element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 16:10:28 -182.406569 24.536919 BFGS: 1 16:10:28 -196.625179 21.964475 BFGS: 2 16:10:28 -211.728928 19.528337 BFGS: 3 16:10:28 -230.034007 17.944984 BFGS: 4 16:10:28 -247.519373 16.777253 BFGS: 5 16:10:28 -263.501651 15.063094 BFGS: 6 16:10:28 -278.319719 13.488218 BFGS: 7 16:10:28 -290.250850 10.278887 BFGS: 8 16:10:28 -300.900304 7.884694 BFGS: 9 16:10:28 -308.432614 4.897852 BFGS: 10 16:10:28 -313.273780 3.400312 BFGS: 11 16:10:29 -315.407747 3.279961 BFGS: 12 16:10:29 -315.788856 3.695417 BFGS: 13 16:10:29 -316.362603 4.066370 BFGS: 14 16:10:29 -316.905890 4.297554 BFGS: 15 16:10:29 -317.451029 4.472687 BFGS: 16 16:10:29 -318.001562 4.624161 BFGS: 17 16:10:29 -318.558224 4.761147 BFGS: 18 16:10:29 -319.119046 4.885588 BFGS: 19 16:10:29 -319.684540 5.011595 BFGS: 20 16:10:29 -320.265895 5.117337 BFGS: 21 16:10:30 -320.825673 5.238931 BFGS: 22 16:10:30 -321.654429 5.126301 BFGS: 23 16:10:30 -322.338972 5.129782 BFGS: 24 16:10:30 -323.014216 5.144986 BFGS: 25 16:10:30 -323.682610 5.164973 BFGS: 26 16:10:30 -324.330508 5.225727 BFGS: 27 16:10:30 -324.991878 5.272053 BFGS: 28 16:10:31 -325.655812 5.322263 BFGS: 29 16:10:31 -326.326951 5.367783 BFGS: 30 16:10:31 -327.003351 5.411408 BFGS: 31 16:10:31 -327.685672 5.454599 BFGS: 32 16:10:31 -328.373092 5.491070 BFGS: 33 16:10:31 -329.064507 5.524037 BFGS: 34 16:10:31 -329.759187 5.552831 BFGS: 35 16:10:31 -330.455967 5.577300 BFGS: 36 16:10:31 -331.153617 5.597089 BFGS: 37 16:10:31 -331.850890 5.615940 BFGS: 38 16:10:31 -332.546679 5.625479 BFGS: 39 16:10:31 -333.241119 5.626307 BFGS: 40 16:10:31 -333.932257 5.624620 BFGS: 41 16:10:31 -334.618018 5.612467 BFGS: 42 16:10:31 -335.298412 5.591985 BFGS: 43 16:10:31 -335.971121 5.565511 BFGS: 44 16:10:31 -336.635773 5.532358 BFGS: 45 16:10:32 -337.291096 5.493778 BFGS: 46 16:10:32 -337.936759 5.449881 BFGS: 47 16:10:32 -338.572175 5.401665 BFGS: 48 16:10:32 -339.197386 5.349540 BFGS: 49 16:10:32 -339.812389 5.294421 BFGS: 50 16:10:32 -340.417679 5.236803 BFGS: 51 16:10:32 -341.013735 5.177535 BFGS: 52 16:10:32 -341.601486 5.118685 BFGS: 53 16:10:32 -342.181835 5.057732 BFGS: 54 16:10:32 -342.755730 4.996878 BFGS: 55 16:10:32 -343.324402 4.936467 BFGS: 56 16:10:32 -343.888923 4.877076 BFGS: 57 16:10:32 -344.450622 4.818878 BFGS: 58 16:10:32 -345.010506 4.762420 BFGS: 59 16:10:32 -345.569959 4.707643 BFGS: 60 16:10:33 -346.130747 4.656115 BFGS: 61 16:10:33 -346.693785 4.609746 BFGS: 62 16:10:33 -347.259505 4.564455 BFGS: 63 16:10:33 -347.828704 4.518523 BFGS: 64 16:10:33 -348.401788 4.470614 BFGS: 65 16:10:33 -348.988615 4.428446 BFGS: 66 16:10:33 -349.579354 4.400990 BFGS: 67 16:10:33 -350.100449 4.404656 BFGS: 68 16:10:33 -350.737675 4.371419 BFGS: 69 16:10:33 -351.390147 4.356796 BFGS: 70 16:10:33 -352.073381 4.346298 BFGS: 71 16:10:33 -352.793011 4.340564 BFGS: 72 16:10:34 -353.556785 4.347833 BFGS: 73 16:10:34 -354.365499 4.370551 BFGS: 74 16:10:34 -355.228086 4.400191 BFGS: 75 16:10:34 -356.153570 4.442997 BFGS: 76 16:10:34 -357.155630 4.504391 BFGS: 77 16:10:34 -358.252537 4.577693 BFGS: 78 16:10:34 -359.471434 4.670922 BFGS: 79 16:10:34 -360.854350 4.788041 BFGS: 80 16:10:34 -362.468194 4.935605 BFGS: 81 16:10:34 -364.425827 5.123582 BFGS: 82 16:10:34 -366.928814 5.372393 BFGS: 83 16:10:34 -370.112207 6.481257 BFGS: 84 16:10:34 -373.871370 8.072600 BFGS: 85 16:10:34 -378.128691 8.826881 BFGS: 86 16:10:34 -382.081259 6.196929 BFGS: 87 16:10:34 -383.670728 5.951388 BFGS: 88 16:10:34 -384.556908 5.939187 BFGS: 89 16:10:34 -385.383099 5.942766 BFGS: 90 16:10:34 -386.153775 5.917506 BFGS: 91 16:10:34 -386.889723 5.877976 BFGS: 92 16:10:34 -387.599815 5.829535 BFGS: 93 16:10:34 -388.289121 5.786105 BFGS: 94 16:10:34 -388.960187 5.727727 BFGS: 95 16:10:34 -389.614981 5.667138 BFGS: 96 16:10:34 -390.254683 5.604870 BFGS: 97 16:10:35 -390.880520 5.541788 BFGS: 98 16:10:35 -391.493725 5.482477 BFGS: 99 16:10:35 -392.095557 5.419937 BFGS: 100 16:10:35 -392.686374 5.357240 BFGS: 101 16:10:35 -393.267467 5.295495 BFGS: 102 16:10:35 -393.839661 5.234621 BFGS: 103 16:10:35 -394.403867 5.174811 BFGS: 104 16:10:35 -394.960903 5.116111 BFGS: 105 16:10:35 -395.511550 5.058568 BFGS: 106 16:10:35 -396.056532 5.002193 BFGS: 107 16:10:35 -396.596767 4.951060 BFGS: 108 16:10:35 -397.132772 4.897552 BFGS: 109 16:10:35 -397.664752 4.844441 BFGS: 110 16:10:35 -398.193547 4.792683 BFGS: 111 16:10:35 -398.719522 4.741859 BFGS: 112 16:10:35 -399.243174 4.692085 BFGS: 113 16:10:35 -399.765100 4.646906 BFGS: 114 16:10:35 -400.285387 4.598050 BFGS: 115 16:10:35 -400.804842 4.551375 BFGS: 116 16:10:35 -401.323345 4.505067 BFGS: 117 16:10:35 -401.841417 4.459744 BFGS: 118 16:10:35 -402.359289 4.415074 BFGS: 119 16:10:35 -402.877446 4.374614 BFGS: 120 16:10:35 -403.396081 4.334238 BFGS: 121 16:10:35 -403.915311 4.290329 BFGS: 122 16:10:36 -404.435726 4.252480 BFGS: 123 16:10:36 -404.957328 4.211146 BFGS: 124 16:10:36 -405.480160 4.169796 BFGS: 125 16:10:36 -406.004269 4.128577 BFGS: 126 16:10:36 -406.529774 4.087620 BFGS: 127 16:10:36 -407.056575 4.046723 BFGS: 128 16:10:36 -407.584411 4.007003 BFGS: 129 16:10:36 -408.114746 3.966160 BFGS: 130 16:10:36 -408.648038 3.925216 BFGS: 131 16:10:36 -409.185901 3.884614 BFGS: 132 16:10:36 -409.730363 3.886709 BFGS: 133 16:10:36 -410.284271 3.991443 BFGS: 134 16:10:36 -410.851334 4.101261 BFGS: 135 16:10:36 -411.436732 4.214924 BFGS: 136 16:10:36 -412.048169 4.334377 BFGS: 137 16:10:36 -412.697448 4.461114 BFGS: 138 16:10:36 -413.403259 4.599035 BFGS: 139 16:10:36 -414.187736 4.742583 BFGS: 140 16:10:36 -415.084682 4.896567 BFGS: 141 16:10:36 -416.136407 5.054977 BFGS: 142 16:10:36 -417.388884 5.211191 BFGS: 143 16:10:36 -418.891592 5.356108 BFGS: 144 16:10:36 -420.701697 5.485035 BFGS: 145 16:10:36 -422.890781 5.593737 BFGS: 146 16:10:37 -425.552677 5.681148 BFGS: 147 16:10:37 -428.796557 5.929248 BFGS: 148 16:10:37 -432.774013 6.521003 BFGS: 149 16:10:37 -437.644823 7.190723 BFGS: 150 16:10:37 -443.592254 7.915973 BFGS: 151 16:10:37 -450.772532 8.600256 BFGS: 152 16:10:37 -459.143497 8.951033 BFGS: 153 16:10:37 -467.636520 8.286946 BFGS: 154 16:10:37 -472.593598 6.840660 BFGS: 155 16:10:37 -474.946734 5.909290 BFGS: 156 16:10:37 -476.467248 5.710248 BFGS: 157 16:10:37 -477.701068 5.562253 BFGS: 158 16:10:37 -478.809445 5.450030 BFGS: 159 16:10:37 -479.852069 5.379051 BFGS: 160 16:10:37 -480.857047 5.373929 BFGS: 161 16:10:37 -481.837334 5.373195 BFGS: 162 16:10:37 -482.800531 5.373078 BFGS: 163 16:10:37 -483.751464 5.373751 BFGS: 164 16:10:37 -484.692885 5.374495 BFGS: 165 16:10:37 -485.626687 5.374638 BFGS: 166 16:10:37 -486.554119 5.373670 BFGS: 167 16:10:37 -487.476460 5.371104 BFGS: 168 16:10:37 -488.394543 5.367359 BFGS: 169 16:10:37 -489.308160 5.360610 BFGS: 170 16:10:37 -490.217761 5.351116 BFGS: 171 16:10:38 -491.123467 5.338631 BFGS: 172 16:10:38 -492.025433 5.322877 BFGS: 173 16:10:38 -492.923785 5.303668 BFGS: 174 16:10:38 -493.818664 5.280827 BFGS: 175 16:10:38 -494.710224 5.254221 BFGS: 176 16:10:38 -495.598652 5.223739 BFGS: 177 16:10:38 -496.484489 5.187043 BFGS: 178 16:10:38 -497.367276 5.149046 BFGS: 179 16:10:38 -498.247762 5.106701 BFGS: 180 16:10:38 -499.126609 5.060874 BFGS: 181 16:10:38 -500.006319 5.014275 BFGS: 182 16:10:38 -500.886382 4.959083 BFGS: 183 16:10:38 -501.766062 4.899953 BFGS: 184 16:10:38 -502.645966 4.836735 BFGS: 185 16:10:38 -503.526849 4.769368 BFGS: 186 16:10:38 -504.409673 4.700440 BFGS: 187 16:10:38 -505.293963 4.622833 BFGS: 188 16:10:38 -506.182202 4.542976 BFGS: 189 16:10:38 -507.075329 4.458697 BFGS: 190 16:10:38 -507.974949 4.369319 BFGS: 191 16:10:38 -508.879045 4.275040 BFGS: 192 16:10:38 -509.783286 4.172320 BFGS: 193 16:10:38 -510.690947 4.103366 BFGS: 194 16:10:38 -511.601642 4.093968 BFGS: 195 16:10:38 -512.515816 4.145106 BFGS: 196 16:10:38 -513.432455 4.263582 BFGS: 197 16:10:38 -514.354337 4.392311 BFGS: 198 16:10:38 -515.284572 4.529796 BFGS: 199 16:10:38 -516.226420 4.674865 BFGS: 200 16:10:38 -517.183588 4.827012 BFGS: 201 16:10:39 -518.160386 4.991291 BFGS: 202 16:10:39 -519.164403 5.159268 BFGS: 203 16:10:39 -520.196902 5.336302 BFGS: 204 16:10:39 -521.263989 5.523883 BFGS: 205 16:10:39 -522.372145 5.723624 BFGS: 206 16:10:39 -523.528462 5.937224 BFGS: 207 16:10:39 -524.740898 6.166092 BFGS: 208 16:10:39 -526.017331 6.411382 BFGS: 209 16:10:39 -527.362605 6.673756 BFGS: 210 16:10:39 -528.783878 6.945520 BFGS: 211 16:10:39 -530.278823 7.222940 BFGS: 212 16:10:39 -531.841319 7.493306 BFGS: 213 16:10:39 -533.461061 7.740318 BFGS: 214 16:10:39 -535.098988 7.933195 BFGS: 215 16:10:39 -536.701201 8.034849 BFGS: 216 16:10:39 -538.227800 8.013215 BFGS: 217 16:10:39 -539.639457 7.838859 BFGS: 218 16:10:39 -540.898501 7.503392 BFGS: 219 16:10:39 -541.979954 7.024020 BFGS: 220 16:10:39 -542.876976 6.441586 BFGS: 221 16:10:40 -543.599754 5.809551 BFGS: 222 16:10:40 -544.169761 5.179946 BFGS: 223 16:10:40 -544.613318 4.594060 BFGS: 224 16:10:40 -544.957368 4.911418 BFGS: 225 16:10:40 -545.227481 5.351453 BFGS: 226 16:10:40 -545.446953 5.730688 BFGS: 227 16:10:40 -545.635429 6.042811 BFGS: 228 16:10:40 -545.807238 6.289783 BFGS: 229 16:10:40 -545.971157 6.478306 BFGS: 230 16:10:40 -546.133050 6.616396 BFGS: 231 16:10:40 -546.295694 6.711379 BFGS: 232 16:10:40 -546.460296 6.770171 BFGS: 233 16:10:40 -546.627230 6.801656 BFGS: 234 16:10:40 -546.796544 6.810798 BFGS: 235 16:10:40 -546.967270 6.803318 BFGS: 236 16:10:40 -547.140030 6.785212 BFGS: 237 16:10:41 -547.313669 6.757112 BFGS: 238 16:10:41 -547.487683 6.726732 BFGS: 239 16:10:41 -547.661979 6.690710 BFGS: 240 16:10:41 -547.837328 6.647281 BFGS: 241 16:10:41 -548.016746 6.599281 BFGS: 242 16:10:41 -548.201883 6.548692 BFGS: 243 16:10:41 -548.391715 6.486428 BFGS: 244 16:10:41 -548.587225 6.421579 BFGS: 245 16:10:41 -548.789366 6.352607 BFGS: 246 16:10:42 -549.001048 6.278317 BFGS: 247 16:10:42 -549.220902 6.201726 BFGS: 248 16:10:42 -549.449754 6.123143 BFGS: 249 16:10:42 -549.688427 6.043347 BFGS: 250 16:10:42 -549.938526 5.961429 BFGS: 251 16:10:42 -550.199800 5.879412 BFGS: 252 16:10:42 -550.472978 5.797628 BFGS: 253 16:10:42 -550.759025 5.715171 BFGS: 254 16:10:42 -551.058958 5.634518 BFGS: 255 16:10:42 -551.372932 5.555702 BFGS: 256 16:10:43 -551.703221 5.479849 BFGS: 257 16:10:43 -552.048871 5.400372 BFGS: 258 16:10:43 -552.410255 5.325808 BFGS: 259 16:10:43 -552.787961 5.285239 BFGS: 260 16:10:43 -553.182434 5.359807 BFGS: 261 16:10:43 -553.594065 5.426664 BFGS: 262 16:10:43 -554.023411 5.488066 BFGS: 263 16:10:43 -554.470968 5.540763 BFGS: 264 16:10:43 -554.937428 5.590499 BFGS: 265 16:10:43 -555.422791 5.632009 BFGS: 266 16:10:43 -555.927942 5.669380 BFGS: 267 16:10:43 -556.452759 5.698893 BFGS: 268 16:10:43 -556.997865 5.724182 BFGS: 269 16:10:44 -557.563611 5.744375 BFGS: 270 16:10:44 -558.150403 5.759939 BFGS: 271 16:10:44 -558.758648 5.770946 BFGS: 272 16:10:44 -559.389031 5.780701 BFGS: 273 16:10:44 -560.042422 5.785014 BFGS: 274 16:10:44 -560.719410 5.786308 BFGS: 275 16:10:44 -561.419990 5.781735 BFGS: 276 16:10:44 -562.144471 5.776126 BFGS: 277 16:10:44 -562.893082 5.765667 BFGS: 278 16:10:44 -563.666664 5.754268 BFGS: 279 16:10:44 -564.465578 5.739162 BFGS: 280 16:10:44 -565.291153 5.723155 BFGS: 281 16:10:44 -566.144701 5.705384 BFGS: 282 16:10:45 -567.026136 5.689104 BFGS: 283 16:10:45 -567.936384 5.671227 BFGS: 284 16:10:45 -568.875068 5.648475 BFGS: 285 16:10:45 -569.844041 5.630045 BFGS: 286 16:10:45 -570.843429 5.608534 BFGS: 287 16:10:45 -571.874272 5.588849 BFGS: 288 16:10:45 -572.937129 5.568385 BFGS: 289 16:10:45 -574.033665 5.549633 BFGS: 290 16:10:45 -575.164127 5.531403 BFGS: 291 16:10:45 -576.329833 5.516414 BFGS: 292 16:10:46 -577.532115 5.503994 BFGS: 293 16:10:46 -578.771752 5.681547 BFGS: 294 16:10:46 -580.049696 5.933428 BFGS: 295 16:10:46 -581.366501 6.188865 BFGS: 296 16:10:46 -582.723929 6.453988 BFGS: 297 16:10:46 -584.123767 6.717594 BFGS: 298 16:10:46 -585.566403 6.987658 BFGS: 299 16:10:46 -587.052309 7.255158 BFGS: 300 16:10:46 -588.583029 7.527337 BFGS: 301 16:10:46 -590.159210 7.800304 BFGS: 302 16:10:46 -591.782568 8.079370 BFGS: 303 16:10:47 -593.453097 8.356382 BFGS: 304 16:10:47 -595.173431 8.650308 BFGS: 305 16:10:47 -596.942678 8.926038 BFGS: 306 16:10:47 -598.765919 9.229033 BFGS: 307 16:10:47 -600.635019 9.493011 BFGS: 308 16:10:47 -602.568480 9.841909 BFGS: 309 16:10:47 -604.514718 9.970908 BFGS: 310 16:10:47 -606.461159 10.101601 BFGS: 311 16:10:47 -608.407903 10.238691 BFGS: 312 16:10:47 -610.353945 10.370728 BFGS: 313 16:10:47 -612.292430 10.482856 BFGS: 314 16:10:47 -614.259698 10.669928 BFGS: 315 16:10:47 -616.228183 10.873087 BFGS: 316 16:10:47 -618.196061 11.680888 BFGS: 317 16:10:47 -620.165484 12.997415 BFGS: 318 16:10:48 -622.135506 14.404921 BFGS: 319 16:10:48 -624.105806 15.893901 BFGS: 320 16:10:48 -626.077237 17.450975 BFGS: 321 16:10:48 -628.049432 19.071488 BFGS: 322 16:10:48 -630.023600 20.742822 BFGS: 323 16:10:48 -632.000532 22.455268 BFGS: 324 16:10:48 -633.980756 24.197230 BFGS: 325 16:10:48 -635.964984 25.957196 BFGS: 326 16:10:48 -637.952527 27.720360 BFGS: 327 16:10:48 -639.943102 29.474218 BFGS: 328 16:10:48 -641.934847 31.201515 BFGS: 329 16:10:48 -643.925003 32.885886 BFGS: 330 16:10:48 -645.911680 34.511673 BFGS: 331 16:10:48 -647.890396 36.060553 BFGS: 332 16:10:48 -649.824146 37.433658 BFGS: 333 16:10:49 -651.757100 38.734512 BFGS: 334 16:10:49 -653.671175 39.916563 BFGS: 335 16:10:49 -655.564369 40.981059 BFGS: 336 16:10:49 -657.432540 41.918862 BFGS: 337 16:10:49 -659.272241 42.734105 BFGS: 338 16:10:49 -661.080751 43.425751 BFGS: 339 16:10:49 -662.854421 43.993564 BFGS: 340 16:10:49 -664.590919 44.441384 BFGS: 341 16:10:50 -666.288099 44.773912 BFGS: 342 16:10:50 -667.944706 44.996808 BFGS: 343 16:10:50 -669.560168 45.115584 BFGS: 344 16:10:50 -671.132035 45.135404 BFGS: 345 16:10:50 -672.661021 45.070464 BFGS: 346 16:10:50 -674.144133 44.917532 BFGS: 347 16:10:50 -675.582913 44.691694 BFGS: 348 16:10:50 -676.975269 44.393197 BFGS: 349 16:10:50 -678.323047 44.033685 BFGS: 350 16:10:51 -679.624832 43.614849 BFGS: 351 16:10:51 -680.881919 43.144993 BFGS: 352 16:10:51 -682.094093 42.626794 BFGS: 353 16:10:51 -683.262780 42.067315 BFGS: 354 16:10:51 -684.388363 41.468604 BFGS: 355 16:10:51 -685.472659 40.836093 BFGS: 356 16:10:51 -686.516637 40.175010 BFGS: 357 16:10:51 -687.520788 39.485076 BFGS: 358 16:10:52 -688.489165 38.776968 BFGS: 359 16:10:52 -689.420940 38.040766 BFGS: 360 16:10:52 -690.322164 37.298071 BFGS: 361 16:10:52 -691.187647 36.520406 BFGS: 362 16:10:52 -692.032388 35.764520 BFGS: 363 16:10:52 -692.842068 34.947428 BFGS: 364 16:10:52 -693.638692 34.182753 BFGS: 365 16:10:52 -694.404950 33.355088 BFGS: 366 16:10:52 -695.160678 32.568056 BFGS: 367 16:10:53 -695.898557 31.750580 BFGS: 368 16:10:53 -696.629484 30.953782 BFGS: 369 16:10:53 -697.352720 30.149063 BFGS: 370 16:10:53 -698.073970 29.359568 BFGS: 371 16:10:53 -698.795175 28.574292 BFGS: 372 16:10:53 -699.520131 27.806450 BFGS: 373 16:10:53 -700.250785 27.052760 BFGS: 374 16:10:53 -700.988853 26.323124 BFGS: 375 16:10:53 -701.735047 25.616037 BFGS: 376 16:10:54 -702.489077 24.939963 BFGS: 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30.920701 BFGS: 1033 16:11:59 -1036.637964 29.888479 BFGS: 1034 16:11:59 -1038.583770 28.838568 BFGS: 1035 16:11:59 -1040.505098 27.774829 BFGS: 1036 16:11:59 -1042.397641 26.696621 BFGS: 1037 16:11:59 -1044.257190 25.608794 BFGS: 1038 16:11:59 -1046.088026 24.520518 BFGS: 1039 16:11:59 -1047.869874 23.411078 BFGS: 1040 16:11:59 -1049.597765 22.289111 BFGS: 1041 16:11:59 -1051.263562 21.150623 BFGS: 1042 16:11:59 -1052.860760 20.000619 BFGS: 1043 16:11:59 -1054.381187 18.840541 BFGS: 1044 16:11:59 -1055.817128 17.671409 BFGS: 1045 16:11:59 -1057.155933 16.494236 BFGS: 1046 16:11:59 -1058.384086 15.309948 BFGS: 1047 16:12:00 -1059.483621 14.104859 BFGS: 1048 16:12:00 -1060.441456 12.891247 BFGS: 1049 16:12:00 -1061.237310 11.669032 BFGS: 1050 16:12:00 -1061.850838 10.407482 BFGS: 1051 16:12:00 -1062.254223 9.106032 BFGS: 1052 16:12:00 -1062.407732 8.161201 BFGS: 1053 16:12:00 -1062.488000 7.828431 BFGS: 1054 16:12:00 -1062.705891 7.270941 BFGS: 1055 16:12:00 -1062.919502 7.178875 BFGS: 1056 16:12:00 -1063.106144 7.024825 BFGS: 1057 16:12:00 -1063.302118 6.860506 BFGS: 1058 16:12:00 -1063.510860 6.685504 BFGS: 1059 16:12:01 -1063.733604 6.546036 BFGS: 1060 16:12:01 -1063.969242 6.394646 BFGS: 1061 16:12:01 -1064.217725 6.243810 BFGS: 1062 16:12:01 -1064.478567 6.085805 BFGS: 1063 16:12:01 -1064.751604 5.930171 BFGS: 1064 16:12:01 -1065.036070 5.769625 BFGS: 1065 16:12:01 -1065.331445 5.611742 BFGS: 1066 16:12:01 -1065.636570 5.451177 BFGS: 1067 16:12:02 -1065.949484 5.293236 BFGS: 1068 16:12:02 -1066.268676 5.132728 BFGS: 1069 16:12:02 -1066.591344 5.347890 BFGS: 1070 16:12:02 -1066.915878 6.069990 BFGS: 1071 16:12:02 -1067.238886 6.756831 BFGS: 1072 16:12:02 -1067.559218 7.504795 BFGS: 1073 16:12:02 -1067.873223 8.154100 BFGS: 1074 16:12:02 -1068.179529 8.852915 BFGS: 1075 16:12:03 -1068.474334 9.401219 BFGS: 1076 16:12:03 -1068.760323 10.032351 BFGS: 1077 16:12:03 -1069.030514 10.431371 BFGS: 1078 16:12:03 -1069.289744 10.955917 BFGS: 1079 16:12:03 -1069.528886 11.149045 BFGS: 1080 16:12:03 -1069.755937 11.536447 BFGS: 1081 16:12:03 -1069.961440 11.469396 BFGS: 1082 16:12:03 -1070.155618 11.577123 BFGS: 1083 16:12:04 -1070.333820 11.121820 BFGS: 1084 16:12:04 -1070.509313 10.626784 BFGS: 1085 16:12:04 -1070.695058 8.867614 BFGS: 1086 16:12:04 -1070.844874 7.492880 BFGS: 1087 16:12:04 -1071.054739 4.554562 BFGS: 1088 16:12:04 -1071.196595 3.040621 BFGS: 1089 16:12:04 -1071.357712 2.470363 BFGS: 1090 16:12:04 -1071.542249 2.283924 BFGS: 1091 16:12:05 -1071.684725 1.982370 BFGS: 1092 16:12:05 -1071.774217 1.716589 BFGS: 1093 16:12:05 -1071.836515 1.465740 BFGS: 1094 16:12:05 -1071.872807 1.223299 BFGS: 1095 16:12:05 -1071.882865 1.094297 BFGS: 1096 16:12:05 -1071.886452 1.089283 BFGS: 1097 16:12:05 -1071.891863 1.136920 BFGS: 1098 16:12:05 -1071.893133 1.171230 BFGS: 1099 16:12:06 -1071.893903 1.213640 BFGS: 1100 16:12:06 -1071.894083 1.220984 BFGS: 1101 16:12:06 -1071.894879 1.249911 BFGS: 1102 16:12:06 -1071.895799 1.269869 BFGS: 1103 16:12:06 -1071.899288 1.319930 BFGS: 1104 16:12:06 -1071.907281 1.396440 BFGS: 1105 16:12:06 -1071.929738 1.547104 BFGS: 1106 16:12:07 -1071.992304 1.886105 BFGS: 1107 16:12:07 -1072.223643 3.423810 BFGS: 1108 16:12:07 -1072.546452 4.765199 BFGS: 1109 16:12:07 -1073.118621 6.008202 BFGS: 1110 16:12:07 -1074.023525 6.945908 BFGS: 1111 16:12:07 -1074.933324 7.439006 BFGS: 1112 16:12:07 -1075.836206 7.738248 BFGS: 1113 16:12:07 -1076.722729 7.947717 BFGS: 1114 16:12:08 -1077.590955 8.114796 BFGS: 1115 16:12:08 -1078.440261 8.259235 BFGS: 1116 16:12:08 -1079.264255 8.402271 BFGS: 1117 16:12:08 -1080.062461 8.547437 BFGS: 1118 16:12:08 -1080.833699 8.698684 BFGS: 1119 16:12:08 -1081.576698 8.854504 BFGS: 1120 16:12:08 -1082.296496 9.018759 BFGS: 1121 16:12:08 -1083.044115 9.228058 BFGS: 1122 16:12:09 -1083.845173 9.366078 BFGS: 1123 16:12:09 -1084.701870 9.364513 BFGS: 1124 16:12:09 -1085.587518 9.135810 BFGS: 1125 16:12:09 -1086.446561 8.754215 BFGS: 1126 16:12:09 -1087.248376 8.335884 BFGS: 1127 16:12:09 -1087.992616 8.091212 BFGS: 1128 16:12:09 -1088.688187 8.176626 BFGS: 1129 16:12:09 -1089.342394 8.249631 BFGS: 1130 16:12:10 -1089.960214 8.312440 BFGS: 1131 16:12:10 -1090.545285 8.366561 BFGS: 1132 16:12:10 -1091.100460 8.413028 BFGS: 1133 16:12:10 -1091.628190 8.452594 BFGS: 1134 16:12:10 -1092.130705 8.485797 BFGS: 1135 16:12:10 -1092.610157 8.513045 BFGS: 1136 16:12:10 -1093.068652 8.534633 BFGS: 1137 16:12:10 -1093.508311 8.550796 BFGS: 1138 16:12:11 -1093.931247 8.561691 BFGS: 1139 16:12:11 -1094.339597 8.567448 BFGS: 1140 16:12:11 -1094.735484 8.568133 BFGS: 1141 16:12:11 -1095.121286 8.564174 BFGS: 1142 16:12:11 -1095.498937 8.554189 BFGS: 1143 16:12:11 -1095.870596 8.539977 BFGS: 1144 16:12:11 -1096.238108 8.520491 BFGS: 1145 16:12:11 -1096.603412 8.495751 BFGS: 1146 16:12:11 -1096.969085 8.472389 BFGS: 1147 16:12:12 -1097.335798 8.439197 BFGS: 1148 16:12:12 -1097.706005 8.404681 BFGS: 1149 16:12:12 -1098.077764 8.359086 BFGS: 1150 16:12:12 -1098.459286 8.315921 BFGS: 1151 16:12:12 -1098.852678 8.268282 BFGS: 1152 16:12:12 -1099.262924 8.219984 BFGS: 1153 16:12:12 -1099.689115 8.166930 BFGS: 1154 16:12:12 -1100.132602 8.112845 BFGS: 1155 16:12:13 -1100.588562 8.053512 BFGS: 1156 16:12:13 -1101.057091 7.993997 BFGS: 1157 16:12:13 -1101.531190 7.928672 BFGS: 1158 16:12:13 -1102.012758 7.864853 BFGS: 1159 16:12:13 -1102.492702 7.793208 BFGS: 1160 16:12:13 -1102.980818 7.732522 BFGS: 1161 16:12:13 -1103.466746 7.668881 BFGS: 1162 16:12:13 -1103.951257 7.596236 BFGS: 1163 16:12:14 -1104.433608 7.520003 BFGS: 1164 16:12:14 -1104.914371 7.441844 BFGS: 1165 16:12:14 -1105.394254 7.361755 BFGS: 1166 16:12:14 -1105.876207 7.279850 BFGS: 1167 16:12:14 -1106.368209 7.197865 BFGS: 1168 16:12:14 -1106.882560 7.108185 BFGS: 1169 16:12:14 -1107.441693 7.011278 BFGS: 1170 16:12:15 -1108.069267 6.907622 BFGS: 1171 16:12:15 -1108.744132 6.792462 BFGS: 1172 16:12:15 -1109.463689 6.675702 BFGS: 1173 16:12:15 -1110.231000 6.557393 BFGS: 1174 16:12:15 -1111.053035 6.434858 BFGS: 1175 16:12:15 -1111.947278 6.304952 BFGS: 1176 16:12:15 -1112.921185 6.171991 BFGS: 1177 16:12:15 -1113.987378 6.034747 BFGS: 1178 16:12:16 -1115.174309 5.898227 BFGS: 1179 16:12:16 -1116.500302 5.755317 BFGS: 1180 16:12:16 -1118.004151 5.610501 BFGS: 1181 16:12:16 -1119.713661 5.463913 BFGS: 1182 16:12:16 -1121.706107 5.318231 BFGS: 1183 16:12:16 -1124.040414 5.232382 BFGS: 1184 16:12:16 -1126.816227 5.528388 BFGS: 1185 16:12:16 -1130.139318 5.815346 BFGS: 1186 16:12:16 -1134.178855 6.150504 BFGS: 1187 16:12:16 -1138.382464 6.409945 BFGS: 1188 16:12:16 -1142.724694 6.606307 BFGS: 1189 16:12:16 -1147.158259 6.743035 BFGS: 1190 16:12:17 -1151.636513 6.813109 BFGS: 1191 16:12:17 -1156.108731 6.764890 BFGS: 1192 16:12:17 -1160.551185 6.601094 BFGS: 1193 16:12:17 -1164.935260 6.310287 BFGS: 1194 16:12:17 -1169.084749 5.829609 BFGS: 1195 16:12:17 -1172.344592 5.297373 BFGS: 1196 16:12:17 -1175.058046 4.737419 BFGS: 1197 16:12:18 -1177.474646 4.104793 BFGS: 1198 16:12:18 -1179.739358 3.416701 BFGS: 1199 16:12:18 -1181.969731 3.089897 BFGS: 1200 16:12:18 -1184.221563 2.778117 BFGS: 1201 16:12:18 -1186.640068 2.485625 BFGS: 1202 16:12:19 -1189.100578 2.315261 BFGS: 1203 16:12:19 -1191.169630 2.425124 BFGS: 1204 16:12:19 -1192.838569 3.684729 BFGS: 1205 16:12:19 -1194.000767 4.351713 BFGS: 1206 16:12:19 -1194.611017 4.433603 BFGS: 1207 16:12:20 -1195.049927 4.318718 BFGS: 1208 16:12:20 -1195.398687 4.102667 BFGS: 1209 16:12:20 -1195.695397 3.846810 BFGS: 1210 16:12:20 -1195.949859 3.554914 BFGS: 1211 16:12:20 -1196.175534 3.256259 BFGS: 1212 16:12:20 -1196.370280 2.945816 BFGS: 1213 16:12:20 -1196.546937 2.624694 BFGS: 1214 16:12:20 -1196.697426 2.302407 BFGS: 1215 16:12:20 -1196.834821 2.008359 BFGS: 1216 16:12:21 -1196.949297 1.704057 BFGS: 1217 16:12:21 -1197.054374 1.392050 BFGS: 1218 16:12:21 -1197.137132 1.109287 BFGS: 1219 16:12:21 -1197.212066 0.827787 BFGS: 1220 16:12:21 -1197.268914 0.681544 BFGS: 1221 16:12:21 -1197.316313 0.542255 BFGS: 1222 16:12:21 -1197.350697 0.645146 BFGS: 1223 16:12:21 -1197.375990 0.575814 BFGS: 1224 16:12:21 -1197.392014 0.633679 BFGS: 1225 16:12:21 -1197.401286 0.581270 BFGS: 1226 16:12:21 -1197.406005 0.675992 BFGS: 1227 16:12:21 -1197.410556 0.689154 BFGS: 1228 16:12:21 -1197.419067 0.584767 BFGS: 1229 16:12:21 -1197.427798 0.301896 BFGS: 1230 16:12:22 -1197.431083 0.137153 BFGS: 1231 16:12:22 -1197.431938 0.065074 BFGS: 1232 16:12:22 -1197.432119 0.035731 BFGS: 1233 16:12:22 -1197.432185 0.016760 BFGS: 1234 16:12:22 -1197.432206 0.006358 BFGS: 1235 16:12:22 -1197.432208 0.002217 BFGS: 1236 16:12:22 -1197.432209 0.001584 BFGS: 1237 16:12:22 -1197.432209 0.001150 BFGS: 1238 16:12:22 -1197.432209 0.000589 BFGS: 1239 16:12:22 -1197.432209 0.000296 BFGS: 1240 16:12:22 -1197.432209 0.000178 BFGS: 1241 16:12:22 -1197.432209 0.000102 BFGS: 1242 16:12:23 -1197.432209 0.000039 BFGS: 1243 16:12:23 -1197.432209 0.000009 BFGS: 1244 16:12:23 -1197.432209 0.000004 BFGS: 1245 16:12:23 -1197.432209 0.000001 BFGS: 1246 16:12:23 -1197.432209 0.000000 BFGS: 1247 16:12:23 -1197.432209 0.000000 BFGS: 1248 16:12:23 -1197.432209 0.000000 Minimization converged after 1248 steps. Maximum force component: 1.015291724637562e-08 eV/Angstrom Maximum stress component: 2.1526145902562994e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.68471928 0.18471928 0. ] [0.31528072 0.81528072 0. ] [0.18471928 0.31528072 0. ] [0.81528072 0.68471928 0. ] [0.68471928 0.81528072 0.5 ] [0.31528072 0.18471928 0.5 ] [0.18471928 0.68471928 0.5 ] [0.81528072 0.31528072 0.5 ] [0.88878489 0.88878489 0.25 ] [0.11121511 0.11121511 0.25 ] [0.88878489 0.11121511 0.75 ] [0.11121511 0.88878489 0.75 ] [0.38878489 0.38878489 0.75 ] [0.61121511 0.61121511 0.75 ] [0.38878489 0.61121511 0.25 ] [0.61121511 0.38878489 0.25 ] [0.36967183 0.91007576 0.4490966 ] [0.63032817 0.08992424 0.4490966 ] [0.91007576 0.63032817 0.5509034 ] [0.08992424 0.36967183 0.5509034 ] [0.36967183 0.08992424 0.9490966 ] [0.63032817 0.91007576 0.9490966 ] [0.91007576 0.36967183 0.0509034 ] [0.08992424 0.63032817 0.0509034 ] [0.86967183 0.41007576 0.9490966 ] [0.13032817 0.58992424 0.9490966 ] [0.41007576 0.13032817 0.0509034 ] [0.58992424 0.86967183 0.0509034 ] [0.86967183 0.58992424 0.4490966 ] [0.13032817 0.41007576 0.4490966 ] [0.41007576 0.86967183 0.5509034 ] [0.58992424 0.13032817 0.5509034 ] [0.37079991 0.24084324 0.35155777] [0.62920009 0.75915676 0.35155777] [0.24084324 0.62920009 0.64844223] [0.75915676 0.37079991 0.64844223] [0.37079991 0.75915676 0.85155777] [0.62920009 0.24084324 0.85155777] [0.24084324 0.37079991 0.14844223] [0.75915676 0.62920009 0.14844223] [0.87079991 0.74084324 0.85155777] [0.12920009 0.25915676 0.85155777] [0.74084324 0.12920009 0.14844223] [0.25915676 0.87079991 0.14844223] [0.87079991 0.25915676 0.35155777] [0.12920009 0.74084324 0.35155777] [0.74084324 0.87079991 0.64844223] [0.25915676 0.12920009 0.64844223]] cellpar = Cell([[4.04969712749186, 4.6277239224894467e-35, 4.843120969094632e-35], [1.2079028050455318e-35, 4.049697127492094, -1.057699429359319e-15], [6.069956437001552e-35, -1.0296107601104258e-15, 12.067129870621597]]) forces = [[-6.29384379e-10 -6.29384379e-10 1.64477732e-25] [ 6.29384379e-10 6.29384379e-10 -1.64458694e-25] [-6.29384379e-10 6.29384379e-10 -1.64458694e-25] [ 6.29384379e-10 -6.29384379e-10 1.64382540e-25] [-6.29384379e-10 6.29384379e-10 -1.64349222e-25] [ 6.29384379e-10 -6.29384379e-10 1.64458694e-25] [-6.29384379e-10 -6.29384379e-10 1.64611002e-25] [ 6.29384379e-10 6.29384379e-10 -1.64420617e-25] [ 1.01529172e-08 1.01529172e-08 -2.65204237e-24] [-1.01529172e-08 -1.01529172e-08 2.65204237e-24] [ 1.01529172e-08 -1.01529172e-08 2.65196213e-24] [-1.01529172e-08 1.01529172e-08 -2.65183295e-24] [ 1.01529172e-08 1.01529172e-08 -2.65205189e-24] [-1.01529172e-08 -1.01529172e-08 2.65188531e-24] [ 1.01529172e-08 -1.01529172e-08 2.65204237e-24] [-1.01529172e-08 1.01529172e-08 -2.65150929e-24] [-7.47488847e-11 -3.33000543e-10 -5.55569806e-09] [ 7.47488847e-11 3.33000543e-10 -5.55569806e-09] [-3.33000543e-10 7.47488847e-11 5.55569806e-09] [ 3.33000543e-10 -7.47488847e-11 5.55569806e-09] [-7.47488847e-11 3.33000543e-10 -5.55569806e-09] [ 7.47488847e-11 -3.33000543e-10 -5.55569806e-09] [-3.33000543e-10 -7.47488847e-11 5.55569806e-09] [ 3.33000543e-10 7.47488847e-11 5.55569806e-09] [-7.47488847e-11 -3.33000543e-10 -5.55569806e-09] [ 7.47488847e-11 3.33000543e-10 -5.55569806e-09] [-3.33000543e-10 7.47488847e-11 5.55569806e-09] [ 3.33000543e-10 -7.47488847e-11 5.55569806e-09] [-7.47488847e-11 3.33000543e-10 -5.55569806e-09] [ 7.47488847e-11 -3.33000543e-10 -5.55569806e-09] [-3.33000543e-10 -7.47488847e-11 5.55569806e-09] [ 3.33000543e-10 7.47488847e-11 5.55569806e-09] [ 1.38650756e-09 -2.37758535e-11 5.52936948e-09] [-1.38650756e-09 2.37758535e-11 5.52936948e-09] [-2.37758535e-11 -1.38650756e-09 -5.52936948e-09] [ 2.37758535e-11 1.38650756e-09 -5.52936948e-09] [ 1.38650756e-09 2.37758535e-11 5.52936948e-09] [-1.38650756e-09 -2.37758535e-11 5.52936948e-09] [-2.37758535e-11 1.38650756e-09 -5.52936948e-09] [ 2.37758535e-11 -1.38650756e-09 -5.52936948e-09] [ 1.38650756e-09 -2.37758535e-11 5.52936948e-09] [-1.38650756e-09 2.37758535e-11 5.52936948e-09] [-2.37758535e-11 -1.38650756e-09 -5.52936948e-09] [ 2.37758535e-11 1.38650756e-09 -5.52936948e-09] [ 1.38650756e-09 2.37758535e-11 5.52936948e-09] [-1.38650756e-09 -2.37758535e-11 5.52936948e-09] [-2.37758535e-11 1.38650756e-09 -5.52936948e-09] [ 2.37758535e-11 -1.38650756e-09 -5.52936948e-09]] stress = [2.15261459e-10 2.15261459e-10 6.55279709e-11 9.45698625e-26 1.84385368e-45 2.40421318e-60] energy per atom = -24.946504358683857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0