element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', '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: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 15:11:55 -225.485625 79.958694 BFGS: 1 15:11:56 -279.614145 38.002811 BFGS: 2 15:11:56 -296.581675 31.072240 BFGS: 3 15:11:56 -312.284853 23.378431 BFGS: 4 15:11:56 -322.153887 19.231807 BFGS: 5 15:11:56 -330.390839 18.826216 BFGS: 6 15:11:57 -338.102031 18.824651 BFGS: 7 15:11:57 -347.536433 17.466283 BFGS: 8 15:11:57 -354.628473 16.556154 BFGS: 9 15:11:57 -360.516836 14.041205 BFGS: 10 15:11:57 -365.199073 3.883602 BFGS: 11 15:11:57 -365.724465 11.135927 BFGS: 12 15:11:57 -366.937300 3.967887 BFGS: 13 15:11:57 -367.540403 3.845058 BFGS: 14 15:11:57 -368.122329 3.715618 BFGS: 15 15:11:57 -368.693716 3.582493 BFGS: 16 15:11:57 -369.252774 3.446108 BFGS: 17 15:11:57 -369.796798 3.307207 BFGS: 18 15:11:58 -370.324543 3.167397 BFGS: 19 15:11:58 -370.837201 3.028928 BFGS: 20 15:11:58 -371.337927 2.893930 BFGS: 21 15:11:58 -371.830402 3.026427 BFGS: 22 15:11:58 -372.317671 3.324476 BFGS: 23 15:11:58 -372.801768 3.615931 BFGS: 24 15:11:59 -373.283812 3.900356 BFGS: 25 15:11:59 -373.764495 4.172232 BFGS: 26 15:11:59 -374.242479 4.443413 BFGS: 27 15:11:59 -374.718818 4.707149 BFGS: 28 15:11:59 -375.192783 4.963608 BFGS: 29 15:11:59 -375.664119 5.210591 BFGS: 30 15:11:59 -376.131676 5.448344 BFGS: 31 15:11:59 -376.596549 5.677722 BFGS: 32 15:11:59 -377.056998 5.895822 BFGS: 33 15:12:00 -377.513385 6.105468 BFGS: 34 15:12:00 -377.967264 6.359038 BFGS: 35 15:12:00 -378.411930 6.725230 BFGS: 36 15:12:00 -378.852756 7.080521 BFGS: 37 15:12:00 -379.289196 7.428964 BFGS: 38 15:12:00 -379.721127 7.768786 BFGS: 39 15:12:00 -380.148041 8.104397 BFGS: 40 15:12:00 -380.571433 8.440952 BFGS: 41 15:12:01 -380.987641 8.768736 BFGS: 42 15:12:01 -381.400228 9.089484 BFGS: 43 15:12:01 -381.809198 9.403858 BFGS: 44 15:12:01 -382.214651 9.712334 BFGS: 45 15:12:01 -382.617065 10.011882 BFGS: 46 15:12:01 -383.015870 10.311745 BFGS: 47 15:12:02 -383.411896 10.604910 BFGS: 48 15:12:02 -383.804678 10.897391 BFGS: 49 15:12:02 -384.195551 11.184162 BFGS: 50 15:12:02 -384.584652 11.466891 BFGS: 51 15:12:02 -384.972269 11.745688 BFGS: 52 15:12:02 -385.358671 12.020808 BFGS: 53 15:12:02 -385.744115 12.292480 BFGS: 54 15:12:02 -386.128844 12.560916 BFGS: 55 15:12:02 -386.513698 12.825716 BFGS: 56 15:12:03 -386.896846 13.092338 BFGS: 57 15:12:03 -387.280131 13.355173 BFGS: 58 15:12:03 -387.663579 13.616499 BFGS: 59 15:12:03 -388.046896 13.873914 BFGS: 60 15:12:03 -388.431171 14.128154 BFGS: 61 15:12:03 -388.815761 14.381224 BFGS: 62 15:12:03 -389.201451 14.632793 BFGS: 63 15:12:03 -389.586676 14.882520 BFGS: 64 15:12:03 -389.972079 15.128038 BFGS: 65 15:12:04 -390.356374 15.375963 BFGS: 66 15:12:04 -390.740833 15.621480 BFGS: 67 15:12:04 -391.125195 15.865183 BFGS: 68 15:12:04 -391.509308 16.106875 BFGS: 69 15:12:04 -391.893080 16.349445 BFGS: 70 15:12:05 -392.276372 16.587682 BFGS: 71 15:12:05 -392.659109 16.823181 BFGS: 72 15:12:05 -393.041062 17.056487 BFGS: 73 15:12:05 -393.422094 17.287312 BFGS: 74 15:12:05 -393.802051 17.515517 BFGS: 75 15:12:05 -394.181047 17.740297 BFGS: 76 15:12:05 -394.558199 17.964285 BFGS: 77 15:12:06 -394.934128 18.183553 BFGS: 78 15:12:06 -395.308499 18.399606 BFGS: 79 15:12:06 -395.681224 18.611709 BFGS: 80 15:12:06 -396.052709 18.821327 BFGS: 81 15:12:06 -396.422364 19.026186 BFGS: 82 15:12:06 -396.790605 19.224904 BFGS: 83 15:12:07 -397.157027 19.418663 BFGS: 84 15:12:07 -397.522180 19.606837 BFGS: 85 15:12:07 -397.884655 19.793035 BFGS: 86 15:12:07 -398.245903 19.973032 BFGS: 87 15:12:07 -398.605219 20.149993 BFGS: 88 15:12:07 -398.963054 20.320425 BFGS: 89 15:12:07 -399.319805 20.485869 BFGS: 90 15:12:08 -399.673430 20.646796 BFGS: 91 15:12:08 -400.026642 20.801964 BFGS: 92 15:12:08 -400.379704 20.951630 BFGS: 93 15:12:08 -400.732198 21.097314 BFGS: 94 15:12:08 -401.085167 21.235438 BFGS: 95 15:12:08 -401.437612 21.371418 BFGS: 96 15:12:08 -401.790754 21.502487 BFGS: 97 15:12:08 -402.144559 21.629723 BFGS: 98 15:12:09 -402.499131 21.753214 BFGS: 99 15:12:09 -402.854513 21.873361 BFGS: 100 15:12:09 -403.210998 21.993260 BFGS: 101 15:12:09 -403.571338 22.106595 BFGS: 102 15:12:09 -403.918594 22.234097 BFGS: 103 15:12:09 -404.361027 22.272583 BFGS: 104 15:12:09 -404.791612 22.316615 BFGS: 105 15:12:09 -405.204044 22.368733 BFGS: 106 15:12:09 -405.624993 22.416256 BFGS: 107 15:12:09 -406.054590 22.456869 BFGS: 108 15:12:10 -406.496248 22.490883 BFGS: 109 15:12:10 -406.944844 22.522416 BFGS: 110 15:12:10 -407.402070 22.551369 BFGS: 111 15:12:10 -407.867821 22.577852 BFGS: 112 15:12:10 -408.341776 22.602473 BFGS: 113 15:12:10 -408.824284 22.625570 BFGS: 114 15:12:10 -409.314662 22.646501 BFGS: 115 15:12:10 -409.810972 22.667093 BFGS: 116 15:12:10 -410.314333 22.686831 BFGS: 117 15:12:11 -410.824509 22.705542 BFGS: 118 15:12:11 -411.341235 22.723297 BFGS: 119 15:12:11 -411.864280 22.740062 BFGS: 120 15:12:11 -412.393434 22.755788 BFGS: 121 15:12:11 -412.928687 22.772381 BFGS: 122 15:12:11 -413.469465 22.787568 BFGS: 123 15:12:11 -414.016648 22.800221 BFGS: 124 15:12:11 -414.569421 22.812083 BFGS: 125 15:12:12 -415.127763 22.820826 BFGS: 126 15:12:12 -415.691166 22.828578 BFGS: 127 15:12:12 -416.259870 22.834522 BFGS: 128 15:12:12 -416.833870 22.838618 BFGS: 129 15:12:12 -417.413184 22.840744 BFGS: 130 15:12:12 -417.997842 22.840804 BFGS: 131 15:12:12 -418.587891 22.838702 BFGS: 132 15:12:13 -419.183394 22.834345 BFGS: 133 15:12:13 -419.784428 22.827642 BFGS: 134 15:12:13 -420.391184 22.820262 BFGS: 135 15:12:13 -421.003653 22.809424 BFGS: 136 15:12:13 -421.622218 22.798721 BFGS: 137 15:12:13 -422.248550 22.783007 BFGS: 138 15:12:13 -422.881350 22.761668 BFGS: 139 15:12:14 -423.520258 22.737617 BFGS: 140 15:12:14 -424.165468 22.710767 BFGS: 141 15:12:14 -424.817158 22.680961 BFGS: 142 15:12:14 -425.475599 22.648154 BFGS: 143 15:12:14 -426.141240 22.612672 BFGS: 144 15:12:14 -426.813999 22.573527 BFGS: 145 15:12:14 -427.493896 22.530953 BFGS: 146 15:12:15 -428.181128 22.484845 BFGS: 147 15:12:15 -428.875914 22.435088 BFGS: 148 15:12:15 -429.578584 22.380173 BFGS: 149 15:12:15 -430.291742 22.323773 BFGS: 150 15:12:15 -431.013211 22.262047 BFGS: 151 15:12:15 -431.743688 22.195487 BFGS: 152 15:12:16 -432.482264 22.125811 BFGS: 153 15:12:16 -433.229817 22.051810 BFGS: 154 15:12:16 -433.987193 21.971961 BFGS: 155 15:12:16 -434.756145 21.886571 BFGS: 156 15:12:16 -435.534818 21.797216 BFGS: 157 15:12:16 -436.323964 21.703136 BFGS: 158 15:12:17 -437.124016 21.604186 BFGS: 159 15:12:17 -437.935676 21.500260 BFGS: 160 15:12:17 -438.758491 21.389083 BFGS: 161 15:12:17 -439.593025 21.274287 BFGS: 162 15:12:17 -440.440680 21.156217 BFGS: 163 15:12:17 -441.303176 21.028580 BFGS: 164 15:12:17 -442.178876 20.897273 BFGS: 165 15:12:18 -443.069253 20.760869 BFGS: 166 15:12:18 -443.974884 20.619291 BFGS: 167 15:12:18 -444.896328 20.472537 BFGS: 168 15:12:18 -445.834223 20.319780 BFGS: 169 15:12:18 -446.790420 20.159871 BFGS: 170 15:12:18 -447.764646 19.996563 BFGS: 171 15:12:18 -448.757386 19.829097 BFGS: 172 15:12:19 -449.769134 19.654225 BFGS: 173 15:12:19 -450.800381 19.475261 BFGS: 174 15:12:19 -451.852367 19.291581 BFGS: 175 15:12:19 -452.925776 19.104763 BFGS: 176 15:12:19 -454.022442 18.911496 BFGS: 177 15:12:19 -455.141589 18.714283 BFGS: 178 15:12:20 -456.284383 18.512836 BFGS: 179 15:12:20 -457.451594 18.307351 BFGS: 180 15:12:20 -458.644094 18.097960 BFGS: 181 15:12:20 -459.862866 17.885930 BFGS: 182 15:12:20 -461.107161 17.671369 BFGS: 183 15:12:20 -462.380815 17.451891 BFGS: 184 15:12:20 -463.683610 17.229553 BFGS: 185 15:12:21 -465.020385 17.002719 BFGS: 186 15:12:21 -466.388763 16.772888 BFGS: 187 15:12:21 -467.790127 16.540372 BFGS: 188 15:12:21 -469.226545 16.306702 BFGS: 189 15:12:21 -470.698116 16.068259 BFGS: 190 15:12:21 -472.211000 15.827117 BFGS: 191 15:12:21 -473.764273 15.580979 BFGS: 192 15:12:22 -475.359288 15.334674 BFGS: 193 15:12:22 -477.002392 15.086465 BFGS: 194 15:12:22 -478.696104 14.835983 BFGS: 195 15:12:22 -480.447252 14.582835 BFGS: 196 15:12:22 -482.258465 14.330293 BFGS: 197 15:12:22 -484.144314 14.074219 BFGS: 198 15:12:22 -486.104638 13.816156 BFGS: 199 15:12:23 -488.148954 13.556014 BFGS: 200 15:12:23 -490.289321 13.293368 BFGS: 201 15:12:23 -492.540837 13.027849 BFGS: 202 15:12:23 -494.917901 12.758044 BFGS: 203 15:12:23 -497.445983 12.698554 BFGS: 204 15:12:23 -500.152372 12.929995 BFGS: 205 15:12:23 -503.070225 13.166944 BFGS: 206 15:12:23 -506.240190 13.421611 BFGS: 207 15:12:24 -509.713594 13.672324 BFGS: 208 15:12:24 -513.547484 13.930341 BFGS: 209 15:12:24 -517.800972 14.195485 BFGS: 210 15:12:24 -522.550477 14.467139 BFGS: 211 15:12:24 -527.863928 14.756257 BFGS: 212 15:12:24 -533.858215 15.032087 BFGS: 213 15:12:24 -540.623481 15.298558 BFGS: 214 15:12:24 -548.243381 16.249448 BFGS: 215 15:12:25 -556.708000 17.055465 BFGS: 216 15:12:25 -565.524496 17.109436 BFGS: 217 15:12:25 -573.934289 15.873364 BFGS: 218 15:12:25 -580.398500 15.583385 BFGS: 219 15:12:25 -585.200199 15.546461 BFGS: 220 15:12:25 -589.138353 15.598363 BFGS: 221 15:12:25 -592.725400 15.693365 BFGS: 222 15:12:25 -596.141465 15.796495 BFGS: 223 15:12:26 -599.514171 15.884917 BFGS: 224 15:12:26 -602.852598 15.956379 BFGS: 225 15:12:26 -606.155077 16.010677 BFGS: 226 15:12:26 -609.425031 16.047725 BFGS: 227 15:12:26 -612.665369 16.067705 BFGS: 228 15:12:26 -615.879926 16.071180 BFGS: 229 15:12:26 -619.073631 16.057662 BFGS: 230 15:12:26 -622.253117 16.027560 BFGS: 231 15:12:27 -625.426972 15.981423 BFGS: 232 15:12:27 -628.610650 15.919514 BFGS: 233 15:12:27 -631.827175 15.841773 BFGS: 234 15:12:27 -635.102470 15.748194 BFGS: 235 15:12:27 -638.441962 15.641152 BFGS: 236 15:12:27 -641.788476 15.530634 BFGS: 237 15:12:27 -645.033705 16.666289 BFGS: 238 15:12:27 -648.033762 18.544907 BFGS: 239 15:12:28 -650.796142 20.099932 BFGS: 240 15:12:28 -653.420145 21.423019 BFGS: 241 15:12:28 -655.984803 22.612178 BFGS: 242 15:12:28 -658.545200 23.751048 BFGS: 243 15:12:28 -661.161465 24.806332 BFGS: 244 15:12:28 -663.875572 25.743436 BFGS: 245 15:12:28 -666.469439 26.429140 BFGS: 246 15:12:28 -668.892262 26.883280 BFGS: 247 15:12:29 -671.356980 27.316003 BFGS: 248 15:12:29 -673.878725 27.756155 BFGS: 249 15:12:29 -676.475037 28.225709 BFGS: 250 15:12:29 -679.157682 28.745630 BFGS: 251 15:12:29 -681.936608 29.325461 BFGS: 252 15:12:29 -684.815911 29.963304 BFGS: 253 15:12:29 -687.793007 30.661964 BFGS: 254 15:12:29 -690.856704 31.408235 BFGS: 255 15:12:30 -693.979887 32.178289 BFGS: 256 15:12:30 -697.102110 32.923216 BFGS: 257 15:12:30 -700.111849 33.560713 BFGS: 258 15:12:30 -702.856626 33.968701 BFGS: 259 15:12:30 -705.223386 34.059327 BFGS: 260 15:12:30 -707.221565 33.877171 BFGS: 261 15:12:30 -708.942607 33.536723 BFGS: 262 15:12:30 -710.486965 33.145446 BFGS: 263 15:12:31 -711.926097 32.763942 BFGS: 264 15:12:31 -713.303209 32.415498 BFGS: 265 15:12:31 -714.643045 32.104576 BFGS: 266 15:12:31 -715.959055 31.824667 BFGS: 267 15:12:31 -717.258161 31.579749 BFGS: 268 15:12:31 -718.542405 31.363875 BFGS: 269 15:12:31 -719.813577 31.170679 BFGS: 270 15:12:31 -721.071785 30.997984 BFGS: 271 15:12:32 -722.318198 30.857261 BFGS: 272 15:12:32 -723.552381 30.739316 BFGS: 273 15:12:32 -724.773718 30.653549 BFGS: 274 15:12:32 -725.981874 30.596693 BFGS: 275 15:12:32 -727.175820 30.569222 BFGS: 276 15:12:32 -728.356024 30.902916 BFGS: 277 15:12:32 -729.521508 31.417472 BFGS: 278 15:12:33 -730.671874 31.900792 BFGS: 279 15:12:33 -731.806056 32.358560 BFGS: 280 15:12:33 -732.923299 32.786048 BFGS: 281 15:12:33 -734.022849 33.184490 BFGS: 282 15:12:33 -735.104039 33.552295 BFGS: 283 15:12:33 -736.166950 33.890234 BFGS: 284 15:12:33 -737.209083 34.204046 BFGS: 285 15:12:34 -738.232416 34.482232 BFGS: 286 15:12:34 -739.236232 34.734466 BFGS: 287 15:12:34 -740.220403 34.962004 BFGS: 288 15:12:34 -741.186802 35.173078 BFGS: 289 15:12:34 -742.133565 35.340971 BFGS: 290 15:12:34 -743.061330 35.499233 BFGS: 291 15:12:34 -743.972713 35.621990 BFGS: 292 15:12:34 -744.863555 35.750230 BFGS: 293 15:12:35 -745.738586 35.839259 BFGS: 294 15:12:35 -746.598211 35.916868 BFGS: 295 15:12:35 -747.442769 35.975335 BFGS: 296 15:12:35 -748.273259 36.040167 BFGS: 297 15:12:35 -749.091704 36.059370 BFGS: 298 15:12:35 -749.897327 36.091733 BFGS: 299 15:12:36 -750.691899 36.093418 BFGS: 300 15:12:36 -751.476565 36.212240 BFGS: 301 15:12:36 -752.251321 36.500555 BFGS: 302 15:12:36 -753.017188 36.777494 BFGS: 303 15:12:36 -753.776075 37.069557 BFGS: 304 15:12:36 -754.527402 37.347378 BFGS: 305 15:12:36 -755.272781 37.625514 BFGS: 306 15:12:36 -756.012835 37.896560 BFGS: 307 15:12:37 -756.747534 38.161555 BFGS: 308 15:12:37 -757.478115 38.426376 BFGS: 309 15:12:37 -758.205158 38.688675 BFGS: 310 15:12:37 -758.928707 38.943421 BFGS: 311 15:12:37 -759.649368 39.197307 BFGS: 312 15:12:37 -760.367449 39.446393 BFGS: 313 15:12:37 -761.083291 39.692103 BFGS: 314 15:12:38 -761.797275 39.934800 BFGS: 315 15:12:38 -762.510241 40.170229 BFGS: 316 15:12:38 -763.222243 40.408684 BFGS: 317 15:12:38 -763.934115 40.651263 BFGS: 318 15:12:38 -764.645354 40.889039 BFGS: 319 15:12:38 -765.356392 41.128931 BFGS: 320 15:12:38 -766.066738 41.364747 BFGS: 321 15:12:39 -766.776843 41.602807 BFGS: 322 15:12:39 -767.486093 41.836019 BFGS: 323 15:12:39 -768.195090 42.072540 BFGS: 324 15:12:39 -768.903077 42.302563 BFGS: 325 15:12:39 -769.610743 42.538861 BFGS: 326 15:12:39 -770.317933 42.764163 BFGS: 327 15:12:39 -771.024477 43.001472 BFGS: 328 15:12:40 -771.729093 43.221824 BFGS: 329 15:12:40 -772.434080 43.457893 BFGS: 330 15:12:40 -773.137975 43.673920 BFGS: 331 15:12:40 -773.840918 43.908591 BFGS: 332 15:12:40 -774.541711 44.122333 BFGS: 333 15:12:40 -775.242749 44.353093 BFGS: 334 15:12:41 -775.941585 44.565565 BFGS: 335 15:12:41 -776.640576 44.793852 BFGS: 336 15:12:41 -777.337281 45.004408 BFGS: 337 15:12:41 -778.034246 45.230663 BFGS: 338 15:12:41 -778.728662 45.436092 BFGS: 339 15:12:41 -779.423346 45.663132 BFGS: 340 15:12:41 -780.115474 45.868549 BFGS: 341 15:12:42 -780.807819 46.092115 BFGS: 342 15:12:42 -781.497328 46.292058 BFGS: 343 15:12:42 -782.187105 46.516280 BFGS: 344 15:12:42 -782.874417 46.717762 BFGS: 345 15:12:42 -783.561546 46.934838 BFGS: 346 15:12:42 -784.247120 47.139326 BFGS: 347 15:12:42 -784.931585 47.343257 BFGS: 348 15:12:43 -785.614464 47.548633 BFGS: 349 15:12:43 -786.296934 47.760607 BFGS: 350 15:12:43 -786.977602 47.964537 BFGS: 351 15:12:43 -787.657795 48.174138 BFGS: 352 15:12:43 -788.336485 48.375812 BFGS: 353 15:12:43 -789.014797 48.584080 BFGS: 354 15:12:43 -789.691714 48.783365 BFGS: 355 15:12:44 -790.368408 48.990022 BFGS: 356 15:12:44 -791.043852 49.186585 BFGS: 357 15:12:44 -791.719328 49.391342 BFGS: 358 15:12:44 -792.393566 49.578936 BFGS: 359 15:12:45 -793.068271 49.780946 BFGS: 360 15:12:45 -793.742027 49.963309 BFGS: 361 15:12:45 -794.417129 50.170262 BFGS: 362 15:12:45 -795.091217 50.348485 BFGS: 363 15:12:45 -795.767170 50.551023 BFGS: 364 15:12:46 -796.442632 50.724486 BFGS: 365 15:12:46 -797.120562 50.920997 BFGS: 366 15:12:46 -797.798716 51.089389 BFGS: 367 15:12:46 -798.479923 51.277568 BFGS: 368 15:12:46 -799.162447 51.441209 BFGS: 369 15:12:47 -799.846902 51.611433 BFGS: 370 15:12:47 -800.533123 51.778103 BFGS: 371 15:12:47 -801.211709 51.967615 BFGS: 372 15:12:47 -801.866323 52.108792 BFGS: 373 15:12:47 -802.498875 52.324755 BFGS: 374 15:12:48 -803.117571 52.510034 BFGS: 375 15:12:48 -803.731792 52.740395 BFGS: 376 15:12:48 -804.339863 52.931217 BFGS: 377 15:12:48 -804.950521 53.174324 BFGS: 378 15:12:49 -805.559227 53.356537 BFGS: 379 15:12:49 -806.170877 53.604339 BFGS: 380 15:12:49 -806.779057 53.773987 BFGS: 381 15:12:49 -807.390061 54.026174 BFGS: 382 15:12:49 -807.998724 54.192043 BFGS: 383 15:12:50 -808.610857 54.439371 BFGS: 384 15:12:50 -809.218570 54.598986 BFGS: 385 15:12:50 -809.831649 54.850310 BFGS: 386 15:12:50 -810.439003 54.995698 BFGS: 387 15:12:50 -811.052509 55.245701 BFGS: 388 15:12:50 -811.663338 55.399151 BFGS: 389 15:12:51 -812.278384 55.630005 BFGS: 390 15:12:51 -812.891571 55.793570 BFGS: 391 15:12:51 -813.508109 56.006933 BFGS: 392 15:12:51 -814.124400 56.175361 BFGS: 393 15:12:51 -814.741335 56.368337 BFGS: 394 15:12:51 -815.359386 56.544359 BFGS: 395 15:12:52 -815.980273 56.730076 BFGS: 396 15:12:52 -816.601640 56.902210 BFGS: 397 15:12:52 -817.225422 57.080277 BFGS: 398 15:12:52 -817.850657 57.246799 BFGS: 399 15:12:52 -818.478275 57.417524 BFGS: 400 15:12:53 -819.107612 57.577923 BFGS: 401 15:12:53 -819.739596 57.741098 BFGS: 402 15:12:53 -820.372960 57.896907 BFGS: 403 15:12:53 -821.008968 58.052436 BFGS: 404 15:12:54 -821.647543 58.199750 BFGS: 405 15:12:54 -822.288926 58.346650 BFGS: 406 15:12:54 -822.932999 58.486248 BFGS: 407 15:12:54 -823.580151 58.624622 BFGS: 408 15:12:54 -824.230989 58.753408 BFGS: 409 15:12:55 -824.881895 58.865978 BFGS: 410 15:12:55 -825.535740 58.999635 BFGS: 411 15:12:55 -826.193239 59.111491 BFGS: 412 15:12:55 -826.856266 59.236698 BFGS: 413 15:12:55 -827.522143 59.336848 BFGS: 414 15:12:56 -828.193293 59.451989 BFGS: 415 15:12:56 -828.867005 59.541031 BFGS: 416 15:12:56 -829.545393 59.646848 BFGS: 417 15:12:56 -830.227171 59.726360 BFGS: 418 15:12:57 -830.913552 59.814765 BFGS: 419 15:12:57 -831.604345 59.887909 BFGS: 420 15:12:57 -832.299450 59.964813 BFGS: 421 15:12:57 -832.998396 60.032003 BFGS: 422 15:12:57 -833.704052 60.095989 BFGS: 423 15:12:58 -834.414158 60.148449 BFGS: 424 15:12:58 -835.129205 60.197316 BFGS: 425 15:12:58 -835.850800 60.240743 BFGS: 426 15:12:58 -836.578771 60.278014 BFGS: 427 15:12:58 -837.313405 60.308302 BFGS: 428 15:12:59 -838.054511 60.330488 BFGS: 429 15:12:59 -838.800660 60.342741 BFGS: 430 15:12:59 -839.553858 60.354502 BFGS: 431 15:12:59 -840.312885 60.349215 BFGS: 432 15:12:59 -841.079618 60.350066 BFGS: 433 15:13:00 -841.854109 60.330197 BFGS: 434 15:13:00 -842.637420 60.317385 BFGS: 435 15:13:00 -843.424979 60.267181 BFGS: 436 15:13:00 -844.223906 60.254336 BFGS: 437 15:13:01 -845.027476 60.176950 BFGS: 438 15:13:01 -845.845098 60.161697 BFGS: 439 15:13:01 -846.664189 60.049165 BFGS: 440 15:13:01 -847.500809 60.035060 BFGS: 441 15:13:01 -848.336942 59.889528 BFGS: 442 15:13:02 -849.190262 59.860883 BFGS: 443 15:13:02 -850.043352 59.706708 BFGS: 444 15:13:02 -850.914340 59.650094 BFGS: 445 15:13:02 -851.788591 59.494037 BFGS: 446 15:13:02 -852.676963 59.397475 BFGS: 447 15:13:03 -853.571747 59.239155 BFGS: 448 15:13:03 -854.482361 59.113128 BFGS: 449 15:13:03 -855.401820 58.942932 BFGS: 450 15:13:03 -856.335766 58.789004 BFGS: 451 15:13:04 -857.279824 58.605246 BFGS: 452 15:13:04 -858.237791 58.424986 BFGS: 453 15:13:04 -859.207711 58.222326 BFGS: 454 15:13:04 -860.191859 58.018072 BFGS: 455 15:13:04 -861.189711 57.794616 BFGS: 456 15:13:05 -862.196693 57.558950 BFGS: 457 15:13:05 -863.220060 57.323523 BFGS: 458 15:13:05 -864.256154 57.066082 BFGS: 459 15:13:05 -865.305460 56.801508 BFGS: 460 15:13:05 -866.371458 56.532754 BFGS: 461 15:13:06 -867.454243 56.247117 BFGS: 462 15:13:06 -868.554363 55.948323 BFGS: 463 15:13:06 -869.668772 55.635822 BFGS: 464 15:13:06 -870.800545 55.318431 BFGS: 465 15:13:06 -871.950190 54.983458 BFGS: 466 15:13:07 -873.119062 54.639756 BFGS: 467 15:13:07 -874.303647 54.277344 BFGS: 468 15:13:07 -875.508495 53.913173 BFGS: 469 15:13:07 -876.733159 53.527929 BFGS: 470 15:13:07 -877.979259 53.137180 BFGS: 471 15:13:08 -879.245353 52.725670 BFGS: 472 15:13:08 -880.532853 52.306362 BFGS: 473 15:13:08 -881.839380 51.868494 BFGS: 474 15:13:08 -883.169138 51.423076 BFGS: 475 15:13:08 -884.518673 50.953670 BFGS: 476 15:13:09 -885.894011 50.485460 BFGS: 477 15:13:09 -887.289864 49.990057 BFGS: 478 15:13:09 -888.713375 49.496155 BFGS: 479 15:13:09 -890.159229 48.972410 BFGS: 480 15:13:10 -891.630491 48.446293 BFGS: 481 15:13:10 -893.127399 47.895425 BFGS: 482 15:13:10 -894.653297 47.338473 BFGS: 483 15:13:10 -896.206161 46.755984 BFGS: 484 15:13:10 -897.789696 46.166664 BFGS: 485 15:13:11 -899.399233 45.548075 BFGS: 486 15:13:11 -901.041609 44.931032 BFGS: 487 15:13:11 -902.713681 44.277283 BFGS: 488 15:13:11 -904.421584 44.010252 BFGS: 489 15:13:12 -906.160315 44.104920 BFGS: 490 15:13:12 -907.935005 44.195046 BFGS: 491 15:13:12 -909.740241 44.276611 BFGS: 492 15:13:12 -911.586192 44.359294 BFGS: 493 15:13:12 -913.467741 44.434531 BFGS: 494 15:13:13 -915.394197 44.512229 BFGS: 495 15:13:13 -917.358264 44.579444 BFGS: 496 15:13:13 -919.371626 44.648150 BFGS: 497 15:13:13 -921.425997 44.702597 BFGS: 498 15:13:14 -923.534597 44.758709 BFGS: 499 15:13:14 -925.687030 44.793048 BFGS: 500 15:13:14 -927.902911 44.830763 BFGS: 501 15:13:14 -930.162799 44.847479 BFGS: 502 15:13:14 -932.502901 44.862204 BFGS: 503 15:13:15 -934.896260 44.843804 BFGS: 504 15:13:15 -937.383560 44.819699 BFGS: 505 15:13:15 -939.935830 44.736380 BFGS: 506 15:13:15 -942.596663 44.658467 BFGS: 507 15:13:16 -945.345562 44.486292 BFGS: 508 15:13:16 -948.195235 44.338300 BFGS: 509 15:13:16 -951.225285 44.005328 BFGS: 510 15:13:16 -954.318308 43.689688 BFGS: 511 15:13:16 -957.803934 43.297274 BFGS: 512 15:13:17 -961.475027 42.814611 BFGS: 513 15:13:17 -965.553470 42.156078 BFGS: 514 15:13:17 -970.012502 41.300110 BFGS: 515 15:13:17 -973.487744 40.498857 BFGS: 516 15:13:18 -977.617813 39.391982 BFGS: 517 15:13:18 -981.409998 38.310599 BFGS: 518 15:13:18 -985.264940 37.525637 BFGS: 519 15:13:18 -988.876004 38.141769 BFGS: 520 15:13:19 -992.453513 38.722017 BFGS: 521 15:13:19 -995.853096 38.767471 BFGS: 522 15:13:19 -999.090294 38.535763 BFGS: 523 15:13:19 -1002.108148 38.003003 BFGS: 524 15:13:20 -1004.894842 37.260955 BFGS: 525 15:13:20 -1007.429319 36.367524 BFGS: 526 15:13:20 -1009.718702 35.380466 BFGS: 527 15:13:20 -1011.769427 34.334935 BFGS: 528 15:13:20 -1013.598837 33.271818 BFGS: 529 15:13:21 -1015.225816 32.202173 BFGS: 530 15:13:21 -1016.673097 31.143194 BFGS: 531 15:13:21 -1017.963377 30.101408 BFGS: 532 15:13:21 -1019.120885 29.079530 BFGS: 533 15:13:22 -1020.169429 28.076627 BFGS: 534 15:13:22 -1021.133706 27.092494 BFGS: 535 15:13:22 -1022.036522 26.124693 BFGS: 536 15:13:22 -1022.901594 25.167019 BFGS: 537 15:13:23 -1023.750635 24.217210 BFGS: 538 15:13:23 -1024.603958 23.263654 BFGS: 539 15:13:23 -1025.480519 22.294692 BFGS: 540 15:13:23 -1026.397491 21.287142 BFGS: 541 15:13:23 -1027.371229 20.228431 BFGS: 542 15:13:23 -1028.404743 19.963504 BFGS: 543 15:13:24 -1029.346718 19.721906 BFGS: 544 15:13:24 -1030.243971 19.502009 BFGS: 545 15:13:24 -1031.128286 19.309079 BFGS: 546 15:13:24 -1032.031392 19.142777 BFGS: 547 15:13:25 -1032.985253 19.009567 BFGS: 548 15:13:25 -1034.031958 18.922251 BFGS: 549 15:13:25 -1035.223272 18.883477 BFGS: 550 15:13:25 -1036.648151 18.908064 BFGS: 551 15:13:25 -1038.445780 19.022707 BFGS: 552 15:13:26 -1040.435273 19.231658 BFGS: 553 15:13:26 -1042.136867 19.447852 BFGS: 554 15:13:26 -1043.740476 19.664786 BFGS: 555 15:13:26 -1045.331597 19.873846 BFGS: 556 15:13:27 -1046.954277 20.065682 BFGS: 557 15:13:27 -1048.633828 20.231645 BFGS: 558 15:13:27 -1050.394205 20.362366 BFGS: 559 15:13:27 -1052.255201 20.446623 BFGS: 560 15:13:27 -1054.241142 20.471001 BFGS: 561 15:13:28 -1056.375233 20.414977 BFGS: 562 15:13:28 -1058.681053 20.246335 BFGS: 563 15:13:28 -1061.177132 19.911538 BFGS: 564 15:13:28 -1063.899985 19.317272 BFGS: 565 15:13:29 -1066.915700 18.295402 BFGS: 566 15:13:29 -1069.936893 17.697853 BFGS: 567 15:13:29 -1072.962937 17.949070 BFGS: 568 15:13:29 -1076.069521 18.084470 BFGS: 569 15:13:30 -1079.326080 18.027143 BFGS: 570 15:13:30 -1082.813372 17.719794 BFGS: 571 15:13:30 -1086.444925 17.082260 BFGS: 572 15:13:30 -1089.889037 16.153673 BFGS: 573 15:13:30 -1092.744621 15.089935 BFGS: 574 15:13:31 -1095.278969 13.862948 BFGS: 575 15:13:31 -1097.563348 12.458938 BFGS: 576 15:13:31 -1099.580852 10.928084 BFGS: 577 15:13:31 -1101.303022 9.332152 BFGS: 578 15:13:31 -1102.735254 8.395124 BFGS: 579 15:13:32 -1103.914953 8.390027 BFGS: 580 15:13:32 -1104.885524 8.660546 BFGS: 581 15:13:32 -1105.684862 8.807301 BFGS: 582 15:13:32 -1106.345391 8.835721 BFGS: 583 15:13:33 -1106.894713 8.761214 BFGS: 584 15:13:33 -1107.355861 8.603180 BFGS: 585 15:13:33 -1107.748192 8.383933 BFGS: 586 15:13:33 -1108.087077 8.121591 BFGS: 587 15:13:33 -1108.385129 7.830889 BFGS: 588 15:13:34 -1108.653261 7.517399 BFGS: 589 15:13:34 -1108.897720 7.198707 BFGS: 590 15:13:34 -1109.124511 6.884247 BFGS: 591 15:13:34 -1109.337873 6.565676 BFGS: 592 15:13:34 -1109.540506 6.244174 BFGS: 593 15:13:34 -1109.733768 5.917069 BFGS: 594 15:13:35 -1109.917627 5.576581 BFGS: 595 15:13:35 -1110.090731 5.206385 BFGS: 596 15:13:35 -1110.249377 4.779335 BFGS: 597 15:13:35 -1110.373115 4.322072 BFGS: 598 15:13:35 -1110.455697 3.865405 BFGS: 599 15:13:35 -1110.503283 3.579370 BFGS: 600 15:13:35 -1110.542754 3.501920 BFGS: 601 15:13:35 -1110.579317 3.724970 BFGS: 602 15:13:35 -1110.609331 3.975562 BFGS: 603 15:13:35 -1110.637201 4.347236 BFGS: 604 15:13:35 -1110.678841 4.648258 BFGS: 605 15:13:35 -1110.761537 4.832220 BFGS: 606 15:13:36 -1110.891547 4.757111 BFGS: 607 15:13:36 -1111.103849 4.177443 BFGS: 608 15:13:36 -1111.395869 2.915185 BFGS: 609 15:13:36 -1111.579604 2.125435 BFGS: 610 15:13:36 -1111.712645 2.296044 BFGS: 611 15:13:36 -1111.780757 2.485103 BFGS: 612 15:13:36 -1111.804954 2.584583 BFGS: 613 15:13:36 -1111.819711 2.677273 BFGS: 614 15:13:36 -1111.843481 2.821702 BFGS: 615 15:13:37 -1111.853944 2.946840 BFGS: 616 15:13:37 -1111.876160 2.964178 BFGS: 617 15:13:37 -1111.958660 2.997584 BFGS: 618 15:13:37 -1111.987837 3.030693 BFGS: 619 15:13:37 -1112.009565 3.027807 BFGS: 620 15:13:38 -1112.048410 2.911589 BFGS: 621 15:13:38 -1112.066376 2.866354 BFGS: 622 15:13:38 -1112.085508 2.864032 BFGS: 623 15:13:38 -1112.093493 2.922320 BFGS: 624 15:13:38 -1112.099124 3.000833 BFGS: 625 15:13:38 -1112.105784 3.083879 BFGS: 626 15:13:39 -1112.119269 3.190195 BFGS: 627 15:13:39 -1112.148217 3.299327 BFGS: 628 15:13:39 -1112.215395 3.362158 BFGS: 629 15:13:39 -1112.362396 4.149774 BFGS: 630 15:13:40 -1112.635345 5.366001 BFGS: 631 15:13:40 -1112.884956 4.809580 BFGS: 632 15:13:40 -1113.075496 3.283046 BFGS: 633 15:13:40 -1113.178327 1.504164 BFGS: 634 15:13:40 -1113.213531 0.211252 BFGS: 635 15:13:41 -1113.227806 0.679254 BFGS: 636 15:13:41 -1113.243952 1.213162 BFGS: 637 15:13:41 -1113.257991 1.622711 BFGS: 638 15:13:41 -1113.271384 1.887238 BFGS: 639 15:13:41 -1113.290775 1.599184 BFGS: 640 15:13:41 -1113.314492 0.172410 BFGS: 641 15:13:42 -1113.315354 0.041340 BFGS: 642 15:13:42 -1113.315455 0.009380 BFGS: 643 15:13:42 -1113.315459 0.002948 BFGS: 644 15:13:42 -1113.315459 0.000956 BFGS: 645 15:13:43 -1113.315459 0.000208 BFGS: 646 15:13:43 -1113.315459 0.000024 BFGS: 647 15:13:43 -1113.315459 0.000004 BFGS: 648 15:13:43 -1113.315459 0.000001 BFGS: 649 15:13:43 -1113.315459 0.000000 BFGS: 650 15:13:44 -1113.315459 0.000000 BFGS: 651 15:13:44 -1113.315459 0.000000 Minimization converged after 651 steps. Maximum force component: 1.7186911216492391e-09 eV/Angstrom Maximum stress component: 7.043636869158299e-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 = [[5.60108296e-01 5.60108296e-01 0.00000000e+00] [4.39891704e-01 4.39891704e-01 2.84801391e-32] [4.39891704e-01 5.60108296e-01 0.00000000e+00] [5.60108296e-01 4.39891704e-01 1.19672246e-32] [9.39891704e-01 9.39891704e-01 0.00000000e+00] [6.01082958e-02 6.01082958e-02 0.00000000e+00] [6.01082958e-02 9.39891704e-01 0.00000000e+00] [9.39891704e-01 6.01082958e-02 9.89151412e-33] [7.09886978e-01 7.09886978e-01 5.00000000e-01] [2.90113022e-01 2.90113022e-01 5.00000000e-01] [2.90113022e-01 7.09886978e-01 5.00000000e-01] [7.09886978e-01 2.90113022e-01 5.00000000e-01] [7.90113022e-01 7.90113022e-01 5.00000000e-01] [2.09886978e-01 2.09886978e-01 5.00000000e-01] [2.09886978e-01 7.90113022e-01 5.00000000e-01] [7.90113022e-01 2.09886978e-01 5.00000000e-01] [1.01663378e-01 3.94979021e-33 5.00000000e-01] [8.98336622e-01 6.48894106e-33 5.00000000e-01] [9.62958429e-33 1.01663378e-01 5.00000000e-01] [2.04176925e-32 8.98336622e-01 5.00000000e-01] [3.98336622e-01 5.00000000e-01 5.00000000e-01] [6.01663378e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.98336622e-01 5.00000000e-01] [5.00000000e-01 6.01663378e-01 5.00000000e-01] [6.75527302e-01 1.75527302e-01 5.00000000e-01] [3.24472698e-01 8.24472698e-01 5.00000000e-01] [8.24472698e-01 6.75527302e-01 5.00000000e-01] [1.75527302e-01 3.24472698e-01 5.00000000e-01] [3.24472698e-01 1.75527302e-01 5.00000000e-01] [6.75527302e-01 8.24472698e-01 5.00000000e-01] [1.75527302e-01 6.75527302e-01 5.00000000e-01] [8.24472698e-01 3.24472698e-01 5.00000000e-01] [4.09818105e-01 2.77763241e-01 1.70355601e-12] [5.90181895e-01 7.22236759e-01 1.70361954e-12] [7.22236759e-01 4.09818105e-01 1.70358276e-12] [2.77763241e-01 5.90181895e-01 1.70345284e-12] [5.90181895e-01 2.77763241e-01 1.00000000e+00] [4.09818105e-01 7.22236759e-01 1.00000000e+00] [2.77763241e-01 4.09818105e-01 1.00000000e+00] [7.22236759e-01 5.90181895e-01 1.00000000e+00] [9.01818954e-02 2.22236759e-01 1.00000000e+00] [9.09818105e-01 7.77763241e-01 1.00000000e+00] [7.77763241e-01 9.01818954e-02 1.00000000e+00] [2.22236759e-01 9.09818105e-01 1.00000000e+00] [9.09818105e-01 2.22236759e-01 1.70353557e-12] [9.01818954e-02 7.77763241e-01 1.70347673e-12] [2.22236759e-01 9.01818954e-02 1.70353492e-12] [7.77763241e-01 9.09818105e-01 1.70351603e-12]] cellpar = Cell([[10.92230940582542, -6.203085280260002e-35, 1.7649100821281314e-35], [4.006657367989089e-35, 10.92230940582542, -3.3842140315338293e-18], [-1.1738237069716717e-34, 9.420939969875583e-18, 2.0760449597415076]]) forces = [[ 4.07063848e-10 4.07063848e-10 -1.42503472e-28] [-4.07063848e-10 -4.07063848e-10 1.26126365e-28] [-4.07063848e-10 4.07063848e-10 -1.27764076e-28] [ 4.07063848e-10 -4.07063848e-10 1.29401787e-28] [-4.07063848e-10 -4.07063848e-10 1.34314919e-28] [ 4.07063848e-10 4.07063848e-10 -1.27764076e-28] [ 4.07063848e-10 -4.07063848e-10 1.24488655e-28] [-4.07063848e-10 4.07063848e-10 -1.24488655e-28] [ 1.71869112e-09 1.71869112e-09 -5.52178974e-28] [-1.71869112e-09 -1.71869112e-09 5.19424760e-28] [-1.71869112e-09 1.71869112e-09 -5.39077289e-28] [ 1.71869112e-09 -1.71869112e-09 5.45628132e-28] [-1.71869112e-09 -1.71869112e-09 5.58729817e-28] [ 1.71869112e-09 1.71869112e-09 -5.12873918e-28] [ 1.71869112e-09 -1.71869112e-09 5.32526446e-28] [-1.71869112e-09 1.71869112e-09 -5.39077289e-28] [-4.69431293e-10 -4.30809144e-30 4.91313212e-30] [ 4.69431293e-10 4.30809144e-30 -4.91313212e-30] [ 4.30809144e-30 -4.69431293e-10 1.45450555e-28] [ 1.72202625e-45 4.69431293e-10 -1.58552241e-28] [ 4.69431293e-10 -2.69575897e-45 -6.55084282e-30] [-4.69431293e-10 2.70319079e-45 8.18855353e-30] [ 1.72202625e-45 4.69431293e-10 -1.45450555e-28] [-1.72202625e-45 -4.69431293e-10 1.55276820e-28] [ 6.54395531e-10 6.54395531e-10 1.05022032e-10] [-6.54395531e-10 -6.54395531e-10 1.05022032e-10] [-6.54395531e-10 6.54395531e-10 1.05022032e-10] [ 6.54395531e-10 -6.54395531e-10 1.05022032e-10] [-6.54395531e-10 6.54395531e-10 -1.05022032e-10] [ 6.54395531e-10 -6.54395531e-10 -1.05022032e-10] [ 6.54395531e-10 6.54395531e-10 -1.05022032e-10] [-6.54395531e-10 -6.54395531e-10 -1.05022032e-10] [ 2.41937473e-10 -1.14957977e-09 -3.40914798e-10] [-2.41937473e-10 1.14957977e-09 -3.40914798e-10] [ 1.14957977e-09 2.41937473e-10 -3.40914798e-10] [-1.14957977e-09 -2.41937473e-10 -3.40914798e-10] [-2.41937473e-10 -1.14957977e-09 3.40914798e-10] [ 2.41937473e-10 1.14957977e-09 3.40914798e-10] [-1.14957977e-09 2.41937473e-10 3.40914798e-10] [ 1.14957977e-09 -2.41937473e-10 3.40914798e-10] [-2.41937473e-10 1.14957977e-09 3.40914798e-10] [ 2.41937473e-10 -1.14957977e-09 3.40914798e-10] [-1.14957977e-09 -2.41937473e-10 3.40914798e-10] [ 1.14957977e-09 2.41937473e-10 3.40914798e-10] [ 2.41937473e-10 1.14957977e-09 -3.40914798e-10] [-2.41937473e-10 -1.14957977e-09 -3.40914798e-10] [ 1.14957977e-09 -2.41937473e-10 -3.40914798e-10] [-1.14957977e-09 2.41937473e-10 -3.40914798e-10]] stress = [-7.04363687e-11 -7.04363687e-11 3.63792381e-12 3.38500597e-27 -2.17434884e-33 -5.46147976e-50] energy per atom = -23.194072063841578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_125_ijlm_n, while relaxed is A2B_tP24_123_jlmn_q. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.