element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 17:04:02 -201.048009 22.248180 BFGS: 1 17:04:02 -225.848230 18.312234 BFGS: 2 17:04:03 -246.495045 15.956495 BFGS: 3 17:04:03 -263.541302 15.818765 BFGS: 4 17:04:04 -281.390593 10.746218 BFGS: 5 17:04:04 -293.718323 9.025186 BFGS: 6 17:04:05 -302.178214 6.245068 BFGS: 7 17:04:06 -308.809584 4.709346 BFGS: 8 17:04:07 -312.881147 5.373784 BFGS: 9 17:04:07 -315.811822 3.972279 BFGS: 10 17:04:08 -316.971893 3.558169 BFGS: 11 17:04:09 -317.890210 4.015420 BFGS: 12 17:04:09 -318.711732 4.145311 BFGS: 13 17:04:10 -319.553423 4.369030 BFGS: 14 17:04:10 -320.423842 4.571226 BFGS: 15 17:04:11 -321.315019 4.759060 BFGS: 16 17:04:12 -322.207568 4.952604 BFGS: 17 17:04:12 -323.116345 5.135753 BFGS: 18 17:04:13 -324.035178 5.309783 BFGS: 19 17:04:14 -324.968575 5.472585 BFGS: 20 17:04:15 -325.917587 5.623735 BFGS: 21 17:04:15 -326.884024 5.762031 BFGS: 22 17:04:16 -327.869284 5.886404 BFGS: 23 17:04:16 -328.874192 5.995685 BFGS: 24 17:04:17 -329.898597 6.088418 BFGS: 25 17:04:17 -330.941434 6.163556 BFGS: 26 17:04:18 -331.998828 6.220439 BFGS: 27 17:04:19 -333.067035 6.253742 BFGS: 28 17:04:19 -334.136957 6.263190 BFGS: 29 17:04:20 -335.204656 6.258064 BFGS: 30 17:04:21 -336.267556 6.215591 BFGS: 31 17:04:21 -337.296717 6.136028 BFGS: 32 17:04:22 -338.264583 6.005583 BFGS: 33 17:04:22 -339.162988 5.817621 BFGS: 34 17:04:23 -340.005736 5.732633 BFGS: 35 17:04:24 -340.802968 5.667980 BFGS: 36 17:04:24 -341.566281 5.572737 BFGS: 37 17:04:24 -342.305016 5.451685 BFGS: 38 17:04:25 -343.027203 5.558841 BFGS: 39 17:04:25 -343.737086 5.665750 BFGS: 40 17:04:26 -344.430407 5.655913 BFGS: 41 17:04:26 -345.107386 5.532145 BFGS: 42 17:04:27 -345.780812 5.300349 BFGS: 43 17:04:27 -346.459689 4.979566 BFGS: 44 17:04:28 -347.150860 4.577969 BFGS: 45 17:04:28 -347.860115 4.453629 BFGS: 46 17:04:29 -348.586351 4.735357 BFGS: 47 17:04:29 -349.328043 5.030911 BFGS: 48 17:04:30 -350.077911 5.329845 BFGS: 49 17:04:30 -350.826748 5.627989 BFGS: 50 17:04:30 -351.554650 5.886331 BFGS: 51 17:04:31 -352.244890 6.089457 BFGS: 52 17:04:31 -352.878406 6.161704 BFGS: 53 17:04:31 -353.474076 6.123728 BFGS: 54 17:04:31 -354.038664 5.893664 BFGS: 55 17:04:32 -354.621893 5.618808 BFGS: 56 17:04:33 -355.194702 5.185629 BFGS: 57 17:04:33 -355.812521 4.801677 BFGS: 58 17:04:33 -356.419529 4.331992 BFGS: 59 17:04:34 -357.058684 4.402329 BFGS: 60 17:04:34 -357.703117 4.559580 BFGS: 61 17:04:35 -358.362204 4.700265 BFGS: 62 17:04:35 -359.028216 4.816664 BFGS: 63 17:04:35 -359.699832 4.997922 BFGS: 64 17:04:36 -360.374392 5.371270 BFGS: 65 17:04:36 -361.050840 5.791704 BFGS: 66 17:04:37 -361.741175 5.745960 BFGS: 67 17:04:37 -362.434524 5.750313 BFGS: 68 17:04:38 -363.142492 5.787321 BFGS: 69 17:04:39 -363.881116 6.029297 BFGS: 70 17:04:40 -364.670547 6.273914 BFGS: 71 17:04:41 -365.536845 6.520985 BFGS: 72 17:04:42 -366.516134 6.776150 BFGS: 73 17:04:42 -367.650252 7.031321 BFGS: 74 17:04:43 -368.998995 7.284267 BFGS: 75 17:04:44 -370.648973 7.519642 BFGS: 76 17:04:44 -372.726680 7.761606 BFGS: 77 17:04:45 -375.394383 8.047690 BFGS: 78 17:04:45 -378.808528 8.568279 BFGS: 79 17:04:46 -382.566755 9.784509 BFGS: 80 17:04:47 -386.244045 11.075584 BFGS: 81 17:04:47 -389.905666 13.035066 BFGS: 82 17:04:48 -393.806414 15.165581 BFGS: 83 17:04:48 -397.505730 17.140159 BFGS: 84 17:04:49 -401.416477 17.988507 BFGS: 85 17:04:49 -405.204152 16.130352 BFGS: 86 17:04:50 -407.549314 12.100956 BFGS: 87 17:04:51 -409.705177 9.208532 BFGS: 88 17:04:51 -411.528174 8.427665 BFGS: 89 17:04:52 -413.266103 7.813813 BFGS: 90 17:04:52 -414.834666 7.318227 BFGS: 91 17:04:53 -416.333032 6.921560 BFGS: 92 17:04:53 -417.728433 6.613519 BFGS: 93 17:04:54 -419.069706 6.345181 BFGS: 94 17:04:54 -420.361370 6.126187 BFGS: 95 17:04:55 -421.625083 5.928739 BFGS: 96 17:04:56 -422.872314 5.748207 BFGS: 97 17:04:56 -424.113965 5.706147 BFGS: 98 17:04:57 -425.357653 5.869229 BFGS: 99 17:04:58 -426.601474 6.033816 BFGS: 100 17:04:58 -427.847408 6.198396 BFGS: 101 17:04:59 -429.097536 6.361653 BFGS: 102 17:04:59 -430.351439 6.527084 BFGS: 103 17:05:00 -431.613215 6.695699 BFGS: 104 17:05:01 -432.886230 6.869115 BFGS: 105 17:05:01 -434.176832 7.046175 BFGS: 106 17:05:02 -435.494388 7.238874 BFGS: 107 17:05:03 -436.850545 7.606779 BFGS: 108 17:05:03 -438.261837 8.004808 BFGS: 109 17:05:04 -439.748281 8.432641 BFGS: 110 17:05:04 -441.329278 8.895273 BFGS: 111 17:05:05 -443.013343 9.390417 BFGS: 112 17:05:06 -444.804029 9.906559 BFGS: 113 17:05:06 -446.682498 10.440210 BFGS: 114 17:05:06 -448.631774 10.976660 BFGS: 115 17:05:06 -450.636629 11.509312 BFGS: 116 17:05:06 -452.690036 12.031452 BFGS: 117 17:05:07 -454.800461 12.532301 BFGS: 118 17:05:07 -456.989628 13.002721 BFGS: 119 17:05:08 -459.292226 13.426872 BFGS: 120 17:05:09 -461.774295 13.787155 BFGS: 121 17:05:09 -464.551351 14.066044 BFGS: 122 17:05:11 -467.797449 14.246056 BFGS: 123 17:05:11 -471.571177 14.316686 BFGS: 124 17:05:12 -475.776319 14.285756 BFGS: 125 17:05:12 -480.185285 14.180183 BFGS: 126 17:05:13 -483.948223 14.001170 BFGS: 127 17:05:14 -486.368090 13.857246 BFGS: 128 17:05:15 -488.552302 13.767190 BFGS: 129 17:05:16 -490.882617 13.746517 BFGS: 130 17:05:16 -493.313888 13.816876 BFGS: 131 17:05:17 -495.796463 14.077374 BFGS: 132 17:05:18 -498.047355 14.638583 BFGS: 133 17:05:19 -500.834809 15.498183 BFGS: 134 17:05:19 -504.264815 16.538647 BFGS: 135 17:05:20 -508.190153 17.729763 BFGS: 136 17:05:21 -512.594314 18.227535 BFGS: 137 17:05:22 -516.318916 15.946870 BFGS: 138 17:05:23 -517.633726 14.984095 BFGS: 139 17:05:23 -518.921605 14.386981 BFGS: 140 17:05:24 -520.042053 14.539722 BFGS: 141 17:05:25 -521.174919 14.825131 BFGS: 142 17:05:25 -522.422805 15.194322 BFGS: 143 17:05:26 -523.709628 15.607983 BFGS: 144 17:05:26 -525.032685 16.033485 BFGS: 145 17:05:27 -526.372169 16.448514 BFGS: 146 17:05:27 -527.713380 16.835128 BFGS: 147 17:05:27 -529.050003 17.176050 BFGS: 148 17:05:28 -530.365113 17.454659 BFGS: 149 17:05:28 -531.657476 17.658034 BFGS: 150 17:05:28 -532.915737 17.774434 BFGS: 151 17:05:28 -534.127862 17.792172 BFGS: 152 17:05:29 -535.288832 17.704802 BFGS: 153 17:05:29 -536.392009 17.518000 BFGS: 154 17:05:30 -537.433852 17.219134 BFGS: 155 17:05:30 -538.411073 16.824498 BFGS: 156 17:05:30 -539.325266 16.342666 BFGS: 157 17:05:31 -540.176909 15.791566 BFGS: 158 17:05:31 -540.970696 15.180723 BFGS: 159 17:05:31 -541.711334 14.530561 BFGS: 160 17:05:32 -542.402613 13.854198 BFGS: 161 17:05:33 -543.052403 13.164159 BFGS: 162 17:05:33 -543.665565 12.471162 BFGS: 163 17:05:34 -544.248243 11.783660 BFGS: 164 17:05:34 -544.804665 11.109245 BFGS: 165 17:05:35 -545.339892 10.488426 BFGS: 166 17:05:35 -545.857488 10.748441 BFGS: 167 17:05:36 -546.361133 10.992290 BFGS: 168 17:05:36 -546.852691 11.220737 BFGS: 169 17:05:37 -547.335380 11.431845 BFGS: 170 17:05:37 -547.811476 11.626998 BFGS: 171 17:05:37 -548.283377 11.807912 BFGS: 172 17:05:38 -548.751397 11.976040 BFGS: 173 17:05:38 -549.219492 12.125940 BFGS: 174 17:05:38 -549.683765 12.267562 BFGS: 175 17:05:39 -550.152769 12.388291 BFGS: 176 17:05:39 -550.608284 12.515796 BFGS: 177 17:05:40 -551.071051 12.606194 BFGS: 178 17:05:41 -551.505019 12.707726 BFGS: 179 17:05:41 -551.939699 12.781450 BFGS: 180 17:05:42 -552.358650 12.855794 BFGS: 181 17:05:42 -552.770625 12.917088 BFGS: 182 17:05:43 -553.172894 12.970835 BFGS: 183 17:05:44 -553.568846 13.017958 BFGS: 184 17:05:44 -553.959123 13.057076 BFGS: 185 17:05:45 -554.345933 13.085101 BFGS: 186 17:05:46 -554.732145 13.101854 BFGS: 187 17:05:46 -555.119009 13.108220 BFGS: 188 17:05:47 -555.506115 13.111931 BFGS: 189 17:05:47 -555.894113 13.110004 BFGS: 190 17:05:48 -556.283683 13.099328 BFGS: 191 17:05:49 -556.676771 13.082644 BFGS: 192 17:05:49 -557.073146 13.057868 BFGS: 193 17:05:50 -557.473730 13.029213 BFGS: 194 17:05:50 -557.879600 12.992478 BFGS: 195 17:05:51 -558.291444 12.952287 BFGS: 196 17:05:52 -558.708564 12.906535 BFGS: 197 17:05:52 -559.132009 12.856859 BFGS: 198 17:05:53 -559.562045 12.802414 BFGS: 199 17:05:53 -559.998998 12.743451 BFGS: 200 17:05:54 -560.444249 12.684153 BFGS: 201 17:05:55 -560.898102 12.619320 BFGS: 202 17:05:55 -561.360291 12.551980 BFGS: 203 17:05:56 -561.831608 12.482475 BFGS: 204 17:05:57 -562.312656 12.405750 BFGS: 205 17:05:57 -562.805031 12.333061 BFGS: 206 17:05:58 -563.307224 12.256107 BFGS: 207 17:05:58 -563.819642 12.176869 BFGS: 208 17:05:59 -564.342529 12.096730 BFGS: 209 17:06:00 -564.876606 12.015476 BFGS: 210 17:06:01 -565.422020 11.932124 BFGS: 211 17:06:02 -565.979517 11.845881 BFGS: 212 17:06:02 -566.549275 11.759923 BFGS: 213 17:06:03 -567.132328 11.670614 BFGS: 214 17:06:04 -567.728423 11.583628 BFGS: 215 17:06:04 -568.338366 11.491078 BFGS: 216 17:06:05 -568.962638 11.403476 BFGS: 217 17:06:06 -569.601843 11.306546 BFGS: 218 17:06:06 -570.257052 11.221415 BFGS: 219 17:06:07 -570.929564 11.113877 BFGS: 220 17:06:07 -571.619355 11.049026 BFGS: 221 17:06:08 -572.359901 10.975713 BFGS: 222 17:06:08 -573.072896 10.876089 BFGS: 223 17:06:09 -573.806772 10.783722 BFGS: 224 17:06:10 -574.570644 10.675822 BFGS: 225 17:06:11 -575.354109 10.576480 BFGS: 226 17:06:11 -576.168826 10.465099 BFGS: 227 17:06:12 -577.004447 10.441271 BFGS: 228 17:06:13 -577.872914 10.458488 BFGS: 229 17:06:13 -578.764731 10.479179 BFGS: 230 17:06:14 -579.694109 10.496889 BFGS: 231 17:06:15 -580.650144 10.520883 BFGS: 232 17:06:15 -581.650729 10.842245 BFGS: 233 17:06:16 -582.678821 11.128808 BFGS: 234 17:06:16 -583.763969 11.476407 BFGS: 235 17:06:17 -584.873026 11.709572 BFGS: 236 17:06:17 -586.047983 12.094438 BFGS: 237 17:06:17 -587.264442 12.036523 BFGS: 238 17:06:17 -588.458233 11.886245 BFGS: 239 17:06:17 -589.774954 12.126404 BFGS: 240 17:06:17 -591.180640 12.372782 BFGS: 241 17:06:17 -592.664874 12.656351 BFGS: 242 17:06:17 -594.229592 12.907086 BFGS: 243 17:06:17 -595.881196 13.168993 BFGS: 244 17:06:18 -597.626211 13.403187 BFGS: 245 17:06:18 -599.473923 13.640116 BFGS: 246 17:06:18 -601.431586 13.853687 BFGS: 247 17:06:18 -603.509527 14.062208 BFGS: 248 17:06:18 -605.715329 14.249199 BFGS: 249 17:06:18 -608.058880 14.427887 BFGS: 250 17:06:18 -610.546265 14.584131 BFGS: 251 17:06:18 -613.185554 14.726305 BFGS: 252 17:06:18 -615.979911 14.850282 BFGS: 253 17:06:18 -618.928581 14.961048 BFGS: 254 17:06:19 -622.024321 15.047539 BFGS: 255 17:06:19 -625.251783 15.115591 BFGS: 256 17:06:20 -628.581417 15.168196 BFGS: 257 17:06:20 -631.971494 15.219031 BFGS: 258 17:06:21 -635.387517 15.237833 BFGS: 259 17:06:22 -638.762327 15.107141 BFGS: 260 17:06:22 -642.259715 15.022486 BFGS: 261 17:06:23 -645.667053 14.876722 BFGS: 262 17:06:23 -648.815712 14.778071 BFGS: 263 17:06:24 -651.685991 14.744396 BFGS: 264 17:06:24 -654.365441 14.772358 BFGS: 265 17:06:25 -656.964009 14.848244 BFGS: 266 17:06:26 -659.565471 14.970470 BFGS: 267 17:06:26 -662.236343 15.119693 BFGS: 268 17:06:27 -665.033284 15.290228 BFGS: 269 17:06:28 -668.019573 15.468688 BFGS: 270 17:06:28 -671.264957 15.651696 BFGS: 271 17:06:29 -674.852591 15.796997 BFGS: 272 17:06:30 -678.391120 15.868163 BFGS: 273 17:06:30 -681.183601 15.867067 BFGS: 274 17:06:31 -683.282100 15.820887 BFGS: 275 17:06:31 -684.849953 15.748596 BFGS: 276 17:06:31 -686.071114 15.663637 BFGS: 277 17:06:32 -687.086321 15.569913 BFGS: 278 17:06:32 -687.976372 15.467781 BFGS: 279 17:06:33 -688.787327 15.357749 BFGS: 280 17:06:33 -689.546640 15.240996 BFGS: 281 17:06:33 -690.269540 15.120227 BFGS: 282 17:06:34 -690.966052 14.989733 BFGS: 283 17:06:34 -691.643783 14.854360 BFGS: 284 17:06:35 -692.308089 14.716379 BFGS: 285 17:06:35 -692.963495 14.574910 BFGS: 286 17:06:35 -693.613980 14.435682 BFGS: 287 17:06:35 -694.261450 14.295710 BFGS: 288 17:06:36 -694.909045 14.162025 BFGS: 289 17:06:36 -695.558444 14.034839 BFGS: 290 17:06:37 -696.213025 13.916051 BFGS: 291 17:06:37 -696.873203 13.804350 BFGS: 292 17:06:38 -697.542643 13.711777 BFGS: 293 17:06:38 -698.220451 13.629111 BFGS: 294 17:06:39 -698.910851 13.574623 BFGS: 295 17:06:39 -699.610973 13.531715 BFGS: 296 17:06:39 -700.326146 13.523673 BFGS: 297 17:06:40 -701.048020 13.526003 BFGS: 298 17:06:40 -701.783748 13.563880 BFGS: 299 17:06:41 -702.521789 13.604854 BFGS: 300 17:06:41 -703.265331 13.664881 BFGS: 301 17:06:42 -703.989487 13.705145 BFGS: 302 17:06:42 -704.692625 13.751454 BFGS: 303 17:06:43 -705.379958 13.761018 BFGS: 304 17:06:44 -706.051456 13.751780 BFGS: 305 17:06:45 -706.709066 13.711054 BFGS: 306 17:06:45 -707.338001 13.644680 BFGS: 307 17:06:46 -707.937036 13.545002 BFGS: 308 17:06:46 -708.508659 13.422461 BFGS: 309 17:06:47 -709.052687 13.276900 BFGS: 310 17:06:47 -709.572554 13.113532 BFGS: 311 17:06:48 -710.068898 12.934473 BFGS: 312 17:06:49 -710.544078 12.740249 BFGS: 313 17:06:49 -710.999473 12.531065 BFGS: 314 17:06:50 -711.435867 12.312811 BFGS: 315 17:06:50 -711.854381 12.083423 BFGS: 316 17:06:51 -712.255897 11.845146 BFGS: 317 17:06:52 -712.641058 11.598719 BFGS: 318 17:06:52 -713.010286 11.349752 BFGS: 319 17:06:53 -713.364485 11.093974 BFGS: 320 17:06:53 -713.704153 10.838545 BFGS: 321 17:06:54 -714.030149 10.582789 BFGS: 322 17:06:54 -714.343386 10.332224 BFGS: 323 17:06:55 -714.644981 10.087946 BFGS: 324 17:06:55 -714.936224 9.854000 BFGS: 325 17:06:56 -715.218406 9.631695 BFGS: 326 17:06:57 -715.492613 9.427973 BFGS: 327 17:06:58 -715.760634 9.234339 BFGS: 328 17:06:59 -716.023511 9.063882 BFGS: 329 17:06:59 -716.282532 8.909393 BFGS: 330 17:07:00 -716.538280 8.768773 BFGS: 331 17:07:00 -716.792217 8.695833 BFGS: 332 17:07:00 -717.045058 8.687239 BFGS: 333 17:07:01 -717.297614 8.676713 BFGS: 334 17:07:01 -717.550322 8.662070 BFGS: 335 17:07:02 -717.803924 8.644620 BFGS: 336 17:07:02 -718.058786 8.625913 BFGS: 337 17:07:02 -718.315247 8.605252 BFGS: 338 17:07:03 -718.573666 8.584264 BFGS: 339 17:07:03 -718.833945 8.562745 BFGS: 340 17:07:04 -719.096157 8.539353 BFGS: 341 17:07:04 -719.360540 8.515937 BFGS: 342 17:07:04 -719.627017 8.490382 BFGS: 343 17:07:05 -719.895876 8.467006 BFGS: 344 17:07:05 -720.166263 8.440614 BFGS: 345 17:07:05 -720.438327 8.416111 BFGS: 346 17:07:05 -720.711777 8.388628 BFGS: 347 17:07:06 -720.986707 8.359748 BFGS: 348 17:07:06 -721.262889 8.402881 BFGS: 349 17:07:06 -721.540312 8.465014 BFGS: 350 17:07:06 -721.818715 8.529019 BFGS: 351 17:07:06 -722.097672 8.601259 BFGS: 352 17:07:06 -722.377263 8.678717 BFGS: 353 17:07:07 -722.657188 8.760770 BFGS: 354 17:07:07 -722.937375 8.847346 BFGS: 355 17:07:07 -723.217982 8.937950 BFGS: 356 17:07:08 -723.498553 9.033994 BFGS: 357 17:07:08 -723.779444 9.144127 BFGS: 358 17:07:08 -724.060067 9.244203 BFGS: 359 17:07:09 -724.340741 9.347902 BFGS: 360 17:07:09 -724.622175 9.446568 BFGS: 361 17:07:09 -724.904369 9.548463 BFGS: 362 17:07:10 -725.187702 9.645211 BFGS: 363 17:07:10 -725.473384 9.737176 BFGS: 364 17:07:10 -725.760192 9.835338 BFGS: 365 17:07:11 -726.048832 9.928684 BFGS: 366 17:07:11 -726.339156 10.023675 BFGS: 367 17:07:11 -726.631853 10.116141 BFGS: 368 17:07:12 -726.927457 10.205446 BFGS: 369 17:07:12 -727.225562 10.294026 BFGS: 370 17:07:12 -727.527039 10.382788 BFGS: 371 17:07:13 -727.832403 10.457599 BFGS: 372 17:07:13 -728.140708 10.543815 BFGS: 373 17:07:14 -728.452780 10.622482 BFGS: 374 17:07:14 -728.768315 10.705662 BFGS: 375 17:07:14 -729.087824 10.783465 BFGS: 376 17:07:15 -729.411446 10.860333 BFGS: 377 17:07:15 -729.739161 10.934484 BFGS: 378 17:07:15 -730.071195 11.009429 BFGS: 379 17:07:16 -730.407523 11.081417 BFGS: 380 17:07:16 -730.748391 11.150634 BFGS: 381 17:07:17 -731.094209 11.216891 BFGS: 382 17:07:17 -731.444710 11.280474 BFGS: 383 17:07:17 -731.799680 11.341726 BFGS: 384 17:07:18 -732.159385 11.401500 BFGS: 385 17:07:18 -732.523638 11.456525 BFGS: 386 17:07:19 -732.892536 11.510983 BFGS: 387 17:07:19 -733.266093 11.560084 BFGS: 388 17:07:19 -733.643827 11.609441 BFGS: 389 17:07:20 -734.025882 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16.769032 BFGS: 1013 17:10:12 -1382.638208 16.835100 BFGS: 1014 17:10:12 -1382.793161 16.903228 BFGS: 1015 17:10:13 -1383.192163 17.032058 BFGS: 1016 17:10:13 -1384.233008 17.107291 BFGS: 1017 17:10:14 -1386.220651 17.122610 BFGS: 1018 17:10:14 -1388.966454 17.202285 BFGS: 1019 17:10:14 -1392.481382 18.337767 BFGS: 1020 17:10:15 -1396.573194 19.348165 BFGS: 1021 17:10:15 -1401.171191 19.942677 BFGS: 1022 17:10:15 -1406.026263 20.332514 BFGS: 1023 17:10:16 -1411.090441 19.947335 BFGS: 1024 17:10:16 -1414.797082 19.354344 BFGS: 1025 17:10:16 -1417.284198 18.010149 BFGS: 1026 17:10:17 -1418.722937 17.014268 BFGS: 1027 17:10:17 -1419.263509 15.088898 BFGS: 1028 17:10:18 -1419.385845 14.748625 BFGS: 1029 17:10:18 -1419.459759 15.100111 BFGS: 1030 17:10:19 -1419.508775 14.660981 BFGS: 1031 17:10:19 -1419.527485 14.641135 BFGS: 1032 17:10:19 -1419.535243 14.688557 BFGS: 1033 17:10:20 -1419.536051 14.661237 BFGS: 1034 17:10:20 -1419.536446 14.664664 BFGS: 1035 17:10:20 -1419.537463 14.675821 BFGS: 1036 17:10:21 -1419.538194 14.680845 BFGS: 1037 17:10:21 -1419.540985 14.687854 BFGS: 1038 17:10:22 -1419.547376 14.697358 BFGS: 1039 17:10:22 -1419.564978 14.694843 BFGS: 1040 17:10:23 -1419.610292 14.686336 BFGS: 1041 17:10:23 -1419.729121 14.604662 BFGS: 1042 17:10:24 -1420.033450 14.385456 BFGS: 1043 17:10:24 -1420.792624 13.711763 BFGS: 1044 17:10:24 -1422.142269 12.482910 BFGS: 1045 17:10:25 -1423.984831 12.392426 BFGS: 1046 17:10:25 -1426.386806 11.769663 BFGS: 1047 17:10:26 -1429.297932 9.357697 BFGS: 1048 17:10:26 -1431.464911 4.882077 BFGS: 1049 17:10:27 -1432.054536 4.853026 BFGS: 1050 17:10:27 -1432.174461 4.898212 BFGS: 1051 17:10:27 -1432.197367 4.910106 BFGS: 1052 17:10:28 -1432.203661 4.909678 BFGS: 1053 17:10:28 -1432.205687 4.872284 BFGS: 1054 17:10:28 -1432.206307 4.882753 BFGS: 1055 17:10:29 -1432.206361 4.882545 BFGS: 1056 17:10:29 -1432.206406 4.883583 BFGS: 1057 17:10:30 -1432.206418 4.883189 BFGS: 1058 17:10:30 -1432.206505 4.883341 BFGS: 1059 17:10:31 -1432.206698 4.883307 BFGS: 1060 17:10:31 -1432.207236 4.883718 BFGS: 1061 17:10:32 -1432.208608 4.883905 BFGS: 1062 17:10:32 -1432.212234 4.882959 BFGS: 1063 17:10:33 -1432.221666 4.875987 BFGS: 1064 17:10:33 -1432.246170 4.859924 BFGS: 1065 17:10:34 -1432.308000 4.816453 BFGS: 1066 17:10:34 -1432.462426 4.654033 BFGS: 1067 17:10:34 -1432.705981 4.416616 BFGS: 1068 17:10:35 -1432.994676 4.378540 BFGS: 1069 17:10:35 -1433.316409 4.426795 BFGS: 1070 17:10:36 -1433.647291 4.214852 BFGS: 1071 17:10:36 -1433.958980 3.776612 BFGS: 1072 17:10:37 -1434.219155 3.139300 BFGS: 1073 17:10:38 -1434.388269 2.543563 BFGS: 1074 17:10:39 -1434.426320 2.329107 BFGS: 1075 17:10:40 -1434.428982 2.340014 BFGS: 1076 17:10:40 -1434.432282 2.384541 BFGS: 1077 17:10:41 -1434.432641 2.390140 BFGS: 1078 17:10:41 -1434.435199 2.417619 BFGS: 1079 17:10:42 -1434.438639 2.434720 BFGS: 1080 17:10:42 -1434.450140 2.460504 BFGS: 1081 17:10:42 -1434.477005 2.470438 BFGS: 1082 17:10:43 -1434.546457 2.422112 BFGS: 1083 17:10:43 -1434.702926 2.183068 BFGS: 1084 17:10:44 -1434.887084 2.010833 BFGS: 1085 17:10:44 -1435.036760 1.863375 BFGS: 1086 17:10:45 -1435.167746 1.669258 BFGS: 1087 17:10:45 -1435.279563 1.541637 BFGS: 1088 17:10:46 -1435.370099 1.514316 BFGS: 1089 17:10:47 -1435.437706 1.487081 BFGS: 1090 17:10:47 -1435.480845 1.464331 BFGS: 1091 17:10:48 -1435.498838 1.435060 BFGS: 1092 17:10:48 -1435.499597 1.431058 BFGS: 1093 17:10:49 -1435.499816 1.431084 BFGS: 1094 17:10:49 -1435.499996 1.429505 BFGS: 1095 17:10:50 -1435.500058 1.429927 BFGS: 1096 17:10:50 -1435.500282 1.430690 BFGS: 1097 17:10:51 -1435.500675 1.431531 BFGS: 1098 17:10:51 -1435.501838 1.431832 BFGS: 1099 17:10:51 -1435.504758 1.428624 BFGS: 1100 17:10:52 -1435.511831 1.412680 BFGS: 1101 17:10:52 -1435.530157 1.376342 BFGS: 1102 17:10:53 -1435.576966 1.257635 BFGS: 1103 17:10:53 -1435.646911 1.090798 BFGS: 1104 17:10:53 -1435.714276 0.941492 BFGS: 1105 17:10:54 -1435.780825 0.792392 BFGS: 1106 17:10:54 -1435.844048 0.652892 BFGS: 1107 17:10:54 -1435.900558 0.519980 BFGS: 1108 17:10:55 -1435.948149 0.387053 BFGS: 1109 17:10:55 -1435.983958 0.267367 BFGS: 1110 17:10:56 -1436.005705 0.143499 BFGS: 1111 17:10:57 -1436.012404 0.092032 BFGS: 1112 17:10:57 -1436.012507 0.093153 BFGS: 1113 17:10:58 -1436.012512 0.088292 BFGS: 1114 17:10:58 -1436.012514 0.087966 BFGS: 1115 17:10:58 -1436.012514 0.087590 BFGS: 1116 17:10:58 -1436.012514 0.087364 BFGS: 1117 17:10:58 -1436.012514 0.087325 BFGS: 1118 17:10:58 -1436.012514 0.087266 BFGS: 1119 17:10:58 -1436.012514 0.087250 BFGS: 1120 17:10:58 -1436.012514 0.087177 BFGS: 1121 17:10:58 -1436.012514 0.087083 BFGS: 1122 17:10:58 -1436.012514 0.086904 BFGS: 1123 17:10:58 -1436.012515 0.086614 BFGS: 1124 17:10:59 -1436.012517 0.086106 BFGS: 1125 17:10:59 -1436.012522 0.085219 BFGS: 1126 17:10:59 -1436.012535 0.083604 BFGS: 1127 17:11:00 -1436.012569 0.080566 BFGS: 1128 17:11:00 -1436.012654 0.074666 BFGS: 1129 17:11:01 -1436.012858 0.076640 BFGS: 1130 17:11:01 -1436.013288 0.077327 BFGS: 1131 17:11:02 -1436.013963 0.071753 BFGS: 1132 17:11:03 -1436.014561 0.052730 BFGS: 1133 17:11:03 -1436.014782 0.017445 BFGS: 1134 17:11:04 -1436.014810 0.001917 BFGS: 1135 17:11:04 -1436.014811 0.000170 BFGS: 1136 17:11:05 -1436.014811 0.000015 BFGS: 1137 17:11:05 -1436.014811 0.000001 BFGS: 1138 17:11:06 -1436.014811 0.000000 BFGS: 1139 17:11:06 -1436.014811 0.000000 BFGS: 1140 17:11:07 -1436.014811 0.000000 BFGS: 1141 17:11:07 -1436.014811 0.000000 Minimization converged after 1141 steps. Maximum force component: 1.4769607973707383e-08 eV/Angstrom Maximum stress component: 3.041514190018759e-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 = [[3.43937756e-12 2.50000000e-01 0.00000000e+00] [1.00000000e+00 7.50000000e-01 6.12990794e-30] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.00000000e-01 2.50000000e-01 5.24862706e-30] [5.89185382e-12 2.50000000e-01 5.00000000e-01] [1.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [4.52376188e-12 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [4.52369154e-12 7.50000000e-01 2.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [2.50000000e-01 8.21538045e-01 1.23904342e-01] [7.50000000e-01 1.78461955e-01 1.23904342e-01] [2.50000000e-01 3.21538045e-01 8.76095658e-01] [7.50000000e-01 6.78461955e-01 8.76095658e-01] [7.50000000e-01 1.78461955e-01 8.76095658e-01] [2.50000000e-01 8.21538045e-01 8.76095658e-01] [7.50000000e-01 6.78461955e-01 1.23904342e-01] [2.50000000e-01 3.21538045e-01 1.23904342e-01] [7.50000000e-01 3.21538045e-01 3.76095658e-01] [2.50000000e-01 6.78461955e-01 3.76095658e-01] [7.50000000e-01 8.21538045e-01 6.23904342e-01] [2.50000000e-01 1.78461955e-01 6.23904342e-01] [2.50000000e-01 6.78461955e-01 6.23904342e-01] [7.50000000e-01 3.21538045e-01 6.23904342e-01] [2.50000000e-01 1.78461955e-01 3.76095658e-01] [7.50000000e-01 8.21538045e-01 3.76095658e-01] [7.50000000e-01 9.12418058e-01 1.40123140e-01] [2.50000000e-01 8.75819420e-02 1.40123140e-01] [7.50000000e-01 4.12418058e-01 8.59876860e-01] [2.50000000e-01 5.87581942e-01 8.59876860e-01] [2.50000000e-01 8.75819420e-02 8.59876860e-01] [7.50000000e-01 9.12418058e-01 8.59876860e-01] [2.50000000e-01 5.87581942e-01 1.40123140e-01] [7.50000000e-01 4.12418058e-01 1.40123140e-01] [7.50000000e-01 5.87581942e-01 3.59876860e-01] [2.50000000e-01 4.12418058e-01 3.59876860e-01] [7.50000000e-01 8.75819420e-02 6.40123140e-01] [2.50000000e-01 9.12418058e-01 6.40123140e-01] [2.50000000e-01 4.12418058e-01 6.40123140e-01] [7.50000000e-01 5.87581942e-01 6.40123140e-01] [2.50000000e-01 9.12418058e-01 3.59876860e-01] [7.50000000e-01 8.75819420e-02 3.59876860e-01]] cellpar = Cell([[3.1059330452535487, -2.3773514388526946e-35, 0.0], [-4.545985726797115e-35, 7.681225459434441, 0.0], [0.0, 0.0, 7.112938995836762]]) forces = [[-1.33874272e-08 -2.56553865e-09 0.00000000e+00] [ 1.33874272e-08 2.56553865e-09 0.00000000e+00] [ 1.33874272e-08 -2.56553865e-09 0.00000000e+00] [-1.33874272e-08 2.56553865e-09 0.00000000e+00] [-1.25866253e-08 8.88488642e-09 0.00000000e+00] [ 1.25866253e-08 -8.88488642e-09 0.00000000e+00] [ 1.25866253e-08 8.88488642e-09 0.00000000e+00] [-1.25866253e-08 -8.88488642e-09 0.00000000e+00] [-1.66297855e-09 -2.78408508e-09 -5.43549166e-09] [ 1.66297855e-09 2.78408508e-09 -5.43549166e-09] [ 1.66297855e-09 -2.78408508e-09 5.43549166e-09] [-1.66297855e-09 2.78408508e-09 5.43549166e-09] [ 1.66297855e-09 2.78408508e-09 5.43549166e-09] [-1.66297855e-09 -2.78408508e-09 5.43549166e-09] [-1.66297855e-09 2.78408508e-09 -5.43549166e-09] [ 1.66297855e-09 -2.78408508e-09 -5.43549166e-09] [-1.47696080e-08 -3.93085700e-09 8.54187711e-09] [ 1.47696080e-08 3.93085700e-09 8.54187711e-09] [ 1.47696080e-08 -3.93085700e-09 -8.54187711e-09] [-1.47696080e-08 3.93085700e-09 -8.54187711e-09] [ 1.47696080e-08 3.93085700e-09 -8.54187711e-09] [-1.47696080e-08 -3.93085700e-09 -8.54187711e-09] [-1.47696080e-08 3.93085700e-09 8.54187711e-09] [ 1.47696080e-08 -3.93085700e-09 8.54187711e-09] [ 4.42447882e-09 4.66657786e-10 -1.88753308e-09] [-4.42447882e-09 -4.66657786e-10 -1.88753308e-09] [-4.42447882e-09 4.66657786e-10 1.88753308e-09] [ 4.42447882e-09 -4.66657786e-10 1.88753308e-09] [-4.42447882e-09 -4.66657786e-10 1.88753308e-09] [ 4.42447882e-09 4.66657786e-10 1.88753308e-09] [ 4.42447882e-09 -4.66657786e-10 -1.88753308e-09] [-4.42447882e-09 4.66657786e-10 -1.88753308e-09] [ 3.94008258e-09 -5.03663750e-09 -9.03579862e-09] [-3.94008258e-09 5.03663750e-09 -9.03579862e-09] [-3.94008258e-09 -5.03663750e-09 9.03579862e-09] [ 3.94008258e-09 5.03663750e-09 9.03579862e-09] [-3.94008258e-09 5.03663750e-09 9.03579862e-09] [ 3.94008258e-09 -5.03663750e-09 9.03579862e-09] [ 3.94008258e-09 5.03663750e-09 -9.03579862e-09] [-3.94008258e-09 -5.03663750e-09 -9.03579862e-09] [ 4.01273936e-10 1.17696197e-08 -7.85699812e-10] [-4.01273936e-10 -1.17696197e-08 -7.85699812e-10] [-4.01273936e-10 1.17696197e-08 7.85699812e-10] [ 4.01273936e-10 -1.17696197e-08 7.85699812e-10] [-4.01273936e-10 -1.17696197e-08 7.85699812e-10] [ 4.01273936e-10 1.17696197e-08 7.85699812e-10] [ 4.01273936e-10 -1.17696197e-08 -7.85699812e-10] [-4.01273936e-10 1.17696197e-08 -7.85699812e-10]] stress = [ 1.10899936e-11 3.04151419e-10 -7.26765141e-11 0.00000000e+00 0.00000000e+00 -5.29051334e-31] energy per atom = -29.916975219140085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP48_55_gh3i_2i, while relaxed is A2B_oC24_67_acn_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.