element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 14:57:58 -72.711617 38.135362 BFGS: 1 14:57:58 -78.809046 23.093730 BFGS: 2 14:57:58 -82.296790 18.268663 BFGS: 3 14:57:58 -85.227582 23.902468 BFGS: 4 14:57:58 -88.176969 13.144287 BFGS: 5 14:57:58 -90.092792 11.426724 BFGS: 6 14:57:58 -91.789800 8.642529 BFGS: 7 14:57:58 -93.422642 7.489500 BFGS: 8 14:57:58 -94.891884 6.397904 BFGS: 9 14:57:58 -96.392782 5.992189 BFGS: 10 14:57:58 -97.968258 7.109805 BFGS: 11 14:57:58 -99.562581 8.201507 BFGS: 12 14:57:58 -101.259397 9.265992 BFGS: 13 14:57:58 -102.983405 10.263270 BFGS: 14 14:57:58 -104.772923 11.069542 BFGS: 15 14:57:58 -106.628670 11.858762 BFGS: 16 14:57:58 -108.662983 12.310864 BFGS: 17 14:57:58 -110.829466 12.156568 BFGS: 18 14:57:58 -112.685073 12.057118 BFGS: 19 14:57:58 -114.544487 12.363180 BFGS: 20 14:57:58 -116.354911 16.013174 BFGS: 21 14:57:58 -118.115648 21.900548 BFGS: 22 14:57:58 -119.704474 23.296047 BFGS: 23 14:57:58 -121.231158 28.610329 BFGS: 24 14:57:58 -122.775443 31.260482 BFGS: 25 14:57:59 -124.331696 34.072323 BFGS: 26 14:57:59 -125.895403 36.350685 BFGS: 27 14:57:59 -127.434073 38.686238 BFGS: 28 14:57:59 -128.945918 40.722091 BFGS: 29 14:57:59 -130.409715 42.599979 BFGS: 30 14:57:59 -131.860891 44.783158 BFGS: 31 14:57:59 -133.303600 45.481039 BFGS: 32 14:57:59 -134.719520 47.631258 BFGS: 33 14:57:59 -136.126865 47.579562 BFGS: 34 14:57:59 -137.532878 49.378287 BFGS: 35 14:57:59 -138.959267 53.367705 BFGS: 36 14:57:59 -140.395148 57.460138 BFGS: 37 14:57:59 -141.822435 61.117565 BFGS: 38 14:57:59 -143.240525 65.042536 BFGS: 39 14:57:59 -144.636494 68.166784 BFGS: 40 14:57:59 -146.035627 72.151492 BFGS: 41 14:57:59 -147.421024 75.483605 BFGS: 42 14:57:59 -148.808506 79.025801 BFGS: 43 14:57:59 -150.193285 83.247385 BFGS: 44 14:57:59 -151.574829 87.755642 BFGS: 45 14:57:59 -152.950208 92.536235 BFGS: 46 14:57:59 -154.319776 97.245148 BFGS: 47 14:57:59 -155.681425 102.323394 BFGS: 48 14:57:59 -157.041258 106.843789 BFGS: 49 14:57:59 -158.382143 112.073014 BFGS: 50 14:57:59 -159.722715 115.810563 BFGS: 51 14:57:59 -161.018132 120.093800 BFGS: 52 14:57:59 -162.298828 123.512591 BFGS: 53 14:57:59 -163.551835 124.448192 BFGS: 54 14:57:59 -164.809661 127.983368 BFGS: 55 14:57:59 -166.095089 127.108285 BFGS: 56 14:58:00 -167.416701 127.434944 BFGS: 57 14:58:00 -168.793118 126.294254 BFGS: 58 14:58:00 -170.187983 124.480637 BFGS: 59 14:58:00 -171.587482 121.696272 BFGS: 60 14:58:00 -172.881129 117.677625 BFGS: 61 14:58:00 -174.110214 113.752239 BFGS: 62 14:58:00 -175.334443 108.354163 BFGS: 63 14:58:00 -176.519004 104.286886 BFGS: 64 14:58:00 -177.783657 98.641714 BFGS: 65 14:58:00 -179.062467 93.237927 BFGS: 66 14:58:00 -180.412201 87.396832 BFGS: 67 14:58:00 -181.800508 82.689244 BFGS: 68 14:58:00 -183.211441 79.184240 BFGS: 69 14:58:00 -184.599668 75.249922 BFGS: 70 14:58:00 -186.045005 71.287123 BFGS: 71 14:58:00 -187.477486 68.212584 BFGS: 72 14:58:00 -188.961079 64.318050 BFGS: 73 14:58:00 -190.454198 61.175576 BFGS: 74 14:58:00 -191.965842 58.115687 BFGS: 75 14:58:00 -193.485134 55.133339 BFGS: 76 14:58:00 -195.000466 56.237061 BFGS: 77 14:58:00 -196.518537 59.274194 BFGS: 78 14:58:01 -198.021130 61.591297 BFGS: 79 14:58:01 -199.527217 64.864052 BFGS: 80 14:58:01 -201.018760 67.142571 BFGS: 81 14:58:01 -202.510665 69.873906 BFGS: 82 14:58:01 -204.003998 72.286720 BFGS: 83 14:58:01 -205.498607 74.617498 BFGS: 84 14:58:01 -207.003389 77.007915 BFGS: 85 14:58:01 -208.510205 79.332610 BFGS: 86 14:58:01 -210.032979 81.714821 BFGS: 87 14:58:01 -211.569982 84.101379 BFGS: 88 14:58:01 -213.140134 86.476840 BFGS: 89 14:58:01 -214.733356 89.271485 BFGS: 90 14:58:01 -216.388386 91.427614 BFGS: 91 14:58:01 -218.067047 95.267247 BFGS: 92 14:58:01 -219.858260 96.813100 BFGS: 93 14:58:01 -221.680056 101.855736 BFGS: 94 14:58:02 -223.671529 102.590387 BFGS: 95 14:58:02 -225.750423 107.096878 BFGS: 96 14:58:02 -228.106918 105.549070 BFGS: 97 14:58:02 -230.574067 106.454948 BFGS: 98 14:58:02 -233.192039 103.328198 BFGS: 99 14:58:02 -235.872808 102.169662 BFGS: 100 14:58:02 -238.690886 99.202889 BFGS: 101 14:58:02 -241.511767 97.346462 BFGS: 102 14:58:02 -244.391275 94.432267 BFGS: 103 14:58:02 -247.195699 91.918101 BFGS: 104 14:58:02 -249.998676 88.717076 BFGS: 105 14:58:02 -252.646456 84.768531 BFGS: 106 14:58:02 -255.228013 80.485865 BFGS: 107 14:58:02 -257.520821 74.423934 BFGS: 108 14:58:02 -259.701064 68.719928 BFGS: 109 14:58:02 -261.565684 61.622184 BFGS: 110 14:58:02 -263.372590 56.465842 BFGS: 111 14:58:02 -265.010289 51.916426 BFGS: 112 14:58:03 -266.618551 48.783444 BFGS: 113 14:58:03 -268.070731 46.728359 BFGS: 114 14:58:03 -269.542319 44.632431 BFGS: 115 14:58:03 -270.899733 43.483761 BFGS: 116 14:58:03 -272.268016 42.321452 BFGS: 117 14:58:03 -273.604510 41.626175 BFGS: 118 14:58:03 -274.960335 40.862232 BFGS: 119 14:58:03 -276.301564 40.445263 BFGS: 120 14:58:03 -277.675312 39.763112 BFGS: 121 14:58:03 -279.038041 39.436431 BFGS: 122 14:58:03 -280.452271 38.567653 BFGS: 123 14:58:03 -281.860263 38.162677 BFGS: 124 14:58:03 -283.344267 37.258038 BFGS: 125 14:58:03 -284.804322 36.755109 BFGS: 126 14:58:03 -286.253649 36.934819 BFGS: 127 14:58:04 -287.708628 36.618092 BFGS: 128 14:58:04 -289.140540 36.706459 BFGS: 129 14:58:04 -290.592571 36.520826 BFGS: 130 14:58:04 -292.004331 36.517402 BFGS: 131 14:58:04 -293.377136 36.016582 BFGS: 132 14:58:04 -294.727643 35.688783 BFGS: 133 14:58:04 -296.071018 34.417164 BFGS: 134 14:58:04 -297.411073 33.500201 BFGS: 135 14:58:04 -298.723212 31.313285 BFGS: 136 14:58:04 -300.011235 30.046631 BFGS: 137 14:58:04 -301.355371 27.719043 BFGS: 138 14:58:04 -302.756539 26.392441 BFGS: 139 14:58:04 -304.249561 26.037687 BFGS: 140 14:58:04 -305.833251 25.497810 BFGS: 141 14:58:04 -307.507804 25.673899 BFGS: 142 14:58:04 -309.236797 24.370163 BFGS: 143 14:58:04 -310.880416 24.200800 BFGS: 144 14:58:05 -312.522147 21.756569 BFGS: 145 14:58:05 -314.107617 25.613962 BFGS: 146 14:58:05 -315.716350 31.591401 BFGS: 147 14:58:05 -317.342246 33.347250 BFGS: 148 14:58:05 -318.827318 36.412454 BFGS: 149 14:58:05 -320.265338 32.962503 BFGS: 150 14:58:05 -321.432512 32.068637 BFGS: 151 14:58:05 -322.434744 28.494961 BFGS: 152 14:58:05 -323.224433 23.816042 BFGS: 153 14:58:05 -323.883186 23.890055 BFGS: 154 14:58:05 -324.457225 24.262566 BFGS: 155 14:58:05 -325.014397 24.263397 BFGS: 156 14:58:06 -325.584391 23.394790 BFGS: 157 14:58:06 -326.174859 22.764245 BFGS: 158 14:58:06 -326.755379 21.611988 BFGS: 159 14:58:06 -327.349705 21.350603 BFGS: 160 14:58:06 -327.960996 21.911740 BFGS: 161 14:58:06 -328.599559 22.203961 BFGS: 162 14:58:06 -329.263793 22.341196 BFGS: 163 14:58:06 -329.960104 22.124984 BFGS: 164 14:58:06 -330.701077 21.785841 BFGS: 165 14:58:06 -331.513057 20.913424 BFGS: 166 14:58:07 -332.429066 20.935157 BFGS: 167 14:58:07 -333.366721 20.495253 BFGS: 168 14:58:07 -334.399291 21.936054 BFGS: 169 14:58:07 -335.462942 22.738172 BFGS: 170 14:58:07 -336.556815 22.896905 BFGS: 171 14:58:07 -337.538502 22.479995 BFGS: 172 14:58:07 -338.598851 22.235098 BFGS: 173 14:58:07 -339.494235 21.567410 BFGS: 174 14:58:08 -340.452549 21.994743 BFGS: 175 14:58:08 -341.325250 21.680113 BFGS: 176 14:58:08 -342.117838 21.427616 BFGS: 177 14:58:08 -342.870909 21.798648 BFGS: 178 14:58:08 -343.601709 21.404611 BFGS: 179 14:58:08 -344.497609 22.015028 BFGS: 180 14:58:08 -345.515355 22.871799 BFGS: 181 14:58:08 -346.730334 23.400510 BFGS: 182 14:58:09 -347.768342 22.675634 BFGS: 183 14:58:09 -348.702074 23.578877 BFGS: 184 14:58:09 -349.495882 21.573202 BFGS: 185 14:58:09 -350.170789 25.313704 BFGS: 186 14:58:10 -350.599894 24.524303 BFGS: 187 14:58:10 -350.953656 27.890978 BFGS: 188 14:58:10 -351.203129 28.620342 BFGS: 189 14:58:11 -351.472490 29.523557 BFGS: 190 14:58:11 -351.738536 29.950579 BFGS: 191 14:58:11 -352.008703 30.136357 BFGS: 192 14:58:11 -352.280287 30.275428 BFGS: 193 14:58:12 -352.546368 30.292627 BFGS: 194 14:58:12 -352.811096 30.306497 BFGS: 195 14:58:13 -353.069073 30.258564 BFGS: 196 14:58:13 -353.323874 30.198629 BFGS: 197 14:58:13 -353.571854 30.098480 BFGS: 198 14:58:13 -353.816036 29.977039 BFGS: 199 14:58:14 -354.053727 29.825669 BFGS: 200 14:58:14 -354.286954 29.653500 BFGS: 201 14:58:14 -354.514232 29.457772 BFGS: 202 14:58:15 -354.736900 29.237670 BFGS: 203 14:58:15 -354.953947 28.992651 BFGS: 204 14:58:15 -355.165745 28.722862 BFGS: 205 14:58:16 -355.371811 28.438423 BFGS: 206 14:58:16 -355.572470 28.127477 BFGS: 207 14:58:16 -355.767493 27.801120 BFGS: 208 14:58:16 -355.956842 27.450152 BFGS: 209 14:58:16 -356.140529 27.089869 BFGS: 210 14:58:16 -356.318316 26.709548 BFGS: 211 14:58:17 -356.490458 26.315550 BFGS: 212 14:58:17 -356.657236 25.902042 BFGS: 213 14:58:17 -356.818679 25.471556 BFGS: 214 14:58:18 -356.974885 25.025573 BFGS: 215 14:58:18 -357.126372 24.567030 BFGS: 216 14:58:18 -357.273461 24.097369 BFGS: 217 14:58:18 -357.416711 23.618589 BFGS: 218 14:58:19 -357.556324 23.122402 BFGS: 219 14:58:19 -357.692640 22.620921 BFGS: 220 14:58:19 -357.826624 22.100734 BFGS: 221 14:58:20 -357.958341 21.578420 BFGS: 222 14:58:20 -358.088049 21.039214 BFGS: 223 14:58:20 -358.215488 20.511254 BFGS: 224 14:58:20 -358.341273 19.961415 BFGS: 225 14:58:21 -358.464614 19.432607 BFGS: 226 14:58:21 -358.586088 18.879798 BFGS: 227 14:58:21 -358.705207 18.358769 BFGS: 228 14:58:22 -358.822044 17.815999 BFGS: 229 14:58:22 -358.936640 17.311952 BFGS: 230 14:58:22 -359.049853 16.768477 BFGS: 231 14:58:22 -359.160688 16.290825 BFGS: 232 14:58:23 -359.271193 15.755292 BFGS: 233 14:58:23 -359.380172 15.305508 BFGS: 234 14:58:23 -359.489230 14.781156 BFGS: 235 14:58:23 -359.597325 14.357448 BFGS: 236 14:58:24 -359.706004 13.858360 BFGS: 237 14:58:24 -359.814063 13.449543 BFGS: 238 14:58:24 -359.922621 12.982136 BFGS: 239 14:58:24 -360.030661 12.598020 BFGS: 240 14:58:24 -360.139235 12.157384 BFGS: 241 14:58:25 -360.247018 11.958455 BFGS: 242 14:58:25 -360.355201 11.867581 BFGS: 243 14:58:25 -360.461632 11.745771 BFGS: 244 14:58:26 -360.567579 11.636589 BFGS: 245 14:58:26 -360.673140 11.482811 BFGS: 246 14:58:26 -360.777450 11.338287 BFGS: 247 14:58:27 -360.881070 11.145371 BFGS: 248 14:58:27 -360.984875 10.961882 BFGS: 249 14:58:27 -361.089006 10.731007 BFGS: 250 14:58:28 -361.195144 10.659334 BFGS: 251 14:58:28 -361.305557 10.488490 BFGS: 252 14:58:28 -361.421268 10.324923 BFGS: 253 14:58:29 -361.546595 10.051321 BFGS: 254 14:58:29 -361.680398 10.198534 BFGS: 255 14:58:30 -361.829726 10.314941 BFGS: 256 14:58:30 -361.987626 10.547841 BFGS: 257 14:58:30 -362.166661 10.325191 BFGS: 258 14:58:31 -362.346276 10.585039 BFGS: 259 14:58:31 -362.542740 10.095840 BFGS: 260 14:58:31 -362.741741 10.126655 BFGS: 261 14:58:31 -362.951023 9.568568 BFGS: 262 14:58:31 -363.164905 9.276663 BFGS: 263 14:58:32 -363.378461 8.558800 BFGS: 264 14:58:32 -363.593862 7.917474 BFGS: 265 14:58:32 -363.795644 6.913795 BFGS: 266 14:58:32 -363.992513 6.273098 BFGS: 267 14:58:32 -364.157954 5.966472 BFGS: 268 14:58:32 -364.313559 5.848385 BFGS: 269 14:58:32 -364.426219 5.675753 BFGS: 270 14:58:32 -364.624186 7.385239 BFGS: 271 14:58:32 -364.865162 7.146549 BFGS: 272 14:58:32 -365.052877 7.059596 BFGS: 273 14:58:32 -365.226735 7.210267 BFGS: 274 14:58:32 -365.384589 7.233281 BFGS: 275 14:58:33 -365.524939 7.149449 BFGS: 276 14:58:33 -365.656881 6.600419 BFGS: 277 14:58:33 -365.777195 5.987490 BFGS: 278 14:58:33 -365.890562 5.085383 BFGS: 279 14:58:33 -365.991971 5.043447 BFGS: 280 14:58:34 -366.082859 5.248685 BFGS: 281 14:58:34 -366.158992 5.437492 BFGS: 282 14:58:34 -366.227543 5.559145 BFGS: 283 14:58:35 -366.286143 5.644606 BFGS: 284 14:58:35 -366.341243 5.549418 BFGS: 285 14:58:35 -366.391096 5.394492 BFGS: 286 14:58:36 -366.441437 4.890245 BFGS: 287 14:58:36 -366.489158 4.339285 BFGS: 288 14:58:36 -366.538558 3.771844 BFGS: 289 14:58:37 -366.575520 3.486496 BFGS: 290 14:58:37 -366.595535 3.411191 BFGS: 291 14:58:37 -366.611816 2.931857 BFGS: 292 14:58:37 -366.622188 2.495997 BFGS: 293 14:58:38 -366.631934 2.191471 BFGS: 294 14:58:38 -366.643783 2.032784 BFGS: 295 14:58:39 -366.653948 2.236936 BFGS: 296 14:58:39 -366.661560 2.093369 BFGS: 297 14:58:39 -366.670141 1.892496 BFGS: 298 14:58:40 -366.680805 1.684129 BFGS: 299 14:58:40 -366.692293 1.612329 BFGS: 300 14:58:40 -366.701307 1.384973 BFGS: 301 14:58:41 -366.707798 1.220051 BFGS: 302 14:58:41 -366.712682 1.152899 BFGS: 303 14:58:41 -366.716082 1.347132 BFGS: 304 14:58:41 -366.718385 1.503994 BFGS: 305 14:58:41 -366.720220 1.617553 BFGS: 306 14:58:42 -366.722257 1.660679 BFGS: 307 14:58:42 -366.724978 1.614062 BFGS: 308 14:58:42 -366.729330 1.491967 BFGS: 309 14:58:42 -366.735986 1.161193 BFGS: 310 14:58:43 -366.742566 0.984112 BFGS: 311 14:58:43 -366.751189 1.073412 BFGS: 312 14:58:43 -366.755352 0.828527 BFGS: 313 14:58:44 -366.758793 0.640686 BFGS: 314 14:58:44 -366.761055 0.636150 BFGS: 315 14:58:44 -366.762746 0.618738 BFGS: 316 14:58:44 -366.763790 0.618899 BFGS: 317 14:58:45 -366.764510 0.584743 BFGS: 318 14:58:45 -366.765206 0.533100 BFGS: 319 14:58:45 -366.766208 0.449729 BFGS: 320 14:58:46 -366.767541 0.425002 BFGS: 321 14:58:46 -366.768940 0.455535 BFGS: 322 14:58:46 -366.769959 0.527648 BFGS: 323 14:58:46 -366.770557 0.510316 BFGS: 324 14:58:47 -366.770890 0.484204 BFGS: 325 14:58:47 -366.771215 0.523354 BFGS: 326 14:58:47 -366.771427 0.507654 BFGS: 327 14:58:47 -366.771615 0.558353 BFGS: 328 14:58:47 -366.771800 0.565474 BFGS: 329 14:58:48 -366.772023 0.531274 BFGS: 330 14:58:48 -366.772288 0.542035 BFGS: 331 14:58:48 -366.772577 0.484049 BFGS: 332 14:58:48 -366.772787 0.396964 BFGS: 333 14:58:48 -366.772929 0.313771 BFGS: 334 14:58:49 -366.773022 0.307439 BFGS: 335 14:58:49 -366.773136 0.306666 BFGS: 336 14:58:49 -366.773365 0.372590 BFGS: 337 14:58:49 -366.773716 0.445612 BFGS: 338 14:58:49 -366.774165 0.428256 BFGS: 339 14:58:49 -366.774525 0.288237 BFGS: 340 14:58:49 -366.774744 0.161045 BFGS: 341 14:58:50 -366.774899 0.147605 BFGS: 342 14:58:50 -366.775043 0.123945 BFGS: 343 14:58:50 -366.775133 0.069830 BFGS: 344 14:58:50 -366.775171 0.070912 BFGS: 345 14:58:50 -366.775178 0.073478 BFGS: 346 14:58:51 -366.775183 0.075290 BFGS: 347 14:58:51 -366.775187 0.078606 BFGS: 348 14:58:51 -366.775192 0.080996 BFGS: 349 14:58:51 -366.775199 0.079471 BFGS: 350 14:58:51 -366.775210 0.074675 BFGS: 351 14:58:52 -366.775224 0.057693 BFGS: 352 14:58:52 -366.775253 0.041053 BFGS: 353 14:58:52 -366.775263 0.023546 BFGS: 354 14:58:52 -366.775266 0.007601 BFGS: 355 14:58:53 -366.775267 0.004130 BFGS: 356 14:58:53 -366.775267 0.002167 BFGS: 357 14:58:53 -366.775267 0.000568 BFGS: 358 14:58:53 -366.775267 0.000237 BFGS: 359 14:58:53 -366.775267 0.000169 BFGS: 360 14:58:53 -366.775267 0.000061 BFGS: 361 14:58:53 -366.775267 0.000018 BFGS: 362 14:58:54 -366.775267 0.000004 BFGS: 363 14:58:54 -366.775267 0.000001 BFGS: 364 14:58:54 -366.775267 0.000001 BFGS: 365 14:58:54 -366.775267 0.000000 BFGS: 366 14:58:54 -366.775267 0.000000 BFGS: 367 14:58:54 -366.775267 0.000000 BFGS: 368 14:58:54 -366.775267 0.000000 BFGS: 369 14:58:55 -366.775267 0.000000 BFGS: 370 14:58:55 -366.775267 0.000000 BFGS: 371 14:58:55 -366.775267 0.000000 BFGS: 372 14:58:55 -366.775267 0.000000 BFGS: 373 14:58:55 -366.775267 0.000000 Minimization converged after 373 steps. Maximum force component: 9.355325019657849e-09 eV/Angstrom Maximum stress component: 2.974159719365293e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.47098714 0.68096293 0.457176 ] [0.52456919 0.56105359 0.66582648] [0.9619401 0.75674333 0.79903748] [0.6473159 0.49610202 0.35316824] [0.50463395 0.33847179 0.80213716] [0.79222641 0.56403542 0.04278105] [0.07025208 0.52721677 0.75310089] [0.92704217 0.53753464 0.52822816] [0.12154116 0.05773069 0.14946513] [0.42626362 0.03450788 0.44440394] [0.23324945 0.53972625 0.0986406 ] [0.76017884 0.04119471 0.77210485]] cellpar = Cell([[3.2522331789977623, 0.2615267249387135, 0.5669337809723385], [-3.63541538126107, 2.8717192962400198, -1.0598168113273438], [1.0145593480406239, 0.6730976381899964, 4.199587603751439]]) forces = [[ 2.97963415e-09 -9.99733952e-10 7.39118136e-09] [-4.34003208e-09 -5.76542534e-09 -4.75818869e-09] [-1.72473142e-09 9.35532502e-09 -2.51879531e-09] [ 3.84019412e-09 9.46441390e-10 4.68535104e-09] [ 3.76023018e-10 2.69971100e-09 1.97170208e-09] [-1.14039405e-09 -4.95361656e-09 -5.88546899e-09] [-3.46351507e-09 -1.03814541e-09 -4.04885057e-10] [ 4.32138719e-09 -2.54102413e-09 -8.16386117e-10] [-1.20990926e-09 -2.97085646e-09 -1.83327164e-09] [-9.47984803e-10 2.68289258e-09 -1.40906125e-09] [ 5.60348797e-10 -1.23801281e-09 2.75625950e-09] [ 7.48993097e-10 3.82246026e-09 8.21588507e-10]] stress = [ 5.30113673e-11 -1.75935956e-11 -4.35044877e-11 -7.10583809e-11 9.44744755e-11 2.97415972e-10] energy per atom = -30.56460560023318 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 14:58:57 -64.795477 22.565154 BFGS: 1 14:58:57 -70.723112 9.951587 BFGS: 2 14:58:57 -71.528670 12.427407 BFGS: 3 14:58:57 -72.333882 6.888520 BFGS: 4 14:58:57 -72.629926 6.597926 BFGS: 5 14:58:57 -72.894474 4.570804 BFGS: 6 14:58:57 -73.231589 3.365939 BFGS: 7 14:58:57 -73.476505 3.656324 BFGS: 8 14:58:57 -73.694450 3.831576 BFGS: 9 14:58:57 -73.915513 4.006534 BFGS: 10 14:58:57 -74.124885 4.181720 BFGS: 11 14:58:57 -74.443163 3.911313 BFGS: 12 14:58:57 -74.708616 3.808215 BFGS: 13 14:58:57 -74.974089 3.700889 BFGS: 14 14:58:57 -75.239637 3.595455 BFGS: 15 14:58:57 -75.506493 3.483025 BFGS: 16 14:58:57 -75.773235 3.548019 BFGS: 17 14:58:57 -76.044384 4.173272 BFGS: 18 14:58:57 -76.305198 4.968316 BFGS: 19 14:58:57 -76.573949 5.695385 BFGS: 20 14:58:57 -76.819424 6.632471 BFGS: 21 14:58:57 -77.153739 6.965197 BFGS: 22 14:58:57 -77.477794 7.334164 BFGS: 23 14:58:57 -77.806031 7.570882 BFGS: 24 14:58:57 -78.073820 7.817574 BFGS: 25 14:58:57 -78.471288 8.205559 BFGS: 26 14:58:57 -78.859812 8.500106 BFGS: 27 14:58:57 -79.245577 8.716256 BFGS: 28 14:58:57 -79.575870 9.899696 BFGS: 29 14:58:57 -80.034085 9.765698 BFGS: 30 14:58:57 -80.435143 9.462116 BFGS: 31 14:58:57 -80.833430 9.477203 BFGS: 32 14:58:57 -81.233373 9.199638 BFGS: 33 14:58:57 -81.633760 8.989348 BFGS: 34 14:58:57 -82.034099 8.546816 BFGS: 35 14:58:57 -82.434551 8.524326 BFGS: 36 14:58:57 -82.835211 8.362849 BFGS: 37 14:58:57 -83.238114 8.178110 BFGS: 38 14:58:57 -83.643557 7.977848 BFGS: 39 14:58:57 -84.056399 7.614263 BFGS: 40 14:58:57 -84.478037 7.359721 BFGS: 41 14:58:57 -84.912098 6.963143 BFGS: 42 14:58:57 -85.361570 6.636159 BFGS: 43 14:58:58 -85.825428 6.303803 BFGS: 44 14:58:58 -86.298531 6.030846 BFGS: 45 14:58:58 -86.709646 6.258337 BFGS: 46 14:58:58 -87.562926 6.209699 BFGS: 47 14:58:58 -88.663088 6.480955 BFGS: 48 14:58:58 -89.635775 6.826322 BFGS: 49 14:58:58 -90.971530 6.438346 BFGS: 50 14:58:58 -92.305858 7.644659 BFGS: 51 14:58:58 -93.342416 8.969383 BFGS: 52 14:58:58 -94.826212 10.450473 BFGS: 53 14:58:58 -96.354494 11.063613 BFGS: 54 14:58:58 -97.793726 8.341161 BFGS: 55 14:58:58 -99.379585 7.511298 BFGS: 56 14:58:59 -100.802319 9.720584 BFGS: 57 14:58:59 -102.218735 16.550702 BFGS: 58 14:58:59 -103.623640 25.121668 BFGS: 59 14:58:59 -105.050319 35.257989 BFGS: 60 14:58:59 -106.608394 44.649706 BFGS: 61 14:58:59 -108.032661 46.105169 BFGS: 62 14:58:59 -109.797501 43.229604 BFGS: 63 14:58:59 -111.615579 38.092986 BFGS: 64 14:58:59 -113.633100 33.250177 BFGS: 65 14:59:00 -115.892996 29.486500 BFGS: 66 14:59:00 -118.364536 26.665105 BFGS: 67 14:59:00 -120.881519 23.732015 BFGS: 68 14:59:00 -123.314844 20.836358 BFGS: 69 14:59:00 -125.371449 17.327642 BFGS: 70 14:59:00 -127.505321 15.044351 BFGS: 71 14:59:00 -129.376194 14.694040 BFGS: 72 14:59:00 -131.310969 15.276525 BFGS: 73 14:59:00 -133.134423 15.610092 BFGS: 74 14:59:00 -134.950695 15.568958 BFGS: 75 14:59:00 -136.742784 15.360833 BFGS: 76 14:59:00 -138.549915 15.449018 BFGS: 77 14:59:01 -140.344199 16.027316 BFGS: 78 14:59:01 -142.162410 17.350306 BFGS: 79 14:59:01 -143.941302 18.218242 BFGS: 80 14:59:01 -145.721790 18.579050 BFGS: 81 14:59:01 -147.370260 20.938221 BFGS: 82 14:59:01 -149.070780 23.446983 BFGS: 83 14:59:01 -150.518472 23.601263 BFGS: 84 14:59:01 -152.127927 24.030949 BFGS: 85 14:59:02 -153.479030 22.197122 BFGS: 86 14:59:02 -154.846900 19.700849 BFGS: 87 14:59:02 -156.108743 16.924043 BFGS: 88 14:59:02 -157.324542 17.342828 BFGS: 89 14:59:02 -158.527940 16.824365 BFGS: 90 14:59:02 -159.728250 17.072430 BFGS: 91 14:59:02 -160.926698 17.591914 BFGS: 92 14:59:02 -162.031096 19.736366 BFGS: 93 14:59:02 -163.129472 22.050089 BFGS: 94 14:59:02 -164.236812 23.029861 BFGS: 95 14:59:02 -165.438884 24.326833 BFGS: 96 14:59:03 -166.685796 24.545698 BFGS: 97 14:59:03 -167.922656 24.881548 BFGS: 98 14:59:03 -169.190773 24.807450 BFGS: 99 14:59:03 -170.473611 24.691788 BFGS: 100 14:59:03 -171.767726 24.633203 BFGS: 101 14:59:03 -173.061627 25.618813 BFGS: 102 14:59:03 -174.354990 26.449983 BFGS: 103 14:59:03 -175.636225 27.103750 BFGS: 104 14:59:03 -176.876777 27.449863 BFGS: 105 14:59:03 -178.030534 27.340824 BFGS: 106 14:59:03 -179.133168 26.689073 BFGS: 107 14:59:03 -180.221462 25.753773 BFGS: 108 14:59:04 -181.341193 24.766809 BFGS: 109 14:59:04 -182.454520 23.847936 BFGS: 110 14:59:04 -183.475005 23.159561 BFGS: 111 14:59:04 -184.958698 22.642385 BFGS: 112 14:59:04 -186.450005 22.100775 BFGS: 113 14:59:04 -187.961268 21.537386 BFGS: 114 14:59:04 -189.521568 21.111909 BFGS: 115 14:59:04 -191.162360 20.414855 BFGS: 116 14:59:04 -192.817147 20.115323 BFGS: 117 14:59:04 -194.255854 19.921303 BFGS: 118 14:59:04 -196.116035 18.234571 BFGS: 119 14:59:04 -197.946603 16.553738 BFGS: 120 14:59:04 -199.745724 16.468227 BFGS: 121 14:59:05 -201.542143 16.356671 BFGS: 122 14:59:05 -203.359769 16.150877 BFGS: 123 14:59:05 -205.208183 16.014816 BFGS: 124 14:59:05 -207.098613 18.189720 BFGS: 125 14:59:05 -209.026136 20.415244 BFGS: 126 14:59:05 -210.682586 22.223483 BFGS: 127 14:59:05 -212.210884 23.822570 BFGS: 128 14:59:05 -213.671750 25.203332 BFGS: 129 14:59:06 -215.107004 26.534123 BFGS: 130 14:59:06 -216.527745 27.698856 BFGS: 131 14:59:06 -217.942923 28.902724 BFGS: 132 14:59:06 -219.346307 29.829604 BFGS: 133 14:59:06 -220.744515 30.932429 BFGS: 134 14:59:06 -222.129743 31.753751 BFGS: 135 14:59:06 -223.510816 32.731666 BFGS: 136 14:59:07 -224.893416 33.568836 BFGS: 137 14:59:07 -226.283189 34.470707 BFGS: 138 14:59:07 -227.684666 35.382948 BFGS: 139 14:59:07 -229.108371 36.905667 BFGS: 140 14:59:07 -230.543243 38.646941 BFGS: 141 14:59:07 -232.015232 41.005508 BFGS: 142 14:59:07 -233.500779 42.766393 BFGS: 143 14:59:07 -235.032597 44.794895 BFGS: 144 14:59:07 -236.586607 46.649133 BFGS: 145 14:59:07 -238.200989 48.023639 BFGS: 146 14:59:07 -239.826649 49.915926 BFGS: 147 14:59:08 -241.520222 50.293563 BFGS: 148 14:59:08 -243.198288 53.318457 BFGS: 149 14:59:08 -244.919113 57.683087 BFGS: 150 14:59:08 -246.599032 62.577859 BFGS: 151 14:59:08 -248.277925 67.217978 BFGS: 152 14:59:08 -249.882905 72.152179 BFGS: 153 14:59:08 -251.460409 76.909549 BFGS: 154 14:59:08 -252.948028 80.615743 BFGS: 155 14:59:08 -254.403951 86.288864 BFGS: 156 14:59:08 -255.812306 87.196160 BFGS: 157 14:59:08 -257.216601 92.007638 BFGS: 158 14:59:09 -258.633182 92.959673 BFGS: 159 14:59:09 -260.085098 94.434395 BFGS: 160 14:59:09 -261.522229 94.593038 BFGS: 161 14:59:09 -263.011219 94.266808 BFGS: 162 14:59:09 -264.516539 93.039401 BFGS: 163 14:59:09 -266.041460 91.441327 BFGS: 164 14:59:09 -267.504379 88.981406 BFGS: 165 14:59:09 -268.988933 86.674902 BFGS: 166 14:59:10 -270.491076 83.680093 BFGS: 167 14:59:10 -272.059339 81.016179 BFGS: 168 14:59:10 -273.787075 77.385021 BFGS: 169 14:59:10 -275.414682 74.756885 BFGS: 170 14:59:10 -277.339597 71.160933 BFGS: 171 14:59:10 -279.325509 67.854006 BFGS: 172 14:59:11 -281.584513 64.056724 BFGS: 173 14:59:11 -284.242962 60.121906 BFGS: 174 14:59:11 -287.157041 55.042609 BFGS: 175 14:59:11 -290.226914 50.778090 BFGS: 176 14:59:11 -292.606703 45.860198 BFGS: 177 14:59:11 -294.685402 42.326025 BFGS: 178 14:59:11 -296.509910 38.600143 BFGS: 179 14:59:12 -298.119189 35.546832 BFGS: 180 14:59:12 -299.722938 32.747026 BFGS: 181 14:59:12 -301.250506 30.088432 BFGS: 182 14:59:12 -302.874155 28.006927 BFGS: 183 14:59:12 -304.438897 25.982598 BFGS: 184 14:59:12 -305.934958 24.637866 BFGS: 185 14:59:12 -307.382488 23.289681 BFGS: 186 14:59:12 -308.839735 22.193587 BFGS: 187 14:59:12 -310.307063 21.010191 BFGS: 188 14:59:12 -311.793809 19.858057 BFGS: 189 14:59:12 -313.276087 18.547365 BFGS: 190 14:59:12 -314.722152 17.977336 BFGS: 191 14:59:13 -316.081964 17.481965 BFGS: 192 14:59:13 -317.325460 16.764614 BFGS: 193 14:59:13 -318.475172 15.724709 BFGS: 194 14:59:13 -319.579714 15.407230 BFGS: 195 14:59:13 -320.670463 15.495990 BFGS: 196 14:59:13 -321.759046 15.075716 BFGS: 197 14:59:13 -322.867987 15.590813 BFGS: 198 14:59:13 -323.993602 19.335606 BFGS: 199 14:59:13 -325.020755 22.607387 BFGS: 200 14:59:13 -325.999715 25.292209 BFGS: 201 14:59:14 -326.942526 27.199262 BFGS: 202 14:59:14 -327.860202 28.283784 BFGS: 203 14:59:14 -328.864027 28.102367 BFGS: 204 14:59:14 -330.012304 27.036677 BFGS: 205 14:59:14 -331.076085 25.716407 BFGS: 206 14:59:14 -332.105774 24.414472 BFGS: 207 14:59:14 -333.075547 22.953112 BFGS: 208 14:59:14 -333.975240 21.536954 BFGS: 209 14:59:14 -334.783665 19.798450 BFGS: 210 14:59:14 -335.507276 17.781581 BFGS: 211 14:59:14 -336.154481 14.848623 BFGS: 212 14:59:14 -336.645841 14.420546 BFGS: 213 14:59:14 -337.171895 14.336881 BFGS: 214 14:59:14 -337.639610 13.919541 BFGS: 215 14:59:15 -338.061901 14.227918 BFGS: 216 14:59:15 -338.443169 14.582645 BFGS: 217 14:59:15 -338.780236 14.335091 BFGS: 218 14:59:15 -339.091931 14.039334 BFGS: 219 14:59:15 -339.389153 13.643256 BFGS: 220 14:59:15 -339.681112 13.377813 BFGS: 221 14:59:15 -339.970232 13.132552 BFGS: 222 14:59:15 -340.259615 12.976234 BFGS: 223 14:59:15 -340.550803 12.850506 BFGS: 224 14:59:15 -340.845265 12.761449 BFGS: 225 14:59:15 -341.144904 12.681190 BFGS: 226 14:59:16 -341.447733 12.608027 BFGS: 227 14:59:16 -341.755856 12.522571 BFGS: 228 14:59:16 -342.069536 12.423928 BFGS: 229 14:59:16 -342.390742 12.305588 BFGS: 230 14:59:16 -342.724682 12.165151 BFGS: 231 14:59:16 -343.082226 11.993869 BFGS: 232 14:59:17 -343.462116 11.711788 BFGS: 233 14:59:17 -343.904734 11.123520 BFGS: 234 14:59:17 -344.289690 10.730717 BFGS: 235 14:59:17 -344.644368 10.205689 BFGS: 236 14:59:17 -344.979379 9.944194 BFGS: 237 14:59:17 -345.297722 10.209287 BFGS: 238 14:59:17 -345.600437 10.409755 BFGS: 239 14:59:17 -345.881775 10.558126 BFGS: 240 14:59:17 -346.149490 10.632118 BFGS: 241 14:59:18 -346.409574 10.656670 BFGS: 242 14:59:18 -346.666533 10.615838 BFGS: 243 14:59:18 -346.923163 10.539874 BFGS: 244 14:59:18 -347.179853 10.402094 BFGS: 245 14:59:18 -347.438269 10.238251 BFGS: 246 14:59:18 -347.697538 10.023978 BFGS: 247 14:59:18 -347.959035 9.777089 BFGS: 248 14:59:19 -348.221605 9.493715 BFGS: 249 14:59:19 -348.485161 9.176874 BFGS: 250 14:59:19 -348.749056 8.886883 BFGS: 251 14:59:19 -349.010526 8.637992 BFGS: 252 14:59:19 -349.271556 8.595691 BFGS: 253 14:59:19 -349.528348 8.846974 BFGS: 254 14:59:19 -349.783430 9.214574 BFGS: 255 14:59:19 -350.034643 9.470920 BFGS: 256 14:59:19 -350.283996 9.812671 BFGS: 257 14:59:19 -350.530512 10.088868 BFGS: 258 14:59:20 -350.775023 10.414533 BFGS: 259 14:59:20 -351.017377 10.689044 BFGS: 260 14:59:20 -351.258531 10.995657 BFGS: 261 14:59:20 -351.498391 11.259766 BFGS: 262 14:59:20 -351.737387 11.558910 BFGS: 263 14:59:20 -351.976270 11.792939 BFGS: 264 14:59:20 -352.214566 12.064200 BFGS: 265 14:59:20 -352.453329 12.249999 BFGS: 266 14:59:20 -352.692084 12.484574 BFGS: 267 14:59:20 -352.930653 12.594001 BFGS: 268 14:59:20 -353.169523 12.777427 BFGS: 269 14:59:21 -353.407851 12.777811 BFGS: 270 14:59:21 -353.645775 12.881937 BFGS: 271 14:59:21 -353.882294 12.740795 BFGS: 272 14:59:21 -354.117852 12.719978 BFGS: 273 14:59:21 -354.350063 12.418338 BFGS: 274 14:59:21 -354.580686 12.230586 BFGS: 275 14:59:21 -354.806640 11.753966 BFGS: 276 14:59:21 -355.028376 11.377630 BFGS: 277 14:59:21 -355.245275 10.706833 BFGS: 278 14:59:21 -355.456340 10.135361 BFGS: 279 14:59:22 -355.660710 9.273360 BFGS: 280 14:59:22 -355.857798 8.540798 BFGS: 281 14:59:22 -356.047155 7.500286 BFGS: 282 14:59:22 -356.227620 6.689694 BFGS: 283 14:59:22 -356.400619 6.480928 BFGS: 284 14:59:22 -356.563988 6.387781 BFGS: 285 14:59:22 -356.719714 6.745923 BFGS: 286 14:59:22 -356.857232 7.050961 BFGS: 287 14:59:22 -356.990805 7.439959 BFGS: 288 14:59:23 -357.110103 7.537276 BFGS: 289 14:59:23 -357.233059 7.704524 BFGS: 290 14:59:23 -357.346814 7.516072 BFGS: 291 14:59:23 -357.472613 7.258005 BFGS: 292 14:59:23 -357.601484 6.514648 BFGS: 293 14:59:23 -357.740144 6.077590 BFGS: 294 14:59:23 -357.862239 5.815728 BFGS: 295 14:59:23 -357.969978 5.559438 BFGS: 296 14:59:23 -358.073179 5.437839 BFGS: 297 14:59:24 -358.184731 5.105453 BFGS: 298 14:59:24 -358.274228 4.591724 BFGS: 299 14:59:24 -358.351256 4.741292 BFGS: 300 14:59:24 -358.423054 5.860033 BFGS: 301 14:59:24 -358.487152 6.350165 BFGS: 302 14:59:24 -358.550611 6.735611 BFGS: 303 14:59:25 -358.602180 6.292081 BFGS: 304 14:59:25 -358.651143 5.539345 BFGS: 305 14:59:25 -358.706528 5.232382 BFGS: 306 14:59:25 -358.770203 4.621220 BFGS: 307 14:59:25 -358.834851 4.188640 BFGS: 308 14:59:25 -358.895830 3.636861 BFGS: 309 14:59:26 -358.950239 3.032968 BFGS: 310 14:59:26 -358.997391 2.500910 BFGS: 311 14:59:26 -359.039965 2.047416 BFGS: 312 14:59:26 -359.076203 2.243594 BFGS: 313 14:59:26 -359.110558 2.734538 BFGS: 314 14:59:26 -359.137129 3.344457 BFGS: 315 14:59:27 -359.160818 4.167649 BFGS: 316 14:59:27 -359.180218 4.836746 BFGS: 317 14:59:27 -359.211075 5.457460 BFGS: 318 14:59:27 -359.244252 6.274837 BFGS: 319 14:59:27 -359.283129 6.979357 BFGS: 320 14:59:27 -359.326547 7.762105 BFGS: 321 14:59:27 -359.375270 8.499223 BFGS: 322 14:59:27 -359.425154 9.103531 BFGS: 323 14:59:27 -359.479059 9.647919 BFGS: 324 14:59:27 -359.535801 10.113842 BFGS: 325 14:59:28 -359.596111 10.546068 BFGS: 326 14:59:28 -359.659109 10.929135 BFGS: 327 14:59:28 -359.725570 11.283511 BFGS: 328 14:59:28 -359.794606 11.603658 BFGS: 329 14:59:28 -359.867037 11.894901 BFGS: 330 14:59:28 -359.942052 12.158643 BFGS: 331 14:59:28 -360.019832 12.412954 BFGS: 332 14:59:28 -360.100602 12.637652 BFGS: 333 14:59:28 -360.184097 12.853549 BFGS: 334 14:59:28 -360.270904 13.043503 BFGS: 335 14:59:28 -360.360349 13.232199 BFGS: 336 14:59:28 -360.451126 13.409315 BFGS: 337 14:59:28 -360.550328 13.563324 BFGS: 338 14:59:28 -360.637538 13.793807 BFGS: 339 14:59:29 -360.749429 13.789021 BFGS: 340 14:59:29 -360.833641 14.052356 BFGS: 341 14:59:29 -360.942336 14.165198 BFGS: 342 14:59:29 -361.046251 14.361904 BFGS: 343 14:59:29 -361.159398 14.517732 BFGS: 344 14:59:29 -361.275051 14.705040 BFGS: 345 14:59:29 -361.398534 14.842791 BFGS: 346 14:59:29 -361.516788 15.003054 BFGS: 347 14:59:29 -361.650211 15.045606 BFGS: 348 14:59:30 -361.765779 15.222166 BFGS: 349 14:59:30 -361.907043 15.198202 BFGS: 350 14:59:30 -362.035375 15.285729 BFGS: 351 14:59:30 -362.180470 15.182709 BFGS: 352 14:59:30 -362.319807 15.151948 BFGS: 353 14:59:30 -362.476743 14.850664 BFGS: 354 14:59:30 -362.603166 14.799952 BFGS: 355 14:59:30 -362.768280 14.222219 BFGS: 356 14:59:30 -362.884107 14.115159 BFGS: 357 14:59:30 -363.038729 13.534708 BFGS: 358 14:59:30 -363.161685 13.180878 BFGS: 359 14:59:30 -363.301873 12.784721 BFGS: 360 14:59:30 -363.419764 13.055600 BFGS: 361 14:59:30 -363.546263 12.732192 BFGS: 362 14:59:30 -363.652148 12.640590 BFGS: 363 14:59:30 -363.766141 11.816468 BFGS: 364 14:59:31 -363.871841 10.201058 BFGS: 365 14:59:31 -363.974318 8.578257 BFGS: 366 14:59:31 -364.103542 6.868267 BFGS: 367 14:59:31 -364.288555 7.556995 BFGS: 368 14:59:31 -364.439643 7.947612 BFGS: 369 14:59:31 -364.565941 7.788293 BFGS: 370 14:59:31 -364.687624 7.568044 BFGS: 371 14:59:31 -364.789437 6.985219 BFGS: 372 14:59:31 -364.885625 6.519213 BFGS: 373 14:59:31 -364.981419 5.987699 BFGS: 374 14:59:31 -365.073622 5.530161 BFGS: 375 14:59:31 -365.164470 5.087923 BFGS: 376 14:59:31 -365.252576 4.690881 BFGS: 377 14:59:31 -365.338394 4.650383 BFGS: 378 14:59:31 -365.421724 4.859920 BFGS: 379 14:59:31 -365.502745 5.032770 BFGS: 380 14:59:31 -365.581509 5.253108 BFGS: 381 14:59:31 -365.658300 5.431660 BFGS: 382 14:59:32 -365.732870 5.644387 BFGS: 383 14:59:32 -365.805546 5.804097 BFGS: 384 14:59:32 -365.876176 5.986367 BFGS: 385 14:59:32 -365.945306 6.109946 BFGS: 386 14:59:32 -366.011909 6.237516 BFGS: 387 14:59:32 -366.077014 6.306370 BFGS: 388 14:59:32 -366.139629 6.357056 BFGS: 389 14:59:32 -366.199830 6.323429 BFGS: 390 14:59:32 -366.257370 6.242919 BFGS: 391 14:59:32 -366.312680 6.014372 BFGS: 392 14:59:32 -366.359311 5.725213 BFGS: 393 14:59:32 -366.403849 5.278008 BFGS: 394 14:59:32 -366.450374 4.791596 BFGS: 395 14:59:32 -366.503850 4.130715 BFGS: 396 14:59:32 -366.549085 3.654906 BFGS: 397 14:59:32 -366.583218 3.344284 BFGS: 398 14:59:32 -366.607892 3.072384 BFGS: 399 14:59:33 -366.622835 2.783833 BFGS: 400 14:59:33 -366.630239 2.674353 BFGS: 401 14:59:33 -366.640057 2.678346 BFGS: 402 14:59:33 -366.647677 2.642304 BFGS: 403 14:59:33 -366.654026 2.805907 BFGS: 404 14:59:33 -366.661201 2.811592 BFGS: 405 14:59:33 -366.668807 2.909443 BFGS: 406 14:59:33 -366.675419 2.924129 BFGS: 407 14:59:33 -366.680264 2.963288 BFGS: 408 14:59:33 -366.683930 2.998292 BFGS: 409 14:59:33 -366.686426 3.047721 BFGS: 410 14:59:33 -366.688654 3.059249 BFGS: 411 14:59:33 -366.691094 3.061750 BFGS: 412 14:59:33 -366.694746 3.025566 BFGS: 413 14:59:34 -366.699476 2.998230 BFGS: 414 14:59:34 -366.705549 3.085958 BFGS: 415 14:59:34 -366.712399 3.132651 BFGS: 416 14:59:34 -366.719416 3.162110 BFGS: 417 14:59:34 -366.727047 3.164206 BFGS: 418 14:59:34 -366.734623 3.153272 BFGS: 419 14:59:34 -366.742642 3.166082 BFGS: 420 14:59:34 -366.750378 3.216924 BFGS: 421 14:59:34 -366.758719 3.260019 BFGS: 422 14:59:34 -366.765996 3.311256 BFGS: 423 14:59:34 -366.774829 3.335643 BFGS: 424 14:59:35 -366.780723 3.392821 BFGS: 425 14:59:35 -366.788424 3.409071 BFGS: 426 14:59:35 -366.794140 3.442405 BFGS: 427 14:59:35 -366.800880 3.436881 BFGS: 428 14:59:35 -366.806038 3.437719 BFGS: 429 14:59:35 -366.810182 3.375065 BFGS: 430 14:59:35 -366.814026 3.372502 BFGS: 431 14:59:35 -366.817034 3.355993 BFGS: 432 14:59:35 -366.820979 3.377216 BFGS: 433 14:59:35 -366.827900 3.432148 BFGS: 434 14:59:35 -366.839147 3.537397 BFGS: 435 14:59:35 -366.847191 3.604089 BFGS: 436 14:59:35 -366.854768 3.650844 BFGS: 437 14:59:36 -366.862325 3.676892 BFGS: 438 14:59:36 -366.869948 3.683617 BFGS: 439 14:59:36 -366.877728 3.670291 BFGS: 440 14:59:36 -366.885710 3.637770 BFGS: 441 14:59:36 -366.893921 3.587234 BFGS: 442 14:59:36 -366.902394 3.518675 BFGS: 443 14:59:37 -366.911127 3.433445 BFGS: 444 14:59:37 -366.920098 3.332450 BFGS: 445 14:59:37 -366.929200 3.218559 BFGS: 446 14:59:37 -366.938590 3.086793 BFGS: 447 14:59:37 -366.947483 2.956711 BFGS: 448 14:59:37 -366.957908 2.768010 BFGS: 449 14:59:37 -366.965325 2.718819 BFGS: 450 14:59:38 -366.974002 2.703044 BFGS: 451 14:59:38 -366.982205 2.690874 BFGS: 452 14:59:38 -366.990244 2.682751 BFGS: 453 14:59:38 -366.997869 2.680218 BFGS: 454 14:59:38 -367.005070 2.682844 BFGS: 455 14:59:39 -367.011731 2.691422 BFGS: 456 14:59:39 -367.017856 2.703851 BFGS: 457 14:59:39 -367.023495 2.721747 BFGS: 458 14:59:39 -367.028754 2.738285 BFGS: 459 14:59:39 -367.033829 2.754336 BFGS: 460 14:59:39 -367.038760 2.765786 BFGS: 461 14:59:40 -367.044089 2.767648 BFGS: 462 14:59:40 -367.048854 2.770903 BFGS: 463 14:59:40 -367.055163 2.751438 BFGS: 464 14:59:40 -367.060335 2.738680 BFGS: 465 14:59:40 -367.066544 2.709804 BFGS: 466 14:59:40 -367.073237 2.664882 BFGS: 467 14:59:40 -367.080642 2.608490 BFGS: 468 14:59:41 -367.088656 2.530064 BFGS: 469 14:59:41 -367.097283 2.440528 BFGS: 470 14:59:41 -367.106432 2.327747 BFGS: 471 14:59:41 -367.115977 2.204923 BFGS: 472 14:59:41 -367.125676 2.051848 BFGS: 473 14:59:41 -367.135612 1.886953 BFGS: 474 14:59:42 -367.144792 1.700313 BFGS: 475 14:59:42 -367.154630 1.470123 BFGS: 476 14:59:42 -367.161368 1.277257 BFGS: 477 14:59:42 -367.169680 0.951717 BFGS: 478 14:59:42 -367.174100 0.734252 BFGS: 479 14:59:42 -367.177796 0.556027 BFGS: 480 14:59:43 -367.179323 0.603580 BFGS: 481 14:59:43 -367.180501 0.586215 BFGS: 482 14:59:43 -367.181505 0.455856 BFGS: 483 14:59:43 -367.181897 0.406779 BFGS: 484 14:59:43 -367.182093 0.412402 BFGS: 485 14:59:43 -367.182381 0.440490 BFGS: 486 14:59:43 -367.182919 0.474207 BFGS: 487 14:59:43 -367.183574 0.419966 BFGS: 488 14:59:43 -367.184413 0.375094 BFGS: 489 14:59:44 -367.185342 0.421727 BFGS: 490 14:59:44 -367.186672 0.456856 BFGS: 491 14:59:44 -367.188223 0.472025 BFGS: 492 14:59:44 -367.189916 0.448187 BFGS: 493 14:59:44 -367.191521 0.407116 BFGS: 494 14:59:44 -367.192966 0.362951 BFGS: 495 14:59:44 -367.194494 0.277012 BFGS: 496 14:59:44 -367.195206 0.262206 BFGS: 497 14:59:44 -367.196148 0.274469 BFGS: 498 14:59:44 -367.197212 0.290815 BFGS: 499 14:59:44 -367.197782 0.257859 BFGS: 500 14:59:45 -367.198264 0.178159 BFGS: 501 14:59:45 -367.198506 0.163200 BFGS: 502 14:59:45 -367.198790 0.131756 BFGS: 503 14:59:45 -367.199094 0.100660 BFGS: 504 14:59:45 -367.199336 0.094926 BFGS: 505 14:59:45 -367.199610 0.063873 BFGS: 506 14:59:45 -367.199771 0.131923 BFGS: 507 14:59:45 -367.199963 0.133599 BFGS: 508 14:59:45 -367.200098 0.181837 BFGS: 509 14:59:45 -367.200463 0.189813 BFGS: 510 14:59:45 -367.200983 0.206612 BFGS: 511 14:59:46 -367.201843 0.163941 BFGS: 512 14:59:46 -367.202260 0.309679 BFGS: 513 14:59:46 -367.202976 0.375926 BFGS: 514 14:59:46 -367.203957 0.376239 BFGS: 515 14:59:46 -367.205130 0.359063 BFGS: 516 14:59:46 -367.205752 0.418994 BFGS: 517 14:59:46 -367.206647 0.440668 BFGS: 518 14:59:46 -367.207228 0.458567 BFGS: 519 14:59:46 -367.208339 0.391669 BFGS: 520 14:59:46 -367.209789 0.303364 BFGS: 521 14:59:46 -367.210833 0.231295 BFGS: 522 14:59:47 -367.211429 0.318283 BFGS: 523 14:59:47 -367.212480 0.192365 BFGS: 524 14:59:47 -367.213117 0.210826 BFGS: 525 14:59:47 -367.213860 0.156333 BFGS: 526 14:59:47 -367.214288 0.134720 BFGS: 527 14:59:47 -367.214543 0.136524 BFGS: 528 14:59:47 -367.214761 0.070417 BFGS: 529 14:59:47 -367.214832 0.041909 BFGS: 530 14:59:47 -367.214868 0.019653 BFGS: 531 14:59:47 -367.214877 0.017588 BFGS: 532 14:59:47 -367.214881 0.009936 BFGS: 533 14:59:47 -367.214882 0.005531 BFGS: 534 14:59:48 -367.214883 0.003559 BFGS: 535 14:59:48 -367.214883 0.002372 BFGS: 536 14:59:48 -367.214883 0.000990 BFGS: 537 14:59:48 -367.214883 0.000494 BFGS: 538 14:59:48 -367.214883 0.000187 BFGS: 539 14:59:48 -367.214883 0.000107 BFGS: 540 14:59:48 -367.214883 0.000043 BFGS: 541 14:59:49 -367.214883 0.000021 BFGS: 542 14:59:49 -367.214883 0.000010 BFGS: 543 14:59:49 -367.214883 0.000006 BFGS: 544 14:59:49 -367.214883 0.000003 BFGS: 545 14:59:49 -367.214883 0.000001 BFGS: 546 14:59:49 -367.214883 0.000000 BFGS: 547 14:59:49 -367.214883 0.000000 BFGS: 548 14:59:49 -367.214883 0.000000 BFGS: 549 14:59:49 -367.214883 0.000000 BFGS: 550 14:59:49 -367.214883 0.000000 BFGS: 551 14:59:50 -367.214883 0.000000 BFGS: 552 14:59:50 -367.214883 0.000000 BFGS: 553 14:59:50 -367.214883 0.000000 BFGS: 554 14:59:50 -367.214883 0.000000 BFGS: 555 14:59:50 -367.214883 0.000000 BFGS: 556 14:59:50 -367.214883 0.000000 Minimization converged after 556 steps. Maximum force component: 9.514936120605258e-09 eV/Angstrom Maximum stress component: 5.047905671286918e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.92369494 0.10652074 0.18115866] [0.94728701 0.83775071 0.46767591] [0.26313345 0.01704172 0.2921982 ] [0.85691248 0.28952319 0.86275627] [0.56173724 0.21371286 0.11034717] [0.62078862 0.98699945 0.40514824] [0.0941528 0.53941994 0.64969573] [0.97381478 0.21218639 0.50931408] [0.26530174 0.0216679 0.7845689 ] [0.72480349 0.76752287 0.95352603] [0.58514908 0.48460425 0.50317768] [0.18322435 0.52304997 0.14233313]] cellpar = Cell([[2.598324577632125, -1.9260544003760365, 1.4793110018123894], [2.0637443097268315, 2.6394648996597287, -0.21943281119475178], [-0.4925422394077437, 0.8398809675994571, 3.364725896382032]]) forces = [[ 2.86055392e-09 -3.14536785e-09 2.97272248e-09] [ 5.03069094e-09 7.57105995e-09 8.75923008e-10] [ 5.27167370e-09 -2.75022582e-09 -2.51846490e-09] [-5.48538834e-09 3.31386183e-10 -4.44154860e-09] [-6.96924207e-09 -6.14864754e-09 3.10385272e-09] [ 2.43447885e-09 2.67308825e-09 -4.28345404e-09] [-3.03125525e-09 2.59836174e-09 -4.98382208e-11] [-1.89890636e-09 -6.85418197e-09 3.48419368e-09] [-3.76375814e-10 8.68824315e-10 2.15578159e-09] [ 3.68353771e-09 9.51493612e-09 3.25973891e-09] [-1.18307742e-10 -6.11229109e-09 1.29109873e-09] [-1.40142980e-09 1.45310625e-09 -5.85002160e-09]] stress = [-5.43672404e-11 1.16090691e-10 -3.02675364e-10 5.09798354e-11 -1.32594304e-10 5.04790567e-10] energy per atom = -30.60124025675913 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 14:59:51 -70.515297 43.622723 BFGS: 1 14:59:51 -77.578164 24.212069 BFGS: 2 14:59:51 -81.684016 24.371805 BFGS: 3 14:59:51 -84.392498 20.616262 BFGS: 4 14:59:51 -86.027793 15.810434 BFGS: 5 14:59:51 -88.096840 6.657909 BFGS: 6 14:59:51 -89.315043 4.439522 BFGS: 7 14:59:52 -90.364553 4.358552 BFGS: 8 14:59:52 -91.247017 5.043409 BFGS: 9 14:59:52 -92.011293 5.491451 BFGS: 10 14:59:52 -92.726990 5.868588 BFGS: 11 14:59:52 -93.423120 6.206185 BFGS: 12 14:59:52 -94.116419 6.519257 BFGS: 13 14:59:52 -94.813001 6.807051 BFGS: 14 14:59:52 -95.513543 7.315487 BFGS: 15 14:59:52 -96.215607 8.056191 BFGS: 16 14:59:52 -96.917938 8.871093 BFGS: 17 14:59:52 -97.619552 9.687800 BFGS: 18 14:59:52 -98.318678 10.988931 BFGS: 19 14:59:52 -99.015858 12.606294 BFGS: 20 14:59:52 -99.706332 14.268891 BFGS: 21 14:59:52 -100.394394 15.810781 BFGS: 22 14:59:52 -101.079199 17.344107 BFGS: 23 14:59:52 -101.765339 18.855060 BFGS: 24 14:59:53 -102.444794 20.770084 BFGS: 25 14:59:53 -103.154431 21.748676 BFGS: 26 14:59:53 -104.072517 21.474378 BFGS: 27 14:59:53 -105.108843 22.827754 BFGS: 28 14:59:53 -106.433391 22.710354 BFGS: 29 14:59:53 -108.023971 23.460766 BFGS: 30 14:59:53 -109.762177 23.492863 BFGS: 31 14:59:53 -111.389338 23.286312 BFGS: 32 14:59:53 -112.707897 23.357591 BFGS: 33 14:59:53 -113.977943 23.145115 BFGS: 34 14:59:53 -115.240100 22.871656 BFGS: 35 14:59:53 -116.426905 22.771717 BFGS: 36 14:59:53 -117.585213 23.918016 BFGS: 37 14:59:53 -118.791940 29.824894 BFGS: 38 14:59:53 -119.996568 35.155286 BFGS: 39 14:59:53 -121.252106 40.042541 BFGS: 40 14:59:53 -122.562233 43.928815 BFGS: 41 14:59:53 -123.711306 45.338243 BFGS: 42 14:59:53 -124.867284 47.274299 BFGS: 43 14:59:53 -126.001359 50.478717 BFGS: 44 14:59:53 -127.152331 54.078842 BFGS: 45 14:59:53 -128.293002 57.085830 BFGS: 46 14:59:53 -129.434783 59.733767 BFGS: 47 14:59:53 -130.545539 61.418453 BFGS: 48 14:59:53 -131.633564 62.280978 BFGS: 49 14:59:53 -132.668210 61.662058 BFGS: 50 14:59:53 -133.656536 60.136814 BFGS: 51 14:59:54 -134.609958 57.505556 BFGS: 52 14:59:54 -135.507028 63.069644 BFGS: 53 14:59:54 -136.582820 71.504075 BFGS: 54 14:59:54 -137.721098 78.429057 BFGS: 55 14:59:54 -138.710442 88.124571 BFGS: 56 14:59:54 -139.722282 97.646977 BFGS: 57 14:59:54 -140.785030 107.930450 BFGS: 58 14:59:54 -141.813784 112.938207 BFGS: 59 14:59:54 -142.819388 121.328894 BFGS: 60 14:59:54 -144.070398 127.748561 BFGS: 61 14:59:54 -145.421740 133.682877 BFGS: 62 14:59:54 -146.837023 141.406939 BFGS: 63 14:59:54 -148.412947 146.273625 BFGS: 64 14:59:54 -150.070599 151.431997 BFGS: 65 14:59:54 -151.821075 154.749087 BFGS: 66 14:59:54 -153.578245 155.235177 BFGS: 67 14:59:54 -155.291753 153.935149 BFGS: 68 14:59:54 -157.266493 151.591384 BFGS: 69 14:59:54 -159.270931 146.311006 BFGS: 70 14:59:54 -161.319129 141.497583 BFGS: 71 14:59:55 -163.421677 137.259096 BFGS: 72 14:59:55 -165.637136 128.778300 BFGS: 73 14:59:55 -167.913694 125.068951 BFGS: 74 14:59:55 -170.539370 117.594782 BFGS: 75 14:59:55 -172.979821 111.650207 BFGS: 76 14:59:55 -175.693573 106.381271 BFGS: 77 14:59:55 -178.696151 99.728902 BFGS: 78 14:59:55 -182.436429 92.416088 BFGS: 79 14:59:55 -186.071768 84.839368 BFGS: 80 14:59:55 -190.067425 77.533108 BFGS: 81 14:59:55 -193.776006 70.172306 BFGS: 82 14:59:55 -197.403529 63.747471 BFGS: 83 14:59:55 -200.596978 57.610245 BFGS: 84 14:59:55 -203.766120 51.739273 BFGS: 85 14:59:55 -206.290797 46.428365 BFGS: 86 14:59:55 -208.653390 42.044518 BFGS: 87 14:59:55 -210.462441 38.538633 BFGS: 88 14:59:55 -212.159501 35.655020 BFGS: 89 14:59:55 -213.638196 33.720397 BFGS: 90 14:59:55 -215.035969 31.459451 BFGS: 91 14:59:55 -216.370366 29.613665 BFGS: 92 14:59:56 -217.667213 27.501125 BFGS: 93 14:59:56 -218.966323 25.412347 BFGS: 94 14:59:56 -220.285363 23.115635 BFGS: 95 14:59:56 -221.671259 21.796378 BFGS: 96 14:59:56 -223.055075 20.713899 BFGS: 97 14:59:56 -224.462513 19.705668 BFGS: 98 14:59:56 -225.805806 18.755063 BFGS: 99 14:59:56 -227.147693 17.971242 BFGS: 100 14:59:56 -228.440903 17.348644 BFGS: 101 14:59:56 -229.742768 17.025781 BFGS: 102 14:59:56 -231.029262 16.805538 BFGS: 103 14:59:56 -232.307928 16.671922 BFGS: 104 14:59:56 -233.552642 16.592090 BFGS: 105 14:59:56 -234.765402 16.804003 BFGS: 106 14:59:56 -235.936179 16.998868 BFGS: 107 14:59:57 -237.071858 17.175070 BFGS: 108 14:59:57 -238.173086 17.393212 BFGS: 109 14:59:57 -239.253714 17.882820 BFGS: 110 14:59:57 -240.309049 18.470505 BFGS: 111 14:59:57 -241.359619 19.062942 BFGS: 112 14:59:57 -242.407033 19.689877 BFGS: 113 14:59:57 -243.473916 20.204401 BFGS: 114 14:59:57 -244.521862 20.957047 BFGS: 115 14:59:57 -245.627268 21.087531 BFGS: 116 14:59:57 -246.731186 21.247653 BFGS: 117 14:59:57 -247.830522 21.422422 BFGS: 118 14:59:57 -248.951175 21.620108 BFGS: 119 14:59:57 -250.070991 21.879605 BFGS: 120 14:59:57 -251.216667 22.168750 BFGS: 121 14:59:57 -252.382671 23.443771 BFGS: 122 14:59:57 -253.574497 24.814411 BFGS: 123 14:59:58 -254.786991 26.219866 BFGS: 124 14:59:58 -256.001604 27.621418 BFGS: 125 14:59:58 -257.197652 28.496144 BFGS: 126 14:59:58 -258.413700 29.577882 BFGS: 127 14:59:58 -259.598261 30.018722 BFGS: 128 14:59:58 -260.827773 30.616688 BFGS: 129 14:59:58 -262.039437 31.024810 BFGS: 130 14:59:58 -263.286590 31.361051 BFGS: 131 14:59:58 -264.532715 31.585498 BFGS: 132 14:59:58 -265.803022 31.581631 BFGS: 133 14:59:58 -267.071779 31.423692 BFGS: 134 14:59:58 -268.358648 30.842827 BFGS: 135 14:59:58 -269.629801 30.133279 BFGS: 136 14:59:58 -270.905120 28.957833 BFGS: 137 14:59:58 -272.128497 28.005162 BFGS: 138 14:59:58 -273.371104 28.780734 BFGS: 139 14:59:58 -274.517266 30.032527 BFGS: 140 14:59:58 -275.751843 29.805866 BFGS: 141 14:59:58 -276.851861 30.788972 BFGS: 142 14:59:58 -278.042908 30.366157 BFGS: 143 14:59:58 -279.184514 30.640701 BFGS: 144 14:59:58 -280.362364 30.268366 BFGS: 145 14:59:58 -281.541798 30.164002 BFGS: 146 14:59:59 -282.739784 29.698418 BFGS: 147 14:59:59 -283.951084 29.387840 BFGS: 148 14:59:59 -285.179765 28.814566 BFGS: 149 14:59:59 -286.428273 28.342776 BFGS: 150 14:59:59 -287.699151 27.711115 BFGS: 151 14:59:59 -288.996806 27.661731 BFGS: 152 14:59:59 -290.322749 28.629124 BFGS: 153 14:59:59 -291.680481 29.575222 BFGS: 154 14:59:59 -293.068344 30.576214 BFGS: 155 14:59:59 -294.492708 31.510695 BFGS: 156 14:59:59 -295.917891 32.527444 BFGS: 157 14:59:59 -297.356340 33.371395 BFGS: 158 14:59:59 -298.733349 34.332930 BFGS: 159 14:59:59 -300.431214 34.515100 BFGS: 160 14:59:59 -301.900635 35.112023 BFGS: 161 14:59:59 -303.991864 34.811604 BFGS: 162 14:59:59 -305.772550 34.260688 BFGS: 163 14:59:59 -307.752719 32.736115 BFGS: 164 14:59:59 -309.537694 30.999043 BFGS: 165 14:59:59 -311.347342 30.260422 BFGS: 166 14:59:59 -312.984273 29.416291 BFGS: 167 14:59:59 -314.449086 28.542103 BFGS: 168 15:00:00 -315.785901 25.864753 BFGS: 169 15:00:00 -317.027383 23.861050 BFGS: 170 15:00:00 -318.193259 22.285564 BFGS: 171 15:00:00 -319.321734 22.207552 BFGS: 172 15:00:00 -320.414182 23.485359 BFGS: 173 15:00:00 -321.496930 23.174852 BFGS: 174 15:00:00 -322.538866 21.658904 BFGS: 175 15:00:00 -323.685549 19.017312 BFGS: 176 15:00:00 -324.752250 19.354631 BFGS: 177 15:00:00 -325.780689 18.696236 BFGS: 178 15:00:00 -326.698520 16.393464 BFGS: 179 15:00:00 -327.623999 13.985482 BFGS: 180 15:00:00 -328.493543 13.261514 BFGS: 181 15:00:00 -329.317520 13.250675 BFGS: 182 15:00:00 -330.177832 11.835753 BFGS: 183 15:00:00 -330.934723 12.580802 BFGS: 184 15:00:00 -331.818677 13.605996 BFGS: 185 15:00:00 -332.694154 10.390360 BFGS: 186 15:00:00 -333.367771 10.625550 BFGS: 187 15:00:00 -333.862163 10.147586 BFGS: 188 15:00:01 -334.232578 11.216453 BFGS: 189 15:00:01 -334.534239 12.899576 BFGS: 190 15:00:01 -334.800413 13.280870 BFGS: 191 15:00:01 -335.060326 13.535222 BFGS: 192 15:00:01 -335.299273 13.198236 BFGS: 193 15:00:01 -335.543789 13.781154 BFGS: 194 15:00:01 -335.770132 14.543541 BFGS: 195 15:00:01 -336.005002 15.564628 BFGS: 196 15:00:01 -336.237249 16.073636 BFGS: 197 15:00:01 -336.479515 16.595078 BFGS: 198 15:00:01 -336.732139 16.813556 BFGS: 199 15:00:01 -336.998665 16.986672 BFGS: 200 15:00:01 -337.280806 17.025056 BFGS: 201 15:00:01 -337.574206 17.060552 BFGS: 202 15:00:01 -337.865283 17.088844 BFGS: 203 15:00:01 -338.158652 17.163927 BFGS: 204 15:00:01 -338.463348 17.292197 BFGS: 205 15:00:01 -338.779570 17.493330 BFGS: 206 15:00:01 -339.112293 17.662485 BFGS: 207 15:00:01 -339.442980 17.436083 BFGS: 208 15:00:02 -339.777139 16.409758 BFGS: 209 15:00:02 -340.068758 14.976679 BFGS: 210 15:00:02 -340.361113 13.199450 BFGS: 211 15:00:02 -340.625550 11.635046 BFGS: 212 15:00:02 -340.930231 9.331816 BFGS: 213 15:00:02 -341.233825 8.228169 BFGS: 214 15:00:02 -341.522499 7.311103 BFGS: 215 15:00:02 -341.701177 6.492369 BFGS: 216 15:00:02 -341.847419 5.945106 BFGS: 217 15:00:02 -341.998067 5.510837 BFGS: 218 15:00:02 -342.127181 5.252145 BFGS: 219 15:00:02 -342.217971 5.211636 BFGS: 220 15:00:02 -342.292302 4.592501 BFGS: 221 15:00:02 -342.362816 4.461792 BFGS: 222 15:00:02 -342.443844 4.819358 BFGS: 223 15:00:02 -342.527264 4.989427 BFGS: 224 15:00:02 -342.616492 4.975473 BFGS: 225 15:00:02 -342.701289 5.220140 BFGS: 226 15:00:03 -342.786991 5.355266 BFGS: 227 15:00:03 -342.852771 5.177573 BFGS: 228 15:00:03 -342.936049 5.290655 BFGS: 229 15:00:03 -343.019555 5.685218 BFGS: 230 15:00:03 -343.110146 6.407599 BFGS: 231 15:00:03 -343.185480 6.822558 BFGS: 232 15:00:03 -343.241157 7.276692 BFGS: 233 15:00:03 -343.291057 7.600062 BFGS: 234 15:00:03 -343.331348 7.782780 BFGS: 235 15:00:03 -343.365052 7.826421 BFGS: 236 15:00:03 -343.391637 7.826401 BFGS: 237 15:00:03 -343.415380 7.781124 BFGS: 238 15:00:03 -343.437816 7.728893 BFGS: 239 15:00:03 -343.461412 7.674217 BFGS: 240 15:00:03 -343.485307 7.624170 BFGS: 241 15:00:03 -343.510302 7.561520 BFGS: 242 15:00:03 -343.536049 7.474735 BFGS: 243 15:00:04 -343.562836 7.350304 BFGS: 244 15:00:04 -343.591256 7.170014 BFGS: 245 15:00:04 -343.621574 7.299787 BFGS: 246 15:00:04 -343.655134 7.734375 BFGS: 247 15:00:04 -343.695577 8.276974 BFGS: 248 15:00:04 -343.743331 8.653900 BFGS: 249 15:00:04 -343.799793 9.080166 BFGS: 250 15:00:04 -343.860349 9.064816 BFGS: 251 15:00:04 -343.931351 9.336435 BFGS: 252 15:00:04 -343.994828 9.017716 BFGS: 253 15:00:04 -344.081569 8.983297 BFGS: 254 15:00:04 -344.143683 8.991652 BFGS: 255 15:00:04 -344.225677 8.526214 BFGS: 256 15:00:04 -344.303780 8.624967 BFGS: 257 15:00:04 -344.388275 8.444297 BFGS: 258 15:00:05 -344.478006 8.465924 BFGS: 259 15:00:05 -344.571154 8.490939 BFGS: 260 15:00:05 -344.670990 8.587048 BFGS: 261 15:00:05 -344.775033 8.725363 BFGS: 262 15:00:05 -344.885041 8.873428 BFGS: 263 15:00:05 -345.003825 9.054034 BFGS: 264 15:00:05 -345.136080 9.146824 BFGS: 265 15:00:05 -345.287582 9.152111 BFGS: 266 15:00:05 -345.483715 9.266340 BFGS: 267 15:00:05 -345.727087 9.019032 BFGS: 268 15:00:05 -345.992889 8.862504 BFGS: 269 15:00:05 -346.317268 8.383822 BFGS: 270 15:00:05 -346.591841 8.744977 BFGS: 271 15:00:05 -346.858342 9.192756 BFGS: 272 15:00:05 -347.061838 9.585241 BFGS: 273 15:00:05 -347.255451 10.067806 BFGS: 274 15:00:05 -347.462728 10.266564 BFGS: 275 15:00:05 -347.638975 10.236731 BFGS: 276 15:00:06 -347.840952 10.722378 BFGS: 277 15:00:06 -347.995801 11.344543 BFGS: 278 15:00:06 -348.170579 12.140944 BFGS: 279 15:00:06 -348.322547 12.848954 BFGS: 280 15:00:06 -348.475454 13.544584 BFGS: 281 15:00:06 -348.619975 14.238051 BFGS: 282 15:00:06 -348.760745 14.841706 BFGS: 283 15:00:06 -348.898477 15.691616 BFGS: 284 15:00:06 -349.051427 16.249304 BFGS: 285 15:00:06 -349.246662 17.288475 BFGS: 286 15:00:06 -349.525597 17.758172 BFGS: 287 15:00:06 -349.870293 17.694645 BFGS: 288 15:00:06 -350.068893 16.954127 BFGS: 289 15:00:06 -350.336274 17.072479 BFGS: 290 15:00:07 -350.605173 16.111215 BFGS: 291 15:00:07 -350.903977 15.716028 BFGS: 292 15:00:07 -351.170126 13.902515 BFGS: 293 15:00:07 -351.353208 13.424076 BFGS: 294 15:00:07 -351.545265 12.969578 BFGS: 295 15:00:07 -351.705541 12.727826 BFGS: 296 15:00:07 -351.864094 12.390749 BFGS: 297 15:00:07 -352.010004 12.173633 BFGS: 298 15:00:07 -352.163546 11.635957 BFGS: 299 15:00:07 -352.282215 11.393267 BFGS: 300 15:00:07 -352.412811 11.702111 BFGS: 301 15:00:07 -352.523998 12.349787 BFGS: 302 15:00:07 -352.632005 12.698290 BFGS: 303 15:00:07 -352.796701 12.802051 BFGS: 304 15:00:08 -352.967004 12.795501 BFGS: 305 15:00:08 -353.189377 12.570488 BFGS: 306 15:00:08 -353.435932 12.559292 BFGS: 307 15:00:08 -353.769672 12.429290 BFGS: 308 15:00:08 -354.103052 12.805772 BFGS: 309 15:00:08 -354.495676 12.570717 BFGS: 310 15:00:08 -354.818274 13.284431 BFGS: 311 15:00:08 -355.206307 12.114446 BFGS: 312 15:00:08 -355.690597 10.921882 BFGS: 313 15:00:08 -356.126858 11.688553 BFGS: 314 15:00:08 -356.651999 14.057382 BFGS: 315 15:00:08 -357.079846 16.423144 BFGS: 316 15:00:08 -357.454477 17.514475 BFGS: 317 15:00:08 -357.699361 17.736365 BFGS: 318 15:00:08 -358.052692 16.830863 BFGS: 319 15:00:08 -358.297805 14.901119 BFGS: 320 15:00:09 -358.616339 12.003962 BFGS: 321 15:00:09 -358.887903 10.476931 BFGS: 322 15:00:09 -359.109434 10.657205 BFGS: 323 15:00:09 -359.298087 9.069159 BFGS: 324 15:00:09 -359.393924 8.931626 BFGS: 325 15:00:09 -359.463406 8.522345 BFGS: 326 15:00:09 -359.514431 8.658833 BFGS: 327 15:00:09 -359.559846 9.184950 BFGS: 328 15:00:09 -359.606419 9.234681 BFGS: 329 15:00:09 -359.640052 9.012181 BFGS: 330 15:00:09 -359.663167 8.719444 BFGS: 331 15:00:09 -359.688730 8.566645 BFGS: 332 15:00:10 -359.717704 8.444074 BFGS: 333 15:00:10 -359.748414 8.396142 BFGS: 334 15:00:10 -359.768701 8.433470 BFGS: 335 15:00:10 -359.778981 8.519255 BFGS: 336 15:00:10 -359.785158 8.658868 BFGS: 337 15:00:10 -359.795710 8.789082 BFGS: 338 15:00:10 -359.804341 8.824830 BFGS: 339 15:00:10 -359.815674 8.795960 BFGS: 340 15:00:10 -359.820778 8.703149 BFGS: 341 15:00:10 -359.825660 8.740922 BFGS: 342 15:00:10 -359.829141 8.716149 BFGS: 343 15:00:10 -359.831968 8.827386 BFGS: 344 15:00:10 -359.833979 8.863418 BFGS: 345 15:00:10 -359.836211 8.920414 BFGS: 346 15:00:11 -359.839583 8.964715 BFGS: 347 15:00:11 -359.847704 9.010396 BFGS: 348 15:00:11 -359.859522 9.019524 BFGS: 349 15:00:11 -359.877562 8.906480 BFGS: 350 15:00:11 -359.890843 8.753079 BFGS: 351 15:00:11 -359.899200 8.589757 BFGS: 352 15:00:11 -359.903942 8.519077 BFGS: 353 15:00:11 -359.908110 8.466128 BFGS: 354 15:00:11 -359.913882 8.400647 BFGS: 355 15:00:11 -359.923193 8.280637 BFGS: 356 15:00:11 -359.933822 8.134530 BFGS: 357 15:00:11 -359.944067 7.996451 BFGS: 358 15:00:11 -359.953038 7.860956 BFGS: 359 15:00:11 -359.959809 7.739891 BFGS: 360 15:00:12 -359.962690 7.676203 BFGS: 361 15:00:12 -359.963969 7.663910 BFGS: 362 15:00:12 -359.964623 7.651090 BFGS: 363 15:00:12 -359.964891 7.654516 BFGS: 364 15:00:12 -359.965049 7.650594 BFGS: 365 15:00:12 -359.965138 7.654731 BFGS: 366 15:00:12 -359.965204 7.654843 BFGS: 367 15:00:12 -359.965227 7.653408 BFGS: 368 15:00:12 -359.965438 7.655731 BFGS: 369 15:00:12 -359.966651 7.663191 BFGS: 370 15:00:13 -359.968262 7.674085 BFGS: 371 15:00:13 -359.972721 7.693045 BFGS: 372 15:00:13 -359.982037 7.726236 BFGS: 373 15:00:13 -360.005771 7.786287 BFGS: 374 15:00:13 -360.036437 7.833276 BFGS: 375 15:00:13 -360.073608 7.862123 BFGS: 376 15:00:13 -360.115542 7.885859 BFGS: 377 15:00:13 -360.160973 7.898842 BFGS: 378 15:00:13 -360.208947 7.905626 BFGS: 379 15:00:13 -360.258899 7.907169 BFGS: 380 15:00:13 -360.310144 7.906574 BFGS: 381 15:00:13 -360.362732 7.900547 BFGS: 382 15:00:13 -360.416344 7.891378 BFGS: 383 15:00:14 -360.470678 7.876830 BFGS: 384 15:00:14 -360.525583 7.861942 BFGS: 385 15:00:14 -360.580878 7.845011 BFGS: 386 15:00:14 -360.636564 7.825709 BFGS: 387 15:00:14 -360.692562 7.806145 BFGS: 388 15:00:14 -360.748681 7.785995 BFGS: 389 15:00:14 -360.805145 7.760846 BFGS: 390 15:00:14 -360.861567 7.739038 BFGS: 391 15:00:14 -360.918082 7.712148 BFGS: 392 15:00:14 -360.974603 7.686647 BFGS: 393 15:00:14 -361.031062 7.659600 BFGS: 394 15:00:14 -361.087333 7.630115 BFGS: 395 15:00:14 -361.143289 7.606591 BFGS: 396 15:00:14 -361.199435 7.574256 BFGS: 397 15:00:15 -361.255255 7.549434 BFGS: 398 15:00:15 -361.311158 7.514653 BFGS: 399 15:00:15 -361.366727 7.488478 BFGS: 400 15:00:15 -361.422234 7.451924 BFGS: 401 15:00:15 -361.477376 7.425046 BFGS: 402 15:00:15 -361.532534 7.387822 BFGS: 403 15:00:15 -361.587191 7.359935 BFGS: 404 15:00:15 -361.642034 7.319056 BFGS: 405 15:00:15 -361.696074 7.293031 BFGS: 406 15:00:15 -361.750475 7.248751 BFGS: 407 15:00:15 -361.804080 7.225233 BFGS: 408 15:00:15 -361.858054 7.177946 BFGS: 409 15:00:15 -361.911222 7.149825 BFGS: 410 15:00:15 -361.964667 7.108068 BFGS: 411 15:00:15 -362.017600 7.073248 BFGS: 412 15:00:15 -362.070495 7.033002 BFGS: 413 15:00:16 -362.123058 6.995208 BFGS: 414 15:00:16 -362.175636 6.950115 BFGS: 415 15:00:16 -362.227888 6.909047 BFGS: 416 15:00:16 -362.280052 6.862664 BFGS: 417 15:00:16 -362.331897 6.819911 BFGS: 418 15:00:16 -362.383723 6.772030 BFGS: 419 15:00:16 -362.435281 6.726556 BFGS: 420 15:00:16 -362.486773 6.676951 BFGS: 421 15:00:16 -362.537959 6.630623 BFGS: 422 15:00:16 -362.589212 6.576264 BFGS: 423 15:00:16 -362.640106 6.532670 BFGS: 424 15:00:16 -362.690937 6.475950 BFGS: 425 15:00:16 -362.741474 6.428555 BFGS: 426 15:00:16 -362.792308 6.365768 BFGS: 427 15:00:16 -362.842550 6.322772 BFGS: 428 15:00:16 -362.893343 6.254012 BFGS: 429 15:00:16 -362.943582 6.208352 BFGS: 430 15:00:17 -362.994258 6.141125 BFGS: 431 15:00:17 -363.044447 6.088369 BFGS: 432 15:00:17 -363.095037 6.022354 BFGS: 433 15:00:17 -363.145135 5.967783 BFGS: 434 15:00:17 -363.195662 5.902055 BFGS: 435 15:00:17 -363.245844 5.849474 BFGS: 436 15:00:17 -363.296581 5.780896 BFGS: 437 15:00:17 -363.346738 5.725596 BFGS: 438 15:00:17 -363.397733 5.655992 BFGS: 439 15:00:17 -363.447937 5.600132 BFGS: 440 15:00:17 -363.499086 5.531742 BFGS: 441 15:00:17 -363.549540 5.473142 BFGS: 442 15:00:17 -363.600904 5.405844 BFGS: 443 15:00:17 -363.651870 5.345236 BFGS: 444 15:00:17 -363.703424 5.280432 BFGS: 445 15:00:17 -363.754858 5.218350 BFGS: 446 15:00:17 -363.806658 5.155743 BFGS: 447 15:00:17 -363.858430 5.094288 BFGS: 448 15:00:18 -363.910337 5.045435 BFGS: 449 15:00:18 -363.962809 4.969021 BFGS: 450 15:00:18 -364.014822 4.923478 BFGS: 451 15:00:18 -364.067716 4.909618 BFGS: 452 15:00:18 -364.120163 4.933433 BFGS: 453 15:00:18 -364.173753 4.945816 BFGS: 454 15:00:18 -364.226748 4.972884 BFGS: 455 15:00:18 -364.280916 4.981691 BFGS: 456 15:00:18 -364.334376 5.006818 BFGS: 457 15:00:18 -364.388990 5.016048 BFGS: 458 15:00:18 -364.443029 5.031800 BFGS: 459 15:00:18 -364.497915 5.048078 BFGS: 460 15:00:18 -364.552568 5.052113 BFGS: 461 15:00:18 -364.607860 5.069119 BFGS: 462 15:00:18 -364.663030 5.065800 BFGS: 463 15:00:18 -364.718739 5.081699 BFGS: 464 15:00:18 -364.774427 5.071603 BFGS: 465 15:00:19 -364.830494 5.086080 BFGS: 466 15:00:19 -364.886396 5.073178 BFGS: 467 15:00:19 -364.942878 5.111806 BFGS: 468 15:00:19 -364.999280 5.153661 BFGS: 469 15:00:19 -365.056089 5.185617 BFGS: 470 15:00:19 -365.112787 5.222157 BFGS: 471 15:00:19 -365.169758 5.244196 BFGS: 472 15:00:19 -365.226908 5.274316 BFGS: 473 15:00:19 -365.284193 5.292850 BFGS: 474 15:00:19 -365.341549 5.314399 BFGS: 475 15:00:19 -365.398930 5.327204 BFGS: 476 15:00:19 -365.456246 5.335816 BFGS: 477 15:00:19 -365.513484 5.343425 BFGS: 478 15:00:19 -365.570949 5.340303 BFGS: 479 15:00:19 -365.628270 5.346880 BFGS: 480 15:00:19 -365.685730 5.328013 BFGS: 481 15:00:19 -365.742863 5.336178 BFGS: 482 15:00:19 -365.800279 5.301780 BFGS: 483 15:00:20 -365.857230 5.302212 BFGS: 484 15:00:20 -365.914842 5.269266 BFGS: 485 15:00:20 -365.971215 5.295718 BFGS: 486 15:00:20 -366.029200 5.384755 BFGS: 487 15:00:20 -366.084739 5.476699 BFGS: 488 15:00:20 -366.143088 5.554339 BFGS: 489 15:00:20 -366.198240 5.633441 BFGS: 490 15:00:20 -366.255402 5.702136 BFGS: 491 15:00:20 -366.310957 5.764766 BFGS: 492 15:00:20 -366.367659 5.832371 BFGS: 493 15:00:20 -366.422961 5.879068 BFGS: 494 15:00:20 -366.478990 5.931042 BFGS: 495 15:00:20 -366.534474 5.964314 BFGS: 496 15:00:20 -366.589537 5.998559 BFGS: 497 15:00:20 -366.644837 6.021814 BFGS: 498 15:00:20 -366.699109 6.036013 BFGS: 499 15:00:20 -366.754087 6.052716 BFGS: 500 15:00:21 -366.807692 6.040090 BFGS: 501 15:00:21 -366.862377 6.051275 BFGS: 502 15:00:21 -366.915477 6.016753 BFGS: 503 15:00:21 -366.969325 6.018353 BFGS: 504 15:00:21 -367.022182 5.971596 BFGS: 505 15:00:21 -367.074779 5.949023 BFGS: 506 15:00:21 -367.127436 5.892822 BFGS: 507 15:00:21 -367.179074 5.848678 BFGS: 508 15:00:21 -367.231397 5.784441 BFGS: 509 15:00:21 -367.282138 5.719959 BFGS: 510 15:00:21 -367.333839 5.650720 BFGS: 511 15:00:21 -367.383538 5.563717 BFGS: 512 15:00:21 -367.434529 5.487125 BFGS: 513 15:00:21 -367.483357 5.385309 BFGS: 514 15:00:21 -367.533404 5.300901 BFGS: 515 15:00:21 -367.581373 5.185403 BFGS: 516 15:00:21 -367.630478 5.088745 BFGS: 517 15:00:21 -367.677671 4.968491 BFGS: 518 15:00:22 -367.725561 4.855188 BFGS: 519 15:00:22 -367.771575 4.732300 BFGS: 520 15:00:22 -367.818015 4.603754 BFGS: 521 15:00:22 -367.862724 4.482702 BFGS: 522 15:00:22 -367.907748 4.344888 BFGS: 523 15:00:22 -367.951520 4.216151 BFGS: 524 15:00:22 -367.994908 4.123742 BFGS: 525 15:00:22 -368.037450 4.048601 BFGS: 526 15:00:22 -368.078846 3.979942 BFGS: 527 15:00:22 -368.120332 3.887842 BFGS: 528 15:00:22 -368.159013 3.823375 BFGS: 529 15:00:22 -368.199755 3.710192 BFGS: 530 15:00:22 -368.235934 3.646123 BFGS: 531 15:00:22 -368.274203 3.537861 BFGS: 532 15:00:22 -368.309034 3.453698 BFGS: 533 15:00:22 -368.343815 3.352651 BFGS: 534 15:00:23 -368.376505 3.255335 BFGS: 535 15:00:23 -368.408397 3.158589 BFGS: 536 15:00:23 -368.438485 3.055576 BFGS: 537 15:00:23 -368.467600 2.956759 BFGS: 538 15:00:23 -368.495024 2.851185 BFGS: 539 15:00:23 -368.521517 2.750202 BFGS: 540 15:00:23 -368.546407 2.646259 BFGS: 541 15:00:23 -368.570248 2.543293 BFGS: 542 15:00:23 -368.592774 2.443062 BFGS: 543 15:00:23 -368.614072 2.338680 BFGS: 544 15:00:23 -368.634282 2.243550 BFGS: 545 15:00:23 -368.652990 2.141875 BFGS: 546 15:00:23 -368.670975 2.050043 BFGS: 547 15:00:23 -368.687022 1.955327 BFGS: 548 15:00:23 -368.702988 1.869585 BFGS: 549 15:00:23 -368.716401 1.779522 BFGS: 550 15:00:23 -368.730066 1.701843 BFGS: 551 15:00:23 -368.741336 1.630978 BFGS: 552 15:00:24 -368.752323 1.557520 BFGS: 553 15:00:24 -368.761469 1.504245 BFGS: 554 15:00:24 -368.769989 1.442905 BFGS: 555 15:00:24 -368.777007 1.408507 BFGS: 556 15:00:24 -368.783192 1.368243 BFGS: 557 15:00:24 -368.788020 1.344331 BFGS: 558 15:00:24 -368.792005 1.337301 BFGS: 559 15:00:24 -368.794838 1.317599 BFGS: 560 15:00:24 -368.796922 1.345716 BFGS: 561 15:00:24 -368.798241 1.318566 BFGS: 562 15:00:24 -368.799278 1.358243 BFGS: 563 15:00:24 -368.800623 1.328370 BFGS: 564 15:00:24 -368.802813 1.249230 BFGS: 565 15:00:24 -368.805306 1.154005 BFGS: 566 15:00:24 -368.806545 1.021943 BFGS: 567 15:00:24 -368.807848 0.978061 BFGS: 568 15:00:25 -368.809174 0.947710 BFGS: 569 15:00:25 -368.810633 0.874173 BFGS: 570 15:00:25 -368.812859 0.753397 BFGS: 571 15:00:25 -368.814660 0.664514 BFGS: 572 15:00:25 -368.816253 0.581562 BFGS: 573 15:00:25 -368.817708 0.515863 BFGS: 574 15:00:25 -368.819046 0.447484 BFGS: 575 15:00:25 -368.820259 0.395169 BFGS: 576 15:00:25 -368.821361 0.335920 BFGS: 577 15:00:25 -368.822325 0.297452 BFGS: 578 15:00:25 -368.823159 0.243497 BFGS: 579 15:00:25 -368.823849 0.215381 BFGS: 580 15:00:25 -368.824401 0.172175 BFGS: 581 15:00:25 -368.824831 0.154725 BFGS: 582 15:00:25 -368.825096 0.123427 BFGS: 583 15:00:25 -368.825308 0.114046 BFGS: 584 15:00:25 -368.825429 0.097286 BFGS: 585 15:00:26 -368.825499 0.086764 BFGS: 586 15:00:26 -368.825628 0.060253 BFGS: 587 15:00:26 -368.825673 0.044506 BFGS: 588 15:00:26 -368.825694 0.027333 BFGS: 589 15:00:26 -368.825706 0.019786 BFGS: 590 15:00:26 -368.825710 0.017912 BFGS: 591 15:00:26 -368.825713 0.014006 BFGS: 592 15:00:26 -368.825714 0.008297 BFGS: 593 15:00:26 -368.825714 0.008044 BFGS: 594 15:00:26 -368.825715 0.006286 BFGS: 595 15:00:26 -368.825715 0.005236 BFGS: 596 15:00:26 -368.825715 0.003288 BFGS: 597 15:00:26 -368.825715 0.001539 BFGS: 598 15:00:26 -368.825715 0.000714 BFGS: 599 15:00:26 -368.825715 0.000593 BFGS: 600 15:00:26 -368.825715 0.000367 BFGS: 601 15:00:26 -368.825715 0.000232 BFGS: 602 15:00:27 -368.825715 0.000122 BFGS: 603 15:00:27 -368.825715 0.000064 BFGS: 604 15:00:27 -368.825715 0.000017 BFGS: 605 15:00:27 -368.825715 0.000005 BFGS: 606 15:00:27 -368.825715 0.000003 BFGS: 607 15:00:27 -368.825715 0.000001 BFGS: 608 15:00:27 -368.825715 0.000001 BFGS: 609 15:00:27 -368.825715 0.000000 BFGS: 610 15:00:27 -368.825715 0.000000 BFGS: 611 15:00:27 -368.825715 0.000000 BFGS: 612 15:00:27 -368.825715 0.000000 BFGS: 613 15:00:27 -368.825715 0.000000 BFGS: 614 15:00:27 -368.825715 0.000000 BFGS: 615 15:00:27 -368.825715 0.000000 BFGS: 616 15:00:27 -368.825715 0.000000 BFGS: 617 15:00:27 -368.825715 0.000000 BFGS: 618 15:00:27 -368.825715 0.000000 BFGS: 619 15:00:27 -368.825715 0.000000 BFGS: 620 15:00:27 -368.825715 0.000000 BFGS: 621 15:00:28 -368.825715 0.000000 Minimization converged after 621 steps. Maximum force component: 1.0777710822602495e-08 eV/Angstrom Maximum stress component: 6.600278891192574e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.28760306 0.95025459 0.74284837] [0.34243671 0.11672071 0.32390352] [0.57256746 0.75229091 0.24488676] [0.97916181 0.13861255 0.95266027] [0.02842755 0.10837645 0.58793436] [0.78257802 0.9271172 0.89081812] [0.14256546 0.98314344 0.21606622] [0.43928192 0.04264455 0.95364128] [0.01693637 0.5510596 0.17641549] [0.60444371 0.49514422 0.87800325] [0.21667817 0.53995231 0.59137574] [0.69257889 0.09446133 0.44144689]] cellpar = Cell([[3.624126891857936, -2.079223203951428, 0.5981293993675283], [1.8687502396458138, 1.7716533061534159, 1.8431937598850165], [0.2700984786603764, -1.609854704630489, 3.2635341054255576]]) forces = [[ 9.99121870e-10 -6.62711123e-09 -1.19338884e-09] [-1.48018094e-09 -3.04423752e-11 -2.52161997e-09] [ 7.73988336e-09 6.43276862e-09 -1.42631426e-09] [ 3.28764073e-09 4.91666007e-09 1.36480868e-09] [ 1.70927494e-09 -6.12903109e-09 -5.63950059e-09] [-5.22688877e-09 -1.92336610e-09 6.47764654e-09] [ 2.45526418e-09 1.96992107e-09 -9.30991669e-10] [-1.29547516e-09 -4.02559984e-09 -1.01627838e-09] [ 1.55669184e-09 -1.50062636e-09 -2.64371400e-09] [-5.84078785e-10 -4.45775413e-10 7.50407372e-09] [-6.43333330e-09 1.07777108e-08 8.03435437e-09] [-2.72794754e-09 -3.41511342e-09 -8.00911132e-09]] stress = [ 1.08981038e-11 2.92272952e-11 4.79313051e-11 6.60027889e-11 -6.76245115e-12 -4.65653678e-11] energy per atom = -30.735476249600982 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2