1164.017579 51.668173 BFGS: 338 15:58:31 -1165.874065 52.564202 BFGS: 339 15:58:31 -1167.725065 53.459124 BFGS: 340 15:58:31 -1169.574416 54.359505 BFGS: 341 15:58:31 -1171.421670 55.256514 BFGS: 342 15:58:31 -1173.267627 56.160320 BFGS: 343 15:58:31 -1175.111566 57.057361 BFGS: 344 15:58:31 -1176.954650 57.964118 BFGS: 345 15:58:31 -1178.795685 58.858670 BFGS: 346 15:58:31 -1180.636977 59.771902 BFGS: 347 15:58:31 -1182.473820 60.660685 BFGS: 348 15:58:31 -1184.311503 61.577048 BFGS: 349 15:58:31 -1186.146344 62.454735 BFGS: 350 15:58:31 -1187.983029 63.379391 BFGS: 351 15:58:31 -1189.815589 64.241528 BFGS: 352 15:58:31 -1191.651051 65.174635 BFGS: 353 15:58:31 -1193.482296 66.027545 BFGS: 354 15:58:31 -1195.314512 66.955964 BFGS: 355 15:58:32 -1197.143163 67.812251 BFGS: 356 15:58:32 -1198.973271 68.726582 BFGS: 357 15:58:32 -1200.801354 69.582436 BFGS: 358 15:58:32 -1202.633511 70.481381 BFGS: 359 15:58:32 -1204.462506 71.337826 BFGS: 360 15:58:32 -1206.294339 72.219698 BFGS: 361 15:58:32 -1208.127348 73.077373 BFGS: 362 15:58:32 -1209.959352 73.946169 BFGS: 363 15:58:32 -1211.792369 74.792457 BFGS: 364 15:58:32 -1213.628660 75.649890 BFGS: 365 15:58:32 -1215.463035 76.490172 BFGS: 366 15:58:32 -1217.299710 77.328112 BFGS: 367 15:58:32 -1219.139245 78.150646 BFGS: 368 15:58:32 -1220.979074 78.973579 BFGS: 369 15:58:32 -1222.821374 79.792036 BFGS: 370 15:58:32 -1224.664333 80.599715 BFGS: 371 15:58:32 -1226.509515 81.398252 BFGS: 372 15:58:33 -1228.356586 82.189701 BFGS: 373 15:58:33 -1230.205724 82.972522 BFGS: 374 15:58:33 -1232.056862 83.745918 BFGS: 375 15:58:33 -1233.909966 84.509918 BFGS: 376 15:58:33 -1235.764965 85.263756 BFGS: 377 15:58:33 -1237.621815 86.007405 BFGS: 378 15:58:33 -1239.480434 86.740111 BFGS: 379 15:58:33 -1241.341608 87.461809 BFGS: 380 15:58:33 -1243.202766 88.172259 BFGS: 381 15:58:33 -1245.065577 88.873039 BFGS: 382 15:58:33 -1246.929737 89.558687 BFGS: 383 15:58:33 -1248.795332 90.233907 BFGS: 384 15:58:33 -1250.662398 90.893007 BFGS: 385 15:58:33 -1252.529528 91.541399 BFGS: 386 15:58:33 -1254.398350 92.173944 BFGS: 387 15:58:33 -1256.267391 92.792511 BFGS: 388 15:58:34 -1258.138271 93.385280 BFGS: 389 15:58:34 -1260.006879 93.976045 BFGS: 390 15:58:34 -1261.875908 94.545976 BFGS: 391 15:58:34 -1263.743660 95.114047 BFGS: 392 15:58:34 -1265.610850 95.644588 BFGS: 393 15:58:34 -1267.477068 96.182396 BFGS: 394 15:58:34 -1269.341228 96.670248 BFGS: 395 15:58:34 -1271.205333 97.174020 BFGS: 396 15:58:34 -1273.066260 97.619841 BFGS: 397 15:58:34 -1274.927317 98.090380 BFGS: 398 15:58:34 -1276.782826 98.498294 BFGS: 399 15:58:34 -1278.636205 98.926869 BFGS: 400 15:58:34 -1280.484039 99.283303 BFGS: 401 15:58:34 -1282.329374 99.672324 BFGS: 402 15:58:34 -1284.167524 99.979188 BFGS: 403 15:58:34 -1286.002002 100.325868 BFGS: 404 15:58:34 -1287.827534 100.581225 BFGS: 405 15:58:35 -1289.647993 100.881973 BFGS: 406 15:58:35 -1291.457662 101.084622 BFGS: 407 15:58:35 -1293.260562 101.335095 BFGS: 408 15:58:35 -1295.050766 101.484287 BFGS: 409 15:58:35 -1296.832165 101.679806 BFGS: 410 15:58:35 -1298.598873 101.774702 BFGS: 411 15:58:35 -1300.355019 101.910769 BFGS: 412 15:58:35 -1302.093704 101.947727 BFGS: 413 15:58:35 -1303.818611 102.022993 BFGS: 414 15:58:35 -1305.524163 102.002668 BFGS: 415 15:58:35 -1307.213529 102.010811 BFGS: 416 15:58:35 -1308.880562 101.930410 BFGS: 417 15:58:35 -1310.527278 101.870075 BFGS: 418 15:58:35 -1312.148872 101.726452 BFGS: 419 15:58:35 -1313.746356 101.593111 BFGS: 420 15:58:35 -1315.315285 101.382804 BFGS: 421 15:58:36 -1316.855949 101.173953 BFGS: 422 15:58:36 -1318.364176 100.893334 BFGS: 423 15:58:36 -1319.839607 100.606395 BFGS: 424 15:58:36 -1321.281599 100.254460 BFGS: 425 15:58:36 -1322.685355 99.891966 BFGS: 426 15:58:36 -1324.047123 99.457928 BFGS: 427 15:58:36 -1325.366230 99.010637 BFGS: 428 15:58:36 -1326.638539 98.496030 BFGS: 429 15:58:36 -1327.862569 97.966808 BFGS: 430 15:58:36 -1329.034124 97.364386 BFGS: 431 15:58:36 -1330.151102 96.743106 BFGS: 432 15:58:36 -1331.209766 96.054950 BFGS: 433 15:58:36 -1332.206883 95.341246 BFGS: 434 15:58:36 -1333.138426 94.556247 BFGS: 435 15:58:36 -1334.001778 93.744576 BFGS: 436 15:58:37 -1334.792589 92.862001 BFGS: 437 15:58:37 -1335.507963 91.948402 BFGS: 438 15:58:37 -1336.143673 90.962723 BFGS: 439 15:58:37 -1336.696743 89.943002 BFGS: 440 15:58:37 -1337.163243 88.847528 BFGS: 441 15:58:37 -1337.540498 87.718044 BFGS: 442 15:58:37 -1337.825368 86.502929 BFGS: 443 15:58:37 -1338.017293 85.268697 BFGS: 444 15:58:37 -1338.091792 84.564868 BFGS: 445 15:58:37 -1338.114025 83.969161 BFGS: 446 15:58:37 -1338.114827 83.933644 BFGS: 447 15:58:37 -1338.129392 83.593209 BFGS: 448 15:58:37 -1338.168567 82.999164 BFGS: 449 15:58:37 -1338.266678 82.036826 BFGS: 450 15:58:37 -1338.520686 80.411217 BFGS: 451 15:58:38 -1339.171180 77.659275 BFGS: 452 15:58:38 -1340.842647 72.889482 BFGS: 453 15:58:38 -1345.085585 64.550277 BFGS: 454 15:58:38 -1355.490773 50.352265 BFGS: 455 15:58:38 -1364.314756 43.062462 BFGS: 456 15:58:38 -1371.936017 40.381493 BFGS: 457 15:58:38 -1379.249293 38.888032 BFGS: 458 15:58:38 -1386.296428 37.137227 BFGS: 459 15:58:38 -1393.086908 35.256768 BFGS: 460 15:58:38 -1399.601007 33.320318 BFGS: 461 15:58:38 -1405.822191 31.370584 BFGS: 462 15:58:38 -1411.739533 29.433025 BFGS: 463 15:58:38 -1417.347192 27.522874 BFGS: 464 15:58:38 -1422.642940 25.649242 BFGS: 465 15:58:38 -1427.626894 23.817522 BFGS: 466 15:58:39 -1432.300609 22.030833 BFGS: 467 15:58:39 -1436.666467 20.290874 BFGS: 468 15:58:39 -1440.727270 18.598449 BFGS: 469 15:58:39 -1444.485973 16.953777 BFGS: 470 15:58:39 -1447.945497 15.356680 BFGS: 471 15:58:39 -1451.108594 13.806689 BFGS: 472 15:58:39 -1453.977735 12.303093 BFGS: 473 15:58:39 -1456.555015 10.844947 BFGS: 474 15:58:39 -1458.842429 9.431027 BFGS: 475 15:58:39 -1460.831258 8.072847 BFGS: 476 15:58:39 -1462.519982 6.769033 BFGS: 477 15:58:39 -1463.943999 5.481825 BFGS: 478 15:58:39 -1465.081965 4.222021 BFGS: 479 15:58:39 -1465.921379 2.998239 BFGS: 480 15:58:39 -1466.460454 1.781924 BFGS: 481 15:58:40 -1466.684394 0.504959 BFGS: 482 15:58:40 -1466.691316 0.362881 BFGS: 483 15:58:40 -1466.696036 0.271227 BFGS: 484 15:58:40 -1466.698063 0.112871 BFGS: 485 15:58:40 -1466.698388 0.029532 BFGS: 486 15:58:40 -1466.698415 0.017284 BFGS: 487 15:58:40 -1466.698422 0.012823 BFGS: 488 15:58:40 -1466.698427 0.004383 BFGS: 489 15:58:40 -1466.698428 0.001147 BFGS: 490 15:58:40 -1466.698428 0.000172 BFGS: 491 15:58:40 -1466.698428 0.000018 BFGS: 492 15:58:40 -1466.698428 0.000002 BFGS: 493 15:58:40 -1466.698428 0.000000 BFGS: 494 15:58:40 -1466.698428 0.000000 BFGS: 495 15:58:40 -1466.698428 0.000000 BFGS: 496 15:58:40 -1466.698428 0.000000 Minimization converged after 496 steps. Maximum force component: 3.4792492447269347e-09 eV/Angstrom Maximum stress component: 2.787427727462592e-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', '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 = [[1.05563411e-31 5.84839296e-01 5.84839296e-01] [1.99780460e-31 4.15160704e-01 5.84839296e-01] [8.75904387e-32 5.84839296e-01 4.15160704e-01] [1.82008997e-33 4.15160704e-01 4.15160704e-01] [5.84839296e-01 1.09187519e-31 5.84839296e-01] [5.84839296e-01 0.00000000e+00 4.15160704e-01] [4.15160704e-01 8.24632258e-17 5.84839296e-01] [4.15160704e-01 1.99254643e-32 4.15160704e-01] [5.84839296e-01 5.84839296e-01 2.27834601e-31] [4.15160704e-01 5.84839296e-01 4.91092250e-32] [5.84839296e-01 4.15160704e-01 7.67834809e-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([[7.655211926955215, 1.0388599638243442e-32, -1.695200543873533e-32], [3.2326085410543263e-32, 7.655211926955215, 1.1490563737161615e-17], [1.0346227836421296e-32, 1.14905637371616e-17, 7.655211926955215]]) forces = [[ 3.45978497e-30 3.47924924e-09 3.47924924e-09] [ 3.01944871e-30 -3.47924924e-09 3.47924924e-09] [ 4.02593161e-30 3.47924924e-09 -3.47924924e-09] [ 2.01296580e-30 -3.47924924e-09 -3.47924924e-09] [ 3.47924924e-09 5.22742672e-27 3.47924924e-09] [ 3.47924924e-09 -5.22553957e-27 -3.47924924e-09] [-3.47924924e-09 5.21836838e-27 3.47924924e-09] [-3.47924924e-09 -5.21836838e-27 -3.47924924e-09] [ 3.47924924e-09 3.47924924e-09 5.22239431e-27] [-3.47924924e-09 3.47924924e-09 5.21937486e-27] [ 3.47924924e-09 -3.47924924e-09 -5.22541376e-27] [-3.47924924e-09 -3.47924924e-09 -5.21484569e-27] [ 1.82425026e-30 3.47924924e-09 3.47924924e-09] [-2.51620725e-31 -3.47924924e-09 3.47924924e-09] [-5.40984560e-30 3.47924924e-09 -3.47924924e-09] [ 2.01296580e-30 -3.47924924e-09 -3.47924924e-09] [ 3.47924924e-09 5.22943969e-27 3.47924924e-09] [ 3.47924924e-09 -5.22635734e-27 -3.47924924e-09] [-3.47924924e-09 5.21736189e-27 3.47924924e-09] [-3.47924924e-09 -5.22088458e-27 -3.47924924e-09] [ 3.47924924e-09 3.47924924e-09 5.22340079e-27] [-3.47924924e-09 3.47924924e-09 5.21736189e-27] [ 3.47924924e-09 -3.47924924e-09 -5.22440728e-27] [-3.47924924e-09 -3.47924924e-09 -5.21736189e-27] [ 2.51620725e-31 -2.03059860e-09 2.03059860e-09] [ 1.20777948e-29 2.03059860e-09 2.03059860e-09] [ 1.50972435e-30 -2.03059860e-09 -2.03059860e-09] [-2.01296580e-30 2.03059860e-09 -2.03059860e-09] [ 2.03059860e-09 -3.03990068e-27 -2.03059860e-09] [ 2.03059860e-09 3.06506275e-27 2.03059860e-09] [-2.03059860e-09 -3.03587475e-27 -2.03059860e-09] [-2.03059860e-09 3.05421161e-27 2.03059860e-09] [-2.03059860e-09 2.03059860e-09 3.11438042e-27] [ 2.03059860e-09 2.03059860e-09 3.02530668e-27] [-2.03059860e-09 -2.03059860e-09 -3.01171916e-27] [ 2.03059860e-09 -2.03059860e-09 -3.11538690e-27] [-2.03059860e-09 -2.99158950e-27 -2.03059860e-09] [ 2.03059860e-09 -3.12444525e-27 -2.03059860e-09] [-2.03059860e-09 2.99561543e-27 2.03059860e-09] [ 2.03059860e-09 3.11035449e-27 2.03059860e-09] [-1.71102093e-29 2.03059860e-09 2.03059860e-09] [-5.23371109e-29 2.03059860e-09 -2.03059860e-09] [ 1.81166922e-29 -2.03059860e-09 2.03059860e-09] [-1.20777948e-29 -2.03059860e-09 -2.03059860e-09] [ 2.03059860e-09 -2.03059860e-09 -3.03386178e-27] [ 2.03059860e-09 2.03059860e-09 3.08016000e-27] [-2.03059860e-09 -2.03059860e-09 -3.08418593e-27] [-2.03059860e-09 2.03059860e-09 3.12041931e-27] [ 8.05186321e-30 -5.33214845e-10 5.33214845e-10] [ 3.52269016e-30 5.33214845e-10 5.33214845e-10] [-4.02593161e-30 -5.33214845e-10 -5.33214845e-10] [ 8.05186321e-30 5.33214845e-10 -5.33214845e-10] [ 5.33214845e-10 -7.98348829e-28 -5.33214845e-10] [ 5.33214845e-10 8.20491453e-28 5.33214845e-10] [-5.33214845e-10 -8.04387727e-28 -5.33214845e-10] [-5.33214845e-10 8.00361795e-28 5.33214845e-10] [-5.33214845e-10 5.33214845e-10 8.08413658e-28] [ 5.33214845e-10 5.33214845e-10 8.08413658e-28] [-5.33214845e-10 -5.33214845e-10 -8.00487606e-28] [ 5.33214845e-10 -5.33214845e-10 -7.94322898e-28] [-5.33214845e-10 -7.92309932e-28 -5.33214845e-10] [ 5.33214845e-10 -8.06400693e-28 -5.33214845e-10] [-5.33214845e-10 7.96335864e-28 5.33214845e-10] [ 5.33214845e-10 7.72180274e-28 5.33214845e-10] [-1.50972435e-29 5.33214845e-10 5.33214845e-10] [ 1.40907606e-29 5.33214845e-10 -5.33214845e-10] [ 1.20777948e-29 -5.33214845e-10 5.33214845e-10] [-1.20777948e-29 -5.33214845e-10 -5.33214845e-10] [ 5.33214845e-10 -5.33214845e-10 -7.88284000e-28] [ 5.33214845e-10 5.33214845e-10 8.08413658e-28] [-5.33214845e-10 -5.33214845e-10 -7.82245103e-28] [-5.33214845e-10 5.33214845e-10 8.02374761e-28]] stress = [ 2.78742773e-10 2.78742773e-10 2.78742773e-10 -1.74595753e-26 -4.48708961e-33 3.53403564e-49] energy per atom = -20.370811504630915 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0