element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 12:12:09 -246.064635 23.257315 BFGS: 1 12:12:09 -277.141551 20.788277 BFGS: 2 12:12:10 -300.537847 13.811894 BFGS: 3 12:12:10 -311.499790 17.102414 BFGS: 4 12:12:11 -324.716371 8.265283 BFGS: 5 12:12:11 -330.942223 6.233201 BFGS: 6 12:12:11 -336.481192 5.288250 BFGS: 7 12:12:12 -340.134663 3.981350 BFGS: 8 12:12:12 -343.341174 4.338799 BFGS: 9 12:12:12 -346.016546 4.981855 BFGS: 10 12:12:13 -348.437156 5.433221 BFGS: 11 12:12:13 -350.648240 5.728653 BFGS: 12 12:12:14 -352.640806 5.876568 BFGS: 13 12:12:14 -354.434722 5.899620 BFGS: 14 12:12:15 -356.088870 5.845365 BFGS: 15 12:12:15 -357.658681 5.764428 BFGS: 16 12:12:16 -359.180579 5.782771 BFGS: 17 12:12:16 -360.664147 5.766442 BFGS: 18 12:12:17 -362.112185 5.720347 BFGS: 19 12:12:17 -363.522408 5.655495 BFGS: 20 12:12:17 -364.891609 5.578081 BFGS: 21 12:12:18 -366.215385 5.496183 BFGS: 22 12:12:18 -367.489084 5.409255 BFGS: 23 12:12:19 -368.709269 5.315166 BFGS: 24 12:12:19 -369.867320 5.221365 BFGS: 25 12:12:20 -370.971530 5.132372 BFGS: 26 12:12:20 -372.034113 5.048355 BFGS: 27 12:12:21 -373.071350 4.972275 BFGS: 28 12:12:21 -374.097515 4.905507 BFGS: 29 12:12:22 -375.123244 4.847071 BFGS: 30 12:12:22 -376.154224 4.803111 BFGS: 31 12:12:23 -377.195137 4.761049 BFGS: 32 12:12:23 -378.247363 4.728474 BFGS: 33 12:12:24 -379.307048 4.698100 BFGS: 34 12:12:24 -380.376250 4.668624 BFGS: 35 12:12:24 -381.452744 4.641708 BFGS: 36 12:12:25 -382.535521 4.617249 BFGS: 37 12:12:25 -383.623283 4.593726 BFGS: 38 12:12:26 -384.714472 4.570846 BFGS: 39 12:12:26 -385.808210 4.551605 BFGS: 40 12:12:27 -386.902245 4.529498 BFGS: 41 12:12:27 -387.997017 4.506995 BFGS: 42 12:12:28 -389.091363 4.484213 BFGS: 43 12:12:28 -390.184958 4.453385 BFGS: 44 12:12:29 -391.288092 4.432862 BFGS: 45 12:12:29 -392.389355 4.412219 BFGS: 46 12:12:30 -393.484365 4.390373 BFGS: 47 12:12:30 -394.566153 4.372185 BFGS: 48 12:12:31 -395.627850 4.344718 BFGS: 49 12:12:31 -396.662967 4.319543 BFGS: 50 12:12:32 -397.666904 4.289850 BFGS: 51 12:12:32 -398.638494 4.258249 BFGS: 52 12:12:33 -399.577892 4.225112 BFGS: 53 12:12:33 -400.486736 4.190883 BFGS: 54 12:12:34 -401.367493 4.156033 BFGS: 55 12:12:34 -402.222967 4.120997 BFGS: 56 12:12:34 -403.055933 4.088639 BFGS: 57 12:12:35 -403.869127 4.054035 BFGS: 58 12:12:35 -404.664243 4.020242 BFGS: 59 12:12:36 -405.443679 3.995220 BFGS: 60 12:12:36 -406.206876 3.962103 BFGS: 61 12:12:37 -406.957082 3.938915 BFGS: 62 12:12:38 -407.693375 3.931583 BFGS: 63 12:12:38 -408.417719 3.925811 BFGS: 64 12:12:39 -409.131929 3.920903 BFGS: 65 12:12:39 -409.836051 3.915527 BFGS: 66 12:12:40 -410.530462 3.909689 BFGS: 67 12:12:40 -411.215424 3.903093 BFGS: 68 12:12:41 -411.891247 3.895775 BFGS: 69 12:12:41 -412.558248 3.887847 BFGS: 70 12:12:42 -413.216776 3.879571 BFGS: 71 12:12:42 -413.867222 3.871306 BFGS: 72 12:12:43 -414.510025 3.863499 BFGS: 73 12:12:43 -415.145672 3.856660 BFGS: 74 12:12:44 -415.774705 3.851346 BFGS: 75 12:12:44 -416.397715 3.848137 BFGS: 76 12:12:45 -417.015340 3.847624 BFGS: 77 12:12:46 -417.628260 3.850392 BFGS: 78 12:12:46 -418.237191 3.857010 BFGS: 79 12:12:47 -418.842936 3.869066 BFGS: 80 12:12:47 -419.446062 3.884586 BFGS: 81 12:12:48 -420.047616 3.905727 BFGS: 82 12:12:48 -420.648296 3.932678 BFGS: 83 12:12:49 -421.249042 3.969000 BFGS: 84 12:12:49 -421.848353 4.007259 BFGS: 85 12:12:50 -422.449553 4.053279 BFGS: 86 12:12:51 -423.052925 4.106336 BFGS: 87 12:12:51 -423.658917 4.166541 BFGS: 88 12:12:52 -424.267730 4.233797 BFGS: 89 12:12:52 -424.879213 4.307830 BFGS: 90 12:12:53 -425.493050 4.387603 BFGS: 91 12:12:53 -426.112999 4.478277 BFGS: 92 12:12:54 -426.738471 4.576412 BFGS: 93 12:12:54 -427.373048 4.685121 BFGS: 94 12:12:55 -428.023985 4.804419 BFGS: 95 12:12:55 -428.690633 4.936815 BFGS: 96 12:12:56 -429.376496 5.085880 BFGS: 97 12:12:57 -430.087460 5.240648 BFGS: 98 12:12:57 -430.826891 5.415758 BFGS: 99 12:12:58 -431.601811 5.595739 BFGS: 100 12:12:59 -432.415038 5.784100 BFGS: 101 12:12:59 -433.271159 5.984846 BFGS: 102 12:13:00 -434.171514 6.191241 BFGS: 103 12:13:00 -435.123310 6.402751 BFGS: 104 12:13:01 -436.133956 6.623371 BFGS: 105 12:13:01 -437.242616 6.858644 BFGS: 106 12:13:02 -438.514796 7.104934 BFGS: 107 12:13:03 -440.068697 7.293833 BFGS: 108 12:13:03 -441.874075 7.134841 BFGS: 109 12:13:04 -443.520888 6.934915 BFGS: 110 12:13:04 -445.617831 6.860894 BFGS: 111 12:13:05 -448.047550 7.571213 BFGS: 112 12:13:05 -450.947050 8.203817 BFGS: 113 12:13:06 -453.260822 8.250464 BFGS: 114 12:13:07 -458.523925 10.836792 BFGS: 115 12:13:07 -463.814469 12.107571 BFGS: 116 12:13:08 -473.652332 13.441451 BFGS: 117 12:13:08 -485.173188 14.257987 BFGS: 118 12:13:09 -495.114423 14.506879 BFGS: 119 12:13:10 -502.959652 14.370412 BFGS: 120 12:13:10 -509.191872 14.047429 BFGS: 121 12:13:11 -513.524049 13.719640 BFGS: 122 12:13:12 -518.492655 13.247390 BFGS: 123 12:13:12 -526.948258 11.847253 BFGS: 124 12:13:13 -538.155991 9.664527 BFGS: 125 12:13:13 -544.814797 6.477909 BFGS: 126 12:13:14 -547.334935 8.900359 BFGS: 127 12:13:15 -551.454014 12.482787 BFGS: 128 12:13:15 -555.661972 16.409880 BFGS: 129 12:13:16 -560.117241 20.238277 BFGS: 130 12:13:17 -564.409583 23.228431 BFGS: 131 12:13:17 -567.160373 23.973538 BFGS: 132 12:13:18 -568.053119 22.379154 BFGS: 133 12:13:18 -568.935569 21.206786 BFGS: 134 12:13:19 -569.818295 20.336866 BFGS: 135 12:13:20 -570.697937 19.568155 BFGS: 136 12:13:20 -571.577203 18.902652 BFGS: 137 12:13:21 -572.455309 18.280155 BFGS: 138 12:13:22 -573.333133 17.702246 BFGS: 139 12:13:22 -574.211019 17.138460 BFGS: 140 12:13:23 -575.087630 16.613282 BFGS: 141 12:13:23 -575.963899 16.085780 BFGS: 142 12:13:24 -576.840506 15.568127 BFGS: 143 12:13:24 -577.717096 15.046128 BFGS: 144 12:13:25 -578.594016 14.528874 BFGS: 145 12:13:26 -579.470750 14.004203 BFGS: 146 12:13:26 -580.347415 13.480524 BFGS: 147 12:13:27 -581.223286 12.946372 BFGS: 148 12:13:27 -582.098286 12.683414 BFGS: 149 12:13:28 -582.971406 12.611289 BFGS: 150 12:13:28 -583.842396 12.533232 BFGS: 151 12:13:29 -584.709858 12.445441 BFGS: 152 12:13:29 -585.573407 12.351857 BFGS: 153 12:13:30 -586.431096 12.246863 BFGS: 154 12:13:31 -587.282510 12.136942 BFGS: 155 12:13:31 -588.124889 12.012850 BFGS: 156 12:13:32 -588.958218 11.894901 BFGS: 157 12:13:32 -589.778606 11.748775 BFGS: 158 12:13:33 -590.586159 11.606278 BFGS: 159 12:13:33 -591.375077 11.436439 BFGS: 160 12:13:34 -592.147477 11.280158 BFGS: 161 12:13:34 -592.895712 11.087127 BFGS: 162 12:13:35 -593.623103 10.914313 BFGS: 163 12:13:36 -594.322328 10.705712 BFGS: 164 12:13:36 -594.996008 10.513131 BFGS: 165 12:13:37 -595.639516 10.295004 BFGS: 166 12:13:37 -596.254201 10.087656 BFGS: 167 12:13:38 -596.838375 9.872213 BFGS: 168 12:13:38 -597.393840 9.657809 BFGS: 169 12:13:39 -597.921257 9.436440 BFGS: 170 12:13:40 -598.423835 9.225631 BFGS: 171 12:13:40 -598.904210 9.014674 BFGS: 172 12:13:41 -599.366714 8.817304 BFGS: 173 12:13:41 -599.815011 8.624851 BFGS: 174 12:13:42 -600.253479 8.448198 BFGS: 175 12:13:42 -600.685445 8.279091 BFGS: 176 12:13:43 -601.114715 8.127369 BFGS: 177 12:13:44 -601.542791 7.983711 BFGS: 178 12:13:44 -601.972073 7.852543 BFGS: 179 12:13:45 -602.403729 7.730069 BFGS: 180 12:13:46 -602.838691 7.618386 BFGS: 181 12:13:47 -603.277341 7.513550 BFGS: 182 12:13:47 -603.719933 7.417348 BFGS: 183 12:13:48 -604.166306 7.326019 BFGS: 184 12:13:49 -604.616227 7.241094 BFGS: 185 12:13:49 -605.069086 7.308613 BFGS: 186 12:13:50 -605.524026 7.567987 BFGS: 187 12:13:51 -605.978811 7.824272 BFGS: 188 12:13:51 -606.433287 8.078396 BFGS: 189 12:13:52 -606.887340 8.331026 BFGS: 190 12:13:52 -607.341092 8.579320 BFGS: 191 12:13:53 -607.795135 8.831025 BFGS: 192 12:13:54 -608.248647 9.081901 BFGS: 193 12:13:54 -608.701753 9.331985 BFGS: 194 12:13:55 -609.154587 9.581318 BFGS: 195 12:13:55 -609.607349 9.829929 BFGS: 196 12:13:55 -610.060509 10.076404 BFGS: 197 12:13:56 -610.513896 10.322906 BFGS: 198 12:13:56 -610.968314 10.568443 BFGS: 199 12:13:57 -611.423814 10.813976 BFGS: 200 12:13:57 -611.880612 11.061403 BFGS: 201 12:13:58 -612.338964 11.304424 BFGS: 202 12:13:58 -612.799215 11.544959 BFGS: 203 12:13:58 -613.258089 11.790256 BFGS: 204 12:13:59 -613.719023 12.030387 BFGS: 205 12:13:59 -614.185806 12.267818 BFGS: 206 12:14:00 -614.656726 12.504015 BFGS: 207 12:14:00 -615.131271 12.739086 BFGS: 208 12:14:01 -615.609648 12.973025 BFGS: 209 12:14:02 -616.092639 13.205795 BFGS: 210 12:14:02 -616.580073 13.437371 BFGS: 211 12:14:03 -617.072374 13.666765 BFGS: 212 12:14:04 -617.569839 13.895528 BFGS: 213 12:14:04 -618.072928 14.123425 BFGS: 214 12:14:05 -618.582434 14.347352 BFGS: 215 12:14:06 -619.099274 14.573750 BFGS: 216 12:14:06 -619.623241 14.799349 BFGS: 217 12:14:07 -620.154418 15.029265 BFGS: 218 12:14:08 -620.693156 15.251932 BFGS: 219 12:14:09 -621.239893 15.473745 BFGS: 220 12:14:09 -621.795002 15.694896 BFGS: 221 12:14:10 -622.358925 15.915317 BFGS: 222 12:14:11 -622.932093 16.135030 BFGS: 223 12:14:11 -623.514946 16.411923 BFGS: 224 12:14:12 -624.107930 16.771719 BFGS: 225 12:14:13 -624.712234 17.124299 BFGS: 226 12:14:13 -625.327745 17.490199 BFGS: 227 12:14:14 -625.954927 17.853070 BFGS: 228 12:14:15 -626.594174 18.217329 BFGS: 229 12:14:15 -627.245883 18.582174 BFGS: 230 12:14:16 -627.910548 18.947829 BFGS: 231 12:14:17 -628.588659 19.314106 BFGS: 232 12:14:17 -629.280718 19.680931 BFGS: 233 12:14:18 -629.987230 20.048175 BFGS: 234 12:14:19 -630.708707 20.415710 BFGS: 235 12:14:20 -631.445661 20.783394 BFGS: 236 12:14:20 -632.198637 21.147228 BFGS: 237 12:14:21 -632.969008 21.516608 BFGS: 238 12:14:22 -633.756129 21.882599 BFGS: 239 12:14:23 -634.561097 22.249677 BFGS: 240 12:14:23 -635.385053 22.617937 BFGS: 241 12:14:24 -636.227417 22.979973 BFGS: 242 12:14:24 -637.089275 23.338213 BFGS: 243 12:14:25 -637.971254 23.700008 BFGS: 244 12:14:25 -638.873177 24.060337 BFGS: 245 12:14:26 -639.795398 24.417717 BFGS: 246 12:14:26 -640.738259 24.772481 BFGS: 247 12:14:27 -641.702045 25.123840 BFGS: 248 12:14:27 -642.687017 25.471498 BFGS: 249 12:14:28 -643.693360 25.814797 BFGS: 250 12:14:28 -644.721199 26.153196 BFGS: 251 12:14:29 -645.770570 26.485999 BFGS: 252 12:14:29 -646.841420 26.812509 BFGS: 253 12:14:30 -647.933596 27.131942 BFGS: 254 12:14:31 -649.046827 27.443473 BFGS: 255 12:14:31 -650.180720 27.746213 BFGS: 256 12:14:32 -651.334747 28.039233 BFGS: 257 12:14:33 -652.508356 28.321553 BFGS: 258 12:14:33 -653.700991 28.591791 BFGS: 259 12:14:34 -654.911218 28.849435 BFGS: 260 12:14:35 -656.137902 29.093381 BFGS: 261 12:14:36 -657.379729 29.322582 BFGS: 262 12:14:36 -658.635211 29.536068 BFGS: 263 12:14:37 -659.902698 29.732933 BFGS: 264 12:14:38 -661.180395 29.912385 BFGS: 265 12:14:38 -662.467518 30.074167 BFGS: 266 12:14:39 -663.760411 30.216575 BFGS: 267 12:14:40 -665.057316 30.339632 BFGS: 268 12:14:40 -666.356279 30.444308 BFGS: 269 12:14:41 -667.654439 30.529379 BFGS: 270 12:14:42 -668.949906 30.598174 BFGS: 271 12:14:42 -670.239989 30.648184 BFGS: 272 12:14:43 -671.522818 30.683351 BFGS: 273 12:14:44 -672.797861 30.701594 BFGS: 274 12:14:44 -674.063467 30.699661 BFGS: 275 12:14:45 -675.319943 30.679194 BFGS: 276 12:14:46 -676.566822 30.640462 BFGS: 277 12:14:47 -677.803863 30.578037 BFGS: 278 12:14:47 -679.031831 30.506773 BFGS: 279 12:14:48 -680.249589 30.417361 BFGS: 280 12:14:49 -681.457245 30.310961 BFGS: 281 12:14:50 -682.654830 30.188696 BFGS: 282 12:14:50 -683.842519 30.051450 BFGS: 283 12:14:51 -685.020453 29.899925 BFGS: 284 12:14:52 -686.188809 29.735051 BFGS: 285 12:14:52 -687.347762 29.557623 BFGS: 286 12:14:53 -688.498195 29.368630 BFGS: 287 12:14:54 -689.639477 29.168283 BFGS: 288 12:14:55 -690.771998 28.960389 BFGS: 289 12:14:55 -691.895969 28.742727 BFGS: 290 12:14:56 -693.012609 28.520231 BFGS: 291 12:14:57 -694.121395 28.289881 BFGS: 292 12:14:58 -695.222942 28.057670 BFGS: 293 12:14:59 -696.317816 27.821628 BFGS: 294 12:14:59 -697.406256 27.579305 BFGS: 295 12:15:00 -698.489108 27.336762 BFGS: 296 12:15:00 -699.566977 27.339949 BFGS: 297 12:15:01 -700.640074 27.415486 BFGS: 298 12:15:02 -701.709517 27.492923 BFGS: 299 12:15:02 -702.775695 27.574797 BFGS: 300 12:15:03 -703.839666 27.659954 BFGS: 301 12:15:04 -704.901901 27.750567 BFGS: 302 12:15:04 -705.963584 27.849276 BFGS: 303 12:15:05 -707.024491 27.950936 BFGS: 304 12:15:06 -708.086171 28.058649 BFGS: 305 12:15:07 -709.148591 28.174183 BFGS: 306 12:15:07 -710.212365 28.295593 BFGS: 307 12:15:08 -711.276813 28.427770 BFGS: 308 12:15:09 -712.342475 28.565949 BFGS: 309 12:15:10 -713.408443 28.724380 BFGS: 310 12:15:10 -714.475053 28.878617 BFGS: 311 12:15:11 -715.539256 29.044983 BFGS: 312 12:15:12 -716.600607 29.220471 BFGS: 313 12:15:12 -717.656377 29.409881 BFGS: 314 12:15:13 -718.703651 29.609513 BFGS: 315 12:15:14 -719.738152 29.827696 BFGS: 316 12:15:15 -720.756976 30.060507 BFGS: 317 12:15:15 -721.748120 30.325833 BFGS: 318 12:15:16 -722.713129 30.613500 BFGS: 319 12:15:17 -723.659740 30.937797 BFGS: 320 12:15:17 -724.617146 31.256008 BFGS: 321 12:15:18 -725.604003 31.571441 BFGS: 322 12:15:19 -726.635056 31.848670 BFGS: 323 12:15:19 -727.662817 32.088161 BFGS: 324 12:15:20 -728.686479 32.267276 BFGS: 325 12:15:21 -729.722548 32.857011 BFGS: 326 12:15:21 -730.782328 33.741180 BFGS: 327 12:15:22 -731.888180 34.585361 BFGS: 328 12:15:23 -733.055738 35.425843 BFGS: 329 12:15:24 -734.316686 36.218217 BFGS: 330 12:15:24 -735.697806 36.983784 BFGS: 331 12:15:25 -737.227687 37.672597 BFGS: 332 12:15:26 -738.800909 38.228531 BFGS: 333 12:15:27 -740.411866 38.597601 BFGS: 334 12:15:27 -742.058916 38.808760 BFGS: 335 12:15:28 -743.742928 38.821633 BFGS: 336 12:15:29 -745.466979 38.688683 BFGS: 337 12:15:30 -747.244392 38.359858 BFGS: 338 12:15:30 -749.097120 37.906306 BFGS: 339 12:15:31 -751.051578 37.232590 BFGS: 340 12:15:32 -753.149489 36.454084 BFGS: 341 12:15:33 -755.444229 35.372013 BFGS: 342 12:15:33 -758.015176 34.599479 BFGS: 343 12:15:34 -760.951337 33.589598 BFGS: 344 12:15:35 -764.327026 32.201451 BFGS: 345 12:15:36 -768.170119 30.097796 BFGS: 346 12:15:36 -771.930029 27.624601 BFGS: 347 12:15:37 -775.267121 24.826025 BFGS: 348 12:15:38 -778.347607 21.608670 BFGS: 349 12:15:38 -781.646341 17.756475 BFGS: 350 12:15:39 -784.047040 15.185794 BFGS: 351 12:15:40 -785.993757 13.543047 BFGS: 352 12:15:41 -787.566291 12.693806 BFGS: 353 12:15:41 -788.922271 12.045690 BFGS: 354 12:15:42 -790.178772 12.409382 BFGS: 355 12:15:43 -791.304586 12.598119 BFGS: 356 12:15:43 -792.367647 12.641503 BFGS: 357 12:15:44 -793.356407 12.531823 BFGS: 358 12:15:45 -794.292639 12.287540 BFGS: 359 12:15:45 -795.173007 11.934889 BFGS: 360 12:15:46 -796.003961 11.482320 BFGS: 361 12:15:46 -796.785316 10.943346 BFGS: 362 12:15:47 -797.519681 10.335085 BFGS: 363 12:15:47 -798.206515 9.662614 BFGS: 364 12:15:48 -798.849882 8.934188 BFGS: 365 12:15:49 -799.449480 8.159748 BFGS: 366 12:15:49 -800.011246 7.342824 BFGS: 367 12:15:50 -800.540333 6.860499 BFGS: 368 12:15:51 -801.044634 7.912167 BFGS: 369 12:15:51 -801.531337 8.971040 BFGS: 370 12:15:52 -802.013460 10.028661 BFGS: 371 12:15:52 -802.507113 11.066184 BFGS: 372 12:15:53 -803.032956 12.059741 BFGS: 373 12:15:54 -803.622031 12.965653 BFGS: 374 12:15:54 -804.334829 13.699365 BFGS: 375 12:15:55 -805.196297 13.788488 BFGS: 376 12:15:56 -805.921378 12.927452 BFGS: 377 12:15:56 -806.592957 11.757695 BFGS: 378 12:15:57 -807.052413 10.724587 BFGS: 379 12:15:58 -807.382291 9.476760 BFGS: 380 12:15:58 -807.500768 9.007789 BFGS: 381 12:15:59 -807.704738 8.337495 BFGS: 382 12:15:59 -807.830416 8.105543 BFGS: 383 12:16:00 -807.930426 8.031126 BFGS: 384 12:16:01 -808.015482 8.017984 BFGS: 385 12:16:01 -808.095719 8.016821 BFGS: 386 12:16:02 -808.176052 7.952452 BFGS: 387 12:16:03 -808.282369 7.811189 BFGS: 388 12:16:03 -808.422907 7.561144 BFGS: 389 12:16:04 -808.549131 7.316168 BFGS: 390 12:16:05 -808.659543 7.074596 BFGS: 391 12:16:06 -808.754635 6.861631 BFGS: 392 12:16:06 -808.839115 6.829369 BFGS: 393 12:16:07 -808.921348 7.232144 BFGS: 394 12:16:08 -809.012417 7.800689 BFGS: 395 12:16:08 -809.114340 8.491269 BFGS: 396 12:16:09 -809.212137 9.131534 BFGS: 397 12:16:10 -809.297449 9.657173 BFGS: 398 12:16:10 -809.356730 10.027628 BFGS: 399 12:16:11 -809.393342 10.257708 BFGS: 400 12:16:12 -809.419349 10.390804 BFGS: 401 12:16:12 -809.436456 10.418808 BFGS: 402 12:16:13 -809.449577 10.350312 BFGS: 403 12:16:14 -809.456133 10.279685 BFGS: 404 12:16:14 -809.459942 10.207370 BFGS: 405 12:16:15 -809.461592 10.200955 BFGS: 406 12:16:16 -809.462538 10.209553 BFGS: 407 12:16:16 -809.462776 10.235260 BFGS: 408 12:16:17 -809.463042 10.285969 BFGS: 409 12:16:18 -809.463145 10.307890 BFGS: 410 12:16:18 -809.463645 10.379799 BFGS: 411 12:16:19 -809.464593 10.468988 BFGS: 412 12:16:20 -809.467073 10.615863 BFGS: 413 12:16:20 -809.472893 10.826958 BFGS: 414 12:16:21 -809.487462 11.145396 BFGS: 415 12:16:21 -809.523706 11.619664 BFGS: 416 12:16:22 -809.615738 12.345165 BFGS: 417 12:16:23 -809.852364 13.494382 BFGS: 418 12:16:24 -810.278611 14.745472 BFGS: 419 12:16:24 -810.747715 15.673121 BFGS: 420 12:16:25 -811.260067 16.452997 BFGS: 421 12:16:26 -811.783970 17.134571 BFGS: 422 12:16:27 -812.326298 17.770370 BFGS: 423 12:16:27 -812.874516 18.374329 BFGS: 424 12:16:28 -813.421754 18.972430 BFGS: 425 12:16:29 -813.936719 19.454103 BFGS: 426 12:16:30 -815.136675 19.111214 BFGS: 427 12:16:30 -816.064469 19.165104 BFGS: 428 12:16:31 -817.029965 19.178943 BFGS: 429 12:16:32 -818.011370 19.172961 BFGS: 430 12:16:32 -818.983601 19.149293 BFGS: 431 12:16:33 -819.989782 19.081096 BFGS: 432 12:16:34 -820.984141 19.004356 BFGS: 433 12:16:34 -822.030592 18.862503 BFGS: 434 12:16:35 -823.113132 18.677975 BFGS: 435 12:16:36 -824.234190 18.448354 BFGS: 436 12:16:36 -825.407585 18.163949 BFGS: 437 12:16:37 -826.641243 17.825817 BFGS: 438 12:16:38 -827.909525 17.440259 BFGS: 439 12:16:38 -829.313766 16.949826 BFGS: 440 12:16:39 -830.758542 16.398966 BFGS: 441 12:16:40 -832.208081 15.796302 BFGS: 442 12:16:40 -833.630808 15.174084 BFGS: 443 12:16:41 -835.083427 14.485217 BFGS: 444 12:16:41 -836.473765 13.815007 BFGS: 445 12:16:42 -837.931025 13.077980 BFGS: 446 12:16:42 -839.197680 12.422055 BFGS: 447 12:16:43 -840.892220 12.357838 BFGS: 448 12:16:44 -842.031396 13.031520 BFGS: 449 12:16:44 -843.403282 13.814069 BFGS: 450 12:16:45 -844.622656 14.513116 BFGS: 451 12:16:45 -845.854260 15.187184 BFGS: 452 12:16:46 -847.028895 15.806597 BFGS: 453 12:16:46 -848.181740 16.376006 BFGS: 454 12:16:47 -849.288541 16.884108 BFGS: 455 12:16:48 -850.371209 17.332933 BFGS: 456 12:16:49 -851.401343 17.710732 BFGS: 457 12:16:49 -852.425638 18.024292 BFGS: 458 12:16:50 -853.342994 18.253536 BFGS: 459 12:16:51 -854.394458 18.414479 BFGS: 460 12:16:52 -855.105389 18.503150 BFGS: 461 12:16:52 -856.183565 18.459213 BFGS: 462 12:16:53 -856.862587 18.386834 BFGS: 463 12:16:54 -857.646531 18.156116 BFGS: 464 12:16:55 -858.338189 17.815154 BFGS: 465 12:16:55 -859.055492 17.274573 BFGS: 466 12:16:56 -859.763433 16.517711 BFGS: 467 12:16:56 -860.536105 15.395559 BFGS: 468 12:16:57 -861.474735 13.572735 BFGS: 469 12:16:57 -862.771384 10.270558 BFGS: 470 12:16:58 -864.058342 7.381148 BFGS: 471 12:16:58 -865.158401 5.768309 BFGS: 472 12:16:59 -865.956642 4.244978 BFGS: 473 12:17:00 -866.774500 2.771900 BFGS: 474 12:17:00 -866.965826 2.132580 BFGS: 475 12:17:01 -866.986147 2.486319 BFGS: 476 12:17:02 -866.990035 2.399416 BFGS: 477 12:17:02 -866.991445 2.415381 BFGS: 478 12:17:03 -866.992207 2.456867 BFGS: 479 12:17:04 -866.992252 2.481490 BFGS: 480 12:17:05 -866.992270 2.482767 BFGS: 481 12:17:05 -866.992284 2.485265 BFGS: 482 12:17:06 -866.992303 2.487183 BFGS: 483 12:17:07 -866.992349 2.488337 BFGS: 484 12:17:08 -866.992435 2.487474 BFGS: 485 12:17:08 -866.992614 2.482482 BFGS: 486 12:17:09 -866.992986 2.471949 BFGS: 487 12:17:10 -866.993830 2.451785 BFGS: 488 12:17:10 -866.995837 2.416887 BFGS: 489 12:17:11 -867.000794 2.355750 BFGS: 490 12:17:12 -867.013133 2.252096 BFGS: 491 12:17:12 -867.043093 2.081584 BFGS: 492 12:17:13 -867.109749 2.357097 BFGS: 493 12:17:14 -867.227092 2.532951 BFGS: 494 12:17:14 -867.337200 1.984974 BFGS: 495 12:17:15 -867.406822 0.728186 BFGS: 496 12:17:15 -867.416569 0.145368 BFGS: 497 12:17:16 -867.417398 0.010180 BFGS: 498 12:17:17 -867.417406 0.000674 BFGS: 499 12:17:17 -867.417406 0.000310 BFGS: 500 12:17:18 -867.417406 0.000160 BFGS: 501 12:17:19 -867.417406 0.000026 BFGS: 502 12:17:19 -867.417406 0.000006 BFGS: 503 12:17:20 -867.417406 0.000001 BFGS: 504 12:17:20 -867.417406 0.000000 BFGS: 505 12:17:21 -867.417406 0.000000 BFGS: 506 12:17:22 -867.417406 0.000000 Minimization converged after 506 steps. Maximum force component: 3.862178571651428e-09 eV/Angstrom Maximum stress component: 3.457378702959563e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.62498257e-01 3.62498257e-01 7.32418351e-01] [6.37501743e-01 6.37501743e-01 7.32418351e-01] [3.62498257e-01 6.37501743e-01 2.67581649e-01] [6.37501743e-01 3.62498257e-01 2.67581649e-01] [8.62498257e-01 8.62498257e-01 2.32418351e-01] [1.37501743e-01 1.37501743e-01 2.32418351e-01] [8.62498257e-01 1.37501743e-01 7.67581649e-01] [1.37501743e-01 8.62498257e-01 7.67581649e-01] [2.83027730e-01 2.83027730e-01 7.44469355e-01] [7.16972270e-01 7.16972270e-01 7.44469355e-01] [2.83027730e-01 7.16972270e-01 2.55530645e-01] [7.16972270e-01 2.83027730e-01 2.55530645e-01] [7.83027730e-01 7.83027730e-01 2.44469355e-01] [2.16972270e-01 2.16972270e-01 2.44469355e-01] [7.83027730e-01 2.16972270e-01 7.55530645e-01] [2.16972270e-01 7.83027730e-01 7.55530645e-01] [1.32990902e-01 9.45162335e-01 4.98886995e-01] [8.67009098e-01 5.48376655e-02 4.98886995e-01] [9.45162335e-01 8.67009098e-01 5.01113005e-01] [5.48376655e-02 1.32990902e-01 5.01113005e-01] [8.67009098e-01 9.45162335e-01 5.01113005e-01] [1.32990902e-01 5.48376655e-02 5.01113005e-01] [5.48376655e-02 8.67009098e-01 4.98886995e-01] [9.45162335e-01 1.32990902e-01 4.98886995e-01] [6.32990902e-01 4.45162335e-01 9.98886995e-01] [3.67009098e-01 5.54837665e-01 9.98886995e-01] [4.45162335e-01 3.67009098e-01 1.11300490e-03] [5.54837665e-01 6.32990902e-01 1.11300490e-03] [3.67009098e-01 4.45162335e-01 1.11300490e-03] [6.32990902e-01 5.54837665e-01 1.11300490e-03] [5.54837665e-01 3.67009098e-01 9.98886995e-01] [4.45162335e-01 6.32990902e-01 9.98886995e-01] [1.30630951e-01 1.00000000e+00 2.81953707e-31] [8.69369049e-01 1.00000000e+00 0.00000000e+00] [5.14099418e-32 8.69369049e-01 0.00000000e+00] [5.29530896e-32 1.30630951e-01 0.00000000e+00] [6.30630951e-01 5.00000000e-01 5.00000000e-01] [3.69369049e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.69369049e-01 5.00000000e-01] [5.00000000e-01 6.30630951e-01 5.00000000e-01] [3.21685124e-01 3.21685124e-01 2.43993861e-01] [6.78314876e-01 6.78314876e-01 2.43993861e-01] [3.21685124e-01 6.78314876e-01 7.56006139e-01] [6.78314876e-01 3.21685124e-01 7.56006139e-01] [8.21685124e-01 8.21685124e-01 7.43993861e-01] [1.78314876e-01 1.78314876e-01 7.43993861e-01] [8.21685124e-01 1.78314876e-01 2.56006139e-01] [1.78314876e-01 8.21685124e-01 2.56006139e-01]] cellpar = Cell([[11.617541003662646, -7.585502561501048e-35, 2.2354509972263873e-36], [-4.4257217360261455e-36, 11.617541003662724, -4.4501302621030247e-17], [-2.2915516342317336e-34, -1.7059957601595308e-17, 3.2274638783566543]]) forces = [[-2.11071685e-09 -2.11071685e-09 2.52031214e-09] [ 2.11071685e-09 2.11071685e-09 2.52031214e-09] [-2.11071685e-09 2.11071685e-09 -2.52031214e-09] [ 2.11071685e-09 -2.11071685e-09 -2.52031214e-09] [-2.11071685e-09 -2.11071685e-09 2.52031214e-09] [ 2.11071685e-09 2.11071685e-09 2.52031214e-09] [-2.11071685e-09 2.11071685e-09 -2.52031214e-09] [ 2.11071685e-09 -2.11071685e-09 -2.52031214e-09] [-1.17807275e-10 -1.17807275e-10 -1.43796674e-10] [ 1.17807275e-10 1.17807275e-10 -1.43796674e-10] [-1.17807275e-10 1.17807275e-10 1.43796674e-10] [ 1.17807275e-10 -1.17807275e-10 1.43796674e-10] [-1.17807275e-10 -1.17807275e-10 -1.43796674e-10] [ 1.17807275e-10 1.17807275e-10 -1.43796674e-10] [-1.17807275e-10 1.17807275e-10 1.43796674e-10] [ 1.17807275e-10 -1.17807275e-10 1.43796674e-10] [ 3.86217857e-09 9.49659405e-10 -6.86866834e-10] [-3.86217857e-09 -9.49659405e-10 -6.86866834e-10] [ 9.49659405e-10 -3.86217857e-09 6.86866834e-10] [-9.49659405e-10 3.86217857e-09 6.86866834e-10] [-3.86217857e-09 9.49659405e-10 6.86866834e-10] [ 3.86217857e-09 -9.49659405e-10 6.86866834e-10] [-9.49659405e-10 -3.86217857e-09 -6.86866834e-10] [ 9.49659405e-10 3.86217857e-09 -6.86866834e-10] [ 3.86217857e-09 9.49659405e-10 -6.86866834e-10] [-3.86217857e-09 -9.49659405e-10 -6.86866834e-10] [ 9.49659405e-10 -3.86217857e-09 6.86866834e-10] [-9.49659405e-10 3.86217857e-09 6.86866834e-10] [-3.86217857e-09 9.49659405e-10 6.86866834e-10] [ 3.86217857e-09 -9.49659405e-10 6.86866834e-10] [-9.49659405e-10 -3.86217857e-09 -6.86866834e-10] [ 9.49659405e-10 3.86217857e-09 -6.86866834e-10] [ 2.04040476e-09 4.58231196e-30 3.75062675e-46] [-2.04040476e-09 -9.16462391e-30 -3.57510007e-46] [-1.83292478e-29 -2.04040476e-09 7.81582521e-27] [ 1.83292478e-29 2.04040476e-09 -7.81582521e-27] [ 2.04040476e-09 -1.33225229e-44 3.92615344e-46] [-2.04040476e-09 -3.66584957e-29 -2.52193993e-46] [-4.12408076e-29 -2.04040476e-09 7.81582521e-27] [ 1.37469359e-29 2.04040476e-09 -7.81582521e-27] [ 3.68056627e-10 3.68056627e-10 -1.70002007e-09] [-3.68056627e-10 -3.68056627e-10 -1.70002007e-09] [ 3.68056627e-10 -3.68056627e-10 1.70002007e-09] [-3.68056627e-10 3.68056627e-10 1.70002007e-09] [ 3.68056627e-10 3.68056627e-10 -1.70002007e-09] [-3.68056627e-10 -3.68056627e-10 -1.70002007e-09] [ 3.68056627e-10 -3.68056627e-10 1.70002007e-09] [-3.68056627e-10 3.68056627e-10 1.70002007e-09]] stress = [-3.24177399e-11 -3.24177399e-11 3.45737870e-11 3.41171334e-27 -2.49116857e-45 -3.91808431e-62] energy per atom = -18.07119595574647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0