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 17:28:08 -72.711617 38.1354 BFGS: 1 17:28:08 -78.809046 23.0937 BFGS: 2 17:28:08 -82.296790 18.2687 BFGS: 3 17:28:08 -85.227582 23.9025 BFGS: 4 17:28:08 -88.176969 13.1443 BFGS: 5 17:28:08 -90.092792 11.4267 BFGS: 6 17:28:08 -91.789800 8.6425 BFGS: 7 17:28:08 -93.422642 7.4895 BFGS: 8 17:28:08 -94.891884 6.3979 BFGS: 9 17:28:08 -96.392782 5.9922 BFGS: 10 17:28:08 -97.968258 7.1098 BFGS: 11 17:28:08 -99.562581 8.2015 BFGS: 12 17:28:08 -101.259397 9.2660 BFGS: 13 17:28:08 -102.983405 10.2633 BFGS: 14 17:28:08 -104.772923 11.0695 BFGS: 15 17:28:08 -106.628670 11.8588 BFGS: 16 17:28:08 -108.662983 12.3109 BFGS: 17 17:28:08 -110.829466 12.1566 BFGS: 18 17:28:08 -112.685073 12.0571 BFGS: 19 17:28:08 -114.544487 12.3632 BFGS: 20 17:28:08 -116.354911 16.0132 BFGS: 21 17:28:08 -118.115648 21.9005 BFGS: 22 17:28:08 -119.704474 23.2960 BFGS: 23 17:28:08 -121.231158 28.6103 BFGS: 24 17:28:08 -122.775443 31.2605 BFGS: 25 17:28:08 -124.331696 34.0723 BFGS: 26 17:28:08 -125.895403 36.3507 BFGS: 27 17:28:08 -127.434073 38.6862 BFGS: 28 17:28:08 -128.945918 40.7221 BFGS: 29 17:28:08 -130.409715 42.6000 BFGS: 30 17:28:08 -131.860891 44.7832 BFGS: 31 17:28:08 -133.303600 45.4810 BFGS: 32 17:28:08 -134.719520 47.6313 BFGS: 33 17:28:08 -136.126865 47.5796 BFGS: 34 17:28:08 -137.532878 49.3783 BFGS: 35 17:28:08 -138.959267 53.3677 BFGS: 36 17:28:08 -140.395148 57.4601 BFGS: 37 17:28:08 -141.822435 61.1176 BFGS: 38 17:28:08 -143.240525 65.0425 BFGS: 39 17:28:08 -144.636494 68.1668 BFGS: 40 17:28:08 -146.035627 72.1515 BFGS: 41 17:28:08 -147.421024 75.4836 BFGS: 42 17:28:08 -148.808506 79.0258 BFGS: 43 17:28:08 -150.193285 83.2474 BFGS: 44 17:28:08 -151.574829 87.7556 BFGS: 45 17:28:09 -152.950208 92.5362 BFGS: 46 17:28:09 -154.319776 97.2451 BFGS: 47 17:28:09 -155.681425 102.3234 BFGS: 48 17:28:09 -157.041258 106.8438 BFGS: 49 17:28:09 -158.382143 112.0730 BFGS: 50 17:28:09 -159.722715 115.8106 BFGS: 51 17:28:09 -161.018132 120.0938 BFGS: 52 17:28:09 -162.298828 123.5126 BFGS: 53 17:28:09 -163.551835 124.4482 BFGS: 54 17:28:09 -164.809661 127.9834 BFGS: 55 17:28:09 -166.095089 127.1083 BFGS: 56 17:28:09 -167.416701 127.4349 BFGS: 57 17:28:09 -168.793118 126.2943 BFGS: 58 17:28:09 -170.187983 124.4806 BFGS: 59 17:28:09 -171.587482 121.6963 BFGS: 60 17:28:09 -172.881129 117.6776 BFGS: 61 17:28:09 -174.110214 113.7522 BFGS: 62 17:28:09 -175.334443 108.3542 BFGS: 63 17:28:09 -176.519004 104.2869 BFGS: 64 17:28:09 -177.783657 98.6417 BFGS: 65 17:28:09 -179.062467 93.2379 BFGS: 66 17:28:09 -180.412201 87.3968 BFGS: 67 17:28:09 -181.800508 82.6892 BFGS: 68 17:28:09 -183.211441 79.1842 BFGS: 69 17:28:09 -184.599668 75.2499 BFGS: 70 17:28:09 -186.045005 71.2871 BFGS: 71 17:28:09 -187.477486 68.2126 BFGS: 72 17:28:09 -188.961079 64.3180 BFGS: 73 17:28:09 -190.454198 61.1756 BFGS: 74 17:28:09 -191.965842 58.1157 BFGS: 75 17:28:09 -193.485134 55.1333 BFGS: 76 17:28:09 -195.000466 56.2371 BFGS: 77 17:28:10 -196.518537 59.2742 BFGS: 78 17:28:10 -198.021130 61.5913 BFGS: 79 17:28:10 -199.527217 64.8641 BFGS: 80 17:28:10 -201.018760 67.1426 BFGS: 81 17:28:10 -202.510665 69.8739 BFGS: 82 17:28:10 -204.003998 72.2867 BFGS: 83 17:28:10 -205.498607 74.6175 BFGS: 84 17:28:10 -207.003389 77.0079 BFGS: 85 17:28:10 -208.510205 79.3326 BFGS: 86 17:28:10 -210.032979 81.7148 BFGS: 87 17:28:10 -211.569982 84.1014 BFGS: 88 17:28:10 -213.140134 86.4768 BFGS: 89 17:28:10 -214.733356 89.2715 BFGS: 90 17:28:10 -216.388386 91.4276 BFGS: 91 17:28:10 -218.067047 95.2672 BFGS: 92 17:28:10 -219.858260 96.8131 BFGS: 93 17:28:10 -221.680056 101.8557 BFGS: 94 17:28:10 -223.671529 102.5904 BFGS: 95 17:28:10 -225.750423 107.0969 BFGS: 96 17:28:10 -228.106918 105.5491 BFGS: 97 17:28:10 -230.574067 106.4549 BFGS: 98 17:28:10 -233.192039 103.3282 BFGS: 99 17:28:10 -235.872808 102.1697 BFGS: 100 17:28:10 -238.690886 99.2029 BFGS: 101 17:28:10 -241.511767 97.3465 BFGS: 102 17:28:11 -244.391275 94.4323 BFGS: 103 17:28:11 -247.195699 91.9181 BFGS: 104 17:28:11 -249.998676 88.7171 BFGS: 105 17:28:11 -252.646456 84.7685 BFGS: 106 17:28:11 -255.228013 80.4859 BFGS: 107 17:28:11 -257.520821 74.4239 BFGS: 108 17:28:11 -259.701064 68.7199 BFGS: 109 17:28:11 -261.565684 61.6222 BFGS: 110 17:28:11 -263.372590 56.4658 BFGS: 111 17:28:11 -265.010289 51.9164 BFGS: 112 17:28:11 -266.618551 48.7834 BFGS: 113 17:28:11 -268.070731 46.7284 BFGS: 114 17:28:11 -269.542319 44.6324 BFGS: 115 17:28:11 -270.899733 43.4838 BFGS: 116 17:28:11 -272.268016 42.3215 BFGS: 117 17:28:11 -273.604510 41.6262 BFGS: 118 17:28:11 -274.960335 40.8622 BFGS: 119 17:28:11 -276.301564 40.4453 BFGS: 120 17:28:11 -277.675312 39.7631 BFGS: 121 17:28:11 -279.038041 39.4364 BFGS: 122 17:28:11 -280.452271 38.5677 BFGS: 123 17:28:11 -281.860263 38.1627 BFGS: 124 17:28:11 -283.344267 37.2580 BFGS: 125 17:28:12 -284.804322 36.7551 BFGS: 126 17:28:12 -286.253649 36.9348 BFGS: 127 17:28:12 -287.708628 36.6181 BFGS: 128 17:28:12 -289.140540 36.7065 BFGS: 129 17:28:12 -290.592571 36.5208 BFGS: 130 17:28:12 -292.004331 36.5174 BFGS: 131 17:28:12 -293.377136 36.0166 BFGS: 132 17:28:12 -294.727643 35.6888 BFGS: 133 17:28:12 -296.071018 34.4172 BFGS: 134 17:28:12 -297.411073 33.5002 BFGS: 135 17:28:12 -298.723212 31.3133 BFGS: 136 17:28:12 -300.011235 30.0466 BFGS: 137 17:28:12 -301.355371 27.7190 BFGS: 138 17:28:12 -302.756539 26.3924 BFGS: 139 17:28:12 -304.249561 26.0377 BFGS: 140 17:28:12 -305.833251 25.4978 BFGS: 141 17:28:12 -307.507804 25.6739 BFGS: 142 17:28:13 -309.236797 24.3702 BFGS: 143 17:28:13 -310.880416 24.2008 BFGS: 144 17:28:13 -312.522147 21.7566 BFGS: 145 17:28:13 -314.107617 25.6140 BFGS: 146 17:28:13 -315.716350 31.5914 BFGS: 147 17:28:13 -317.342246 33.3473 BFGS: 148 17:28:13 -318.827318 36.4125 BFGS: 149 17:28:13 -320.265338 32.9625 BFGS: 150 17:28:13 -321.432512 32.0686 BFGS: 151 17:28:13 -322.434744 28.4950 BFGS: 152 17:28:13 -323.224433 23.8160 BFGS: 153 17:28:13 -323.883186 23.8901 BFGS: 154 17:28:13 -324.457225 24.2626 BFGS: 155 17:28:13 -325.014397 24.2634 BFGS: 156 17:28:13 -325.584391 23.3948 BFGS: 157 17:28:13 -326.174859 22.7642 BFGS: 158 17:28:13 -326.755379 21.6120 BFGS: 159 17:28:13 -327.349705 21.3506 BFGS: 160 17:28:14 -327.960996 21.9117 BFGS: 161 17:28:14 -328.599559 22.2040 BFGS: 162 17:28:14 -329.263793 22.3412 BFGS: 163 17:28:14 -329.960104 22.1250 BFGS: 164 17:28:14 -330.701077 21.7858 BFGS: 165 17:28:14 -331.513057 20.9134 BFGS: 166 17:28:14 -332.429066 20.9352 BFGS: 167 17:28:14 -333.366721 20.4953 BFGS: 168 17:28:14 -334.399291 21.9361 BFGS: 169 17:28:14 -335.462942 22.7382 BFGS: 170 17:28:14 -336.556815 22.8969 BFGS: 171 17:28:14 -337.538502 22.4800 BFGS: 172 17:28:14 -338.598851 22.2351 BFGS: 173 17:28:14 -339.494235 21.5674 BFGS: 174 17:28:14 -340.452549 21.9947 BFGS: 175 17:28:14 -341.325250 21.6801 BFGS: 176 17:28:15 -342.117838 21.4276 BFGS: 177 17:28:15 -342.870909 21.7986 BFGS: 178 17:28:15 -343.601709 21.4046 BFGS: 179 17:28:15 -344.497609 22.0150 BFGS: 180 17:28:15 -345.515355 22.8718 BFGS: 181 17:28:15 -346.730334 23.4005 BFGS: 182 17:28:15 -347.768342 22.6756 BFGS: 183 17:28:15 -348.702074 23.5789 BFGS: 184 17:28:15 -349.495882 21.5732 BFGS: 185 17:28:15 -350.170789 25.3137 BFGS: 186 17:28:15 -350.599894 24.5243 BFGS: 187 17:28:15 -350.953656 27.8910 BFGS: 188 17:28:15 -351.203129 28.6203 BFGS: 189 17:28:15 -351.472490 29.5236 BFGS: 190 17:28:15 -351.738536 29.9506 BFGS: 191 17:28:15 -352.008703 30.1364 BFGS: 192 17:28:15 -352.280287 30.2754 BFGS: 193 17:28:16 -352.546368 30.2926 BFGS: 194 17:28:16 -352.811096 30.3065 BFGS: 195 17:28:16 -353.069073 30.2586 BFGS: 196 17:28:16 -353.323874 30.1986 BFGS: 197 17:28:16 -353.571854 30.0985 BFGS: 198 17:28:16 -353.816036 29.9770 BFGS: 199 17:28:16 -354.053727 29.8257 BFGS: 200 17:28:16 -354.286954 29.6535 BFGS: 201 17:28:16 -354.514232 29.4578 BFGS: 202 17:28:16 -354.736900 29.2377 BFGS: 203 17:28:16 -354.953947 28.9927 BFGS: 204 17:28:16 -355.165745 28.7229 BFGS: 205 17:28:16 -355.371811 28.4384 BFGS: 206 17:28:16 -355.572470 28.1275 BFGS: 207 17:28:16 -355.767493 27.8011 BFGS: 208 17:28:16 -355.956842 27.4502 BFGS: 209 17:28:17 -356.140529 27.0899 BFGS: 210 17:28:17 -356.318316 26.7095 BFGS: 211 17:28:17 -356.490458 26.3156 BFGS: 212 17:28:17 -356.657236 25.9020 BFGS: 213 17:28:17 -356.818679 25.4716 BFGS: 214 17:28:17 -356.974885 25.0256 BFGS: 215 17:28:17 -357.126372 24.5670 BFGS: 216 17:28:17 -357.273461 24.0974 BFGS: 217 17:28:17 -357.416711 23.6186 BFGS: 218 17:28:17 -357.556324 23.1224 BFGS: 219 17:28:17 -357.692640 22.6209 BFGS: 220 17:28:17 -357.826624 22.1007 BFGS: 221 17:28:17 -357.958341 21.5784 BFGS: 222 17:28:17 -358.088049 21.0392 BFGS: 223 17:28:17 -358.215488 20.5113 BFGS: 224 17:28:17 -358.341273 19.9614 BFGS: 225 17:28:18 -358.464614 19.4326 BFGS: 226 17:28:18 -358.586088 18.8798 BFGS: 227 17:28:18 -358.705207 18.3588 BFGS: 228 17:28:18 -358.822044 17.8160 BFGS: 229 17:28:18 -358.936640 17.3120 BFGS: 230 17:28:18 -359.049853 16.7685 BFGS: 231 17:28:18 -359.160688 16.2908 BFGS: 232 17:28:18 -359.271193 15.7553 BFGS: 233 17:28:18 -359.380172 15.3055 BFGS: 234 17:28:18 -359.489230 14.7812 BFGS: 235 17:28:18 -359.597325 14.3574 BFGS: 236 17:28:18 -359.706004 13.8584 BFGS: 237 17:28:18 -359.814063 13.4495 BFGS: 238 17:28:18 -359.922621 12.9821 BFGS: 239 17:28:18 -360.030661 12.5980 BFGS: 240 17:28:19 -360.139235 12.1574 BFGS: 241 17:28:19 -360.247018 11.9585 BFGS: 242 17:28:19 -360.355201 11.8676 BFGS: 243 17:28:19 -360.461632 11.7458 BFGS: 244 17:28:19 -360.567579 11.6366 BFGS: 245 17:28:19 -360.673140 11.4828 BFGS: 246 17:28:19 -360.777450 11.3383 BFGS: 247 17:28:19 -360.881070 11.1454 BFGS: 248 17:28:19 -360.984875 10.9619 BFGS: 249 17:28:19 -361.089006 10.7310 BFGS: 250 17:28:19 -361.195144 10.6593 BFGS: 251 17:28:19 -361.305557 10.4885 BFGS: 252 17:28:19 -361.421268 10.3249 BFGS: 253 17:28:19 -361.546595 10.0513 BFGS: 254 17:28:19 -361.680398 10.1985 BFGS: 255 17:28:19 -361.829726 10.3149 BFGS: 256 17:28:20 -361.987626 10.5478 BFGS: 257 17:28:20 -362.166661 10.3252 BFGS: 258 17:28:20 -362.346276 10.5850 BFGS: 259 17:28:20 -362.542740 10.0958 BFGS: 260 17:28:20 -362.741741 10.1267 BFGS: 261 17:28:20 -362.951023 9.5686 BFGS: 262 17:28:20 -363.164905 9.2767 BFGS: 263 17:28:20 -363.378461 8.5588 BFGS: 264 17:28:20 -363.593862 7.9175 BFGS: 265 17:28:20 -363.795644 6.9138 BFGS: 266 17:28:20 -363.992513 6.2731 BFGS: 267 17:28:20 -364.157954 5.9665 BFGS: 268 17:28:20 -364.313559 5.8484 BFGS: 269 17:28:20 -364.426219 5.6758 BFGS: 270 17:28:20 -364.624186 7.3852 BFGS: 271 17:28:21 -364.865162 7.1465 BFGS: 272 17:28:21 -365.052877 7.0596 BFGS: 273 17:28:21 -365.226735 7.2103 BFGS: 274 17:28:21 -365.384589 7.2333 BFGS: 275 17:28:21 -365.524939 7.1494 BFGS: 276 17:28:21 -365.656881 6.6004 BFGS: 277 17:28:21 -365.777195 5.9875 BFGS: 278 17:28:21 -365.890562 5.0854 BFGS: 279 17:28:21 -365.991971 5.0434 BFGS: 280 17:28:21 -366.082859 5.2487 BFGS: 281 17:28:21 -366.158992 5.4375 BFGS: 282 17:28:21 -366.227543 5.5591 BFGS: 283 17:28:21 -366.286143 5.6446 BFGS: 284 17:28:21 -366.341243 5.5494 BFGS: 285 17:28:21 -366.391096 5.3945 BFGS: 286 17:28:22 -366.441437 4.8902 BFGS: 287 17:28:22 -366.489158 4.3393 BFGS: 288 17:28:22 -366.538558 3.7718 BFGS: 289 17:28:22 -366.575520 3.4865 BFGS: 290 17:28:22 -366.595535 3.4112 BFGS: 291 17:28:22 -366.611816 2.9319 BFGS: 292 17:28:22 -366.622188 2.4960 BFGS: 293 17:28:22 -366.631934 2.1915 BFGS: 294 17:28:22 -366.643783 2.0328 BFGS: 295 17:28:22 -366.653948 2.2369 BFGS: 296 17:28:22 -366.661560 2.0934 BFGS: 297 17:28:22 -366.670141 1.8925 BFGS: 298 17:28:22 -366.680805 1.6841 BFGS: 299 17:28:22 -366.692293 1.6123 BFGS: 300 17:28:23 -366.701307 1.3850 BFGS: 301 17:28:23 -366.707798 1.2201 BFGS: 302 17:28:23 -366.712682 1.1529 BFGS: 303 17:28:23 -366.716082 1.3471 BFGS: 304 17:28:23 -366.718385 1.5040 BFGS: 305 17:28:23 -366.720220 1.6176 BFGS: 306 17:28:23 -366.722257 1.6607 BFGS: 307 17:28:23 -366.724978 1.6141 BFGS: 308 17:28:23 -366.729330 1.4920 BFGS: 309 17:28:23 -366.735986 1.1612 BFGS: 310 17:28:23 -366.742566 0.9841 BFGS: 311 17:28:23 -366.751189 1.0734 BFGS: 312 17:28:23 -366.755352 0.8285 BFGS: 313 17:28:23 -366.758793 0.6407 BFGS: 314 17:28:23 -366.761055 0.6361 BFGS: 315 17:28:24 -366.762746 0.6187 BFGS: 316 17:28:24 -366.763790 0.6189 BFGS: 317 17:28:24 -366.764510 0.5847 BFGS: 318 17:28:24 -366.765206 0.5331 BFGS: 319 17:28:24 -366.766208 0.4497 BFGS: 320 17:28:24 -366.767541 0.4250 BFGS: 321 17:28:24 -366.768940 0.4555 BFGS: 322 17:28:24 -366.769959 0.5276 BFGS: 323 17:28:24 -366.770557 0.5103 BFGS: 324 17:28:24 -366.770890 0.4842 BFGS: 325 17:28:24 -366.771215 0.5234 BFGS: 326 17:28:24 -366.771427 0.5077 BFGS: 327 17:28:24 -366.771615 0.5584 BFGS: 328 17:28:24 -366.771800 0.5655 BFGS: 329 17:28:25 -366.772023 0.5313 BFGS: 330 17:28:25 -366.772288 0.5420 BFGS: 331 17:28:25 -366.772577 0.4840 BFGS: 332 17:28:25 -366.772787 0.3970 BFGS: 333 17:28:25 -366.772929 0.3138 BFGS: 334 17:28:25 -366.773022 0.3074 BFGS: 335 17:28:25 -366.773136 0.3067 BFGS: 336 17:28:25 -366.773365 0.3726 BFGS: 337 17:28:25 -366.773716 0.4456 BFGS: 338 17:28:25 -366.774165 0.4283 BFGS: 339 17:28:25 -366.774525 0.2882 BFGS: 340 17:28:25 -366.774744 0.1610 BFGS: 341 17:28:25 -366.774899 0.1476 BFGS: 342 17:28:25 -366.775043 0.1239 BFGS: 343 17:28:25 -366.775133 0.0698 BFGS: 344 17:28:26 -366.775171 0.0709 BFGS: 345 17:28:26 -366.775178 0.0735 BFGS: 346 17:28:26 -366.775183 0.0753 BFGS: 347 17:28:26 -366.775187 0.0786 BFGS: 348 17:28:26 -366.775192 0.0810 BFGS: 349 17:28:26 -366.775199 0.0795 BFGS: 350 17:28:26 -366.775210 0.0747 BFGS: 351 17:28:26 -366.775224 0.0577 BFGS: 352 17:28:26 -366.775253 0.0411 BFGS: 353 17:28:26 -366.775263 0.0235 BFGS: 354 17:28:26 -366.775266 0.0076 BFGS: 355 17:28:26 -366.775267 0.0041 BFGS: 356 17:28:26 -366.775267 0.0022 BFGS: 357 17:28:26 -366.775267 0.0006 BFGS: 358 17:28:27 -366.775267 0.0002 BFGS: 359 17:28:27 -366.775267 0.0002 BFGS: 360 17:28:27 -366.775267 0.0001 BFGS: 361 17:28:27 -366.775267 0.0000 BFGS: 362 17:28:27 -366.775267 0.0000 BFGS: 363 17:28:27 -366.775267 0.0000 BFGS: 364 17:28:27 -366.775267 0.0000 BFGS: 365 17:28:27 -366.775267 0.0000 BFGS: 366 17:28:27 -366.775267 0.0000 BFGS: 367 17:28:27 -366.775267 0.0000 BFGS: 368 17:28:27 -366.775267 0.0000 BFGS: 369 17:28:27 -366.775267 0.0000 BFGS: 370 17:28:27 -366.775267 0.0000 BFGS: 371 17:28:27 -366.775267 0.0000 BFGS: 372 17:28:28 -366.775267 0.0000 BFGS: 373 17:28:28 -366.775267 0.0000 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 17:28:29 -64.795477 22.5652 BFGS: 1 17:28:29 -70.723112 9.9516 BFGS: 2 17:28:29 -71.528670 12.4274 BFGS: 3 17:28:29 -72.333882 6.8885 BFGS: 4 17:28:29 -72.629926 6.5979 BFGS: 5 17:28:29 -72.894474 4.5708 BFGS: 6 17:28:29 -73.231589 3.3659 BFGS: 7 17:28:29 -73.476505 3.6563 BFGS: 8 17:28:29 -73.694450 3.8316 BFGS: 9 17:28:29 -73.915513 4.0065 BFGS: 10 17:28:29 -74.124885 4.1817 BFGS: 11 17:28:29 -74.443163 3.9113 BFGS: 12 17:28:29 -74.708616 3.8082 BFGS: 13 17:28:29 -74.974089 3.7009 BFGS: 14 17:28:29 -75.239637 3.5955 BFGS: 15 17:28:29 -75.506493 3.4830 BFGS: 16 17:28:29 -75.773235 3.5480 BFGS: 17 17:28:29 -76.044384 4.1733 BFGS: 18 17:28:29 -76.305198 4.9683 BFGS: 19 17:28:29 -76.573949 5.6954 BFGS: 20 17:28:29 -76.819424 6.6325 BFGS: 21 17:28:29 -77.153739 6.9652 BFGS: 22 17:28:29 -77.477794 7.3342 BFGS: 23 17:28:29 -77.806031 7.5709 BFGS: 24 17:28:29 -78.073820 7.8176 BFGS: 25 17:28:29 -78.471288 8.2056 BFGS: 26 17:28:29 -78.859812 8.5001 BFGS: 27 17:28:29 -79.245577 8.7163 BFGS: 28 17:28:29 -79.575870 9.8997 BFGS: 29 17:28:29 -80.034085 9.7657 BFGS: 30 17:28:29 -80.435143 9.4621 BFGS: 31 17:28:29 -80.833430 9.4772 BFGS: 32 17:28:29 -81.233373 9.1996 BFGS: 33 17:28:29 -81.633760 8.9893 BFGS: 34 17:28:29 -82.034099 8.5468 BFGS: 35 17:28:29 -82.434551 8.5243 BFGS: 36 17:28:29 -82.835211 8.3628 BFGS: 37 17:28:29 -83.238114 8.1781 BFGS: 38 17:28:29 -83.643557 7.9778 BFGS: 39 17:28:29 -84.056399 7.6143 BFGS: 40 17:28:29 -84.478037 7.3597 BFGS: 41 17:28:29 -84.912098 6.9631 BFGS: 42 17:28:29 -85.361570 6.6362 BFGS: 43 17:28:29 -85.825428 6.3038 BFGS: 44 17:28:29 -86.298531 6.0308 BFGS: 45 17:28:29 -86.709646 6.2583 BFGS: 46 17:28:29 -87.562926 6.2097 BFGS: 47 17:28:29 -88.663088 6.4810 BFGS: 48 17:28:29 -89.635775 6.8263 BFGS: 49 17:28:29 -90.971530 6.4383 BFGS: 50 17:28:29 -92.305858 7.6447 BFGS: 51 17:28:29 -93.342416 8.9694 BFGS: 52 17:28:29 -94.826212 10.4505 BFGS: 53 17:28:29 -96.354494 11.0636 BFGS: 54 17:28:29 -97.793726 8.3412 BFGS: 55 17:28:29 -99.379585 7.5113 BFGS: 56 17:28:29 -100.802319 9.7206 BFGS: 57 17:28:29 -102.218735 16.5507 BFGS: 58 17:28:29 -103.623640 25.1217 BFGS: 59 17:28:30 -105.050319 35.2580 BFGS: 60 17:28:30 -106.608394 44.6497 BFGS: 61 17:28:30 -108.032661 46.1052 BFGS: 62 17:28:30 -109.797501 43.2296 BFGS: 63 17:28:30 -111.615579 38.0930 BFGS: 64 17:28:30 -113.633100 33.2502 BFGS: 65 17:28:30 -115.892996 29.4865 BFGS: 66 17:28:30 -118.364536 26.6651 BFGS: 67 17:28:30 -120.881519 23.7320 BFGS: 68 17:28:30 -123.314844 20.8364 BFGS: 69 17:28:30 -125.371449 17.3276 BFGS: 70 17:28:30 -127.505321 15.0444 BFGS: 71 17:28:30 -129.376194 14.6940 BFGS: 72 17:28:30 -131.310969 15.2765 BFGS: 73 17:28:30 -133.134423 15.6101 BFGS: 74 17:28:30 -134.950695 15.5690 BFGS: 75 17:28:30 -136.742784 15.3608 BFGS: 76 17:28:30 -138.549915 15.4490 BFGS: 77 17:28:30 -140.344199 16.0273 BFGS: 78 17:28:30 -142.162410 17.3503 BFGS: 79 17:28:30 -143.941302 18.2182 BFGS: 80 17:28:30 -145.721790 18.5791 BFGS: 81 17:28:30 -147.370260 20.9382 BFGS: 82 17:28:30 -149.070780 23.4470 BFGS: 83 17:28:30 -150.518472 23.6013 BFGS: 84 17:28:30 -152.127927 24.0309 BFGS: 85 17:28:30 -153.479030 22.1971 BFGS: 86 17:28:30 -154.846900 19.7008 BFGS: 87 17:28:30 -156.108743 16.9240 BFGS: 88 17:28:30 -157.324542 17.3428 BFGS: 89 17:28:30 -158.527940 16.8244 BFGS: 90 17:28:30 -159.728250 17.0724 BFGS: 91 17:28:30 -160.926698 17.5919 BFGS: 92 17:28:30 -162.031096 19.7364 BFGS: 93 17:28:30 -163.129472 22.0501 BFGS: 94 17:28:30 -164.236812 23.0299 BFGS: 95 17:28:30 -165.438884 24.3268 BFGS: 96 17:28:30 -166.685796 24.5457 BFGS: 97 17:28:30 -167.922656 24.8815 BFGS: 98 17:28:30 -169.190773 24.8075 BFGS: 99 17:28:30 -170.473611 24.6918 BFGS: 100 17:28:30 -171.767726 24.6332 BFGS: 101 17:28:30 -173.061627 25.6188 BFGS: 102 17:28:31 -174.354990 26.4500 BFGS: 103 17:28:31 -175.636225 27.1038 BFGS: 104 17:28:31 -176.876777 27.4499 BFGS: 105 17:28:31 -178.030534 27.3408 BFGS: 106 17:28:31 -179.133168 26.6891 BFGS: 107 17:28:31 -180.221462 25.7538 BFGS: 108 17:28:31 -181.341193 24.7668 BFGS: 109 17:28:31 -182.454520 23.8479 BFGS: 110 17:28:31 -183.475005 23.1596 BFGS: 111 17:28:31 -184.958698 22.6424 BFGS: 112 17:28:31 -186.450005 22.1008 BFGS: 113 17:28:31 -187.961268 21.5374 BFGS: 114 17:28:31 -189.521568 21.1119 BFGS: 115 17:28:31 -191.162360 20.4149 BFGS: 116 17:28:31 -192.817147 20.1153 BFGS: 117 17:28:31 -194.255854 19.9213 BFGS: 118 17:28:31 -196.116035 18.2346 BFGS: 119 17:28:31 -197.946603 16.5537 BFGS: 120 17:28:31 -199.745724 16.4682 BFGS: 121 17:28:31 -201.542143 16.3567 BFGS: 122 17:28:31 -203.359769 16.1509 BFGS: 123 17:28:31 -205.208183 16.0148 BFGS: 124 17:28:31 -207.098613 18.1897 BFGS: 125 17:28:31 -209.026136 20.4152 BFGS: 126 17:28:31 -210.682586 22.2235 BFGS: 127 17:28:31 -212.210884 23.8226 BFGS: 128 17:28:31 -213.671750 25.2033 BFGS: 129 17:28:31 -215.107004 26.5341 BFGS: 130 17:28:31 -216.527745 27.6989 BFGS: 131 17:28:31 -217.942923 28.9027 BFGS: 132 17:28:31 -219.346307 29.8296 BFGS: 133 17:28:31 -220.744515 30.9324 BFGS: 134 17:28:31 -222.129743 31.7538 BFGS: 135 17:28:31 -223.510816 32.7317 BFGS: 136 17:28:32 -224.893416 33.5688 BFGS: 137 17:28:32 -226.283189 34.4707 BFGS: 138 17:28:32 -227.684666 35.3829 BFGS: 139 17:28:32 -229.108371 36.9057 BFGS: 140 17:28:32 -230.543243 38.6469 BFGS: 141 17:28:32 -232.015232 41.0055 BFGS: 142 17:28:32 -233.500779 42.7664 BFGS: 143 17:28:32 -235.032597 44.7949 BFGS: 144 17:28:32 -236.586607 46.6491 BFGS: 145 17:28:32 -238.200989 48.0236 BFGS: 146 17:28:32 -239.826649 49.9159 BFGS: 147 17:28:32 -241.520222 50.2936 BFGS: 148 17:28:32 -243.198288 53.3185 BFGS: 149 17:28:32 -244.919113 57.6831 BFGS: 150 17:28:32 -246.599032 62.5779 BFGS: 151 17:28:32 -248.277925 67.2180 BFGS: 152 17:28:32 -249.882905 72.1522 BFGS: 153 17:28:32 -251.460409 76.9095 BFGS: 154 17:28:32 -252.948028 80.6157 BFGS: 155 17:28:32 -254.403951 86.2889 BFGS: 156 17:28:32 -255.812306 87.1962 BFGS: 157 17:28:32 -257.216601 92.0076 BFGS: 158 17:28:32 -258.633182 92.9597 BFGS: 159 17:28:32 -260.085098 94.4344 BFGS: 160 17:28:33 -261.522229 94.5930 BFGS: 161 17:28:33 -263.011219 94.2668 BFGS: 162 17:28:33 -264.516539 93.0394 BFGS: 163 17:28:33 -266.041460 91.4413 BFGS: 164 17:28:33 -267.504379 88.9814 BFGS: 165 17:28:33 -268.988933 86.6749 BFGS: 166 17:28:33 -270.491076 83.6801 BFGS: 167 17:28:33 -272.059339 81.0162 BFGS: 168 17:28:33 -273.787075 77.3850 BFGS: 169 17:28:33 -275.414682 74.7569 BFGS: 170 17:28:33 -277.339597 71.1609 BFGS: 171 17:28:33 -279.325509 67.8540 BFGS: 172 17:28:33 -281.584513 64.0567 BFGS: 173 17:28:33 -284.242962 60.1219 BFGS: 174 17:28:33 -287.157041 55.0426 BFGS: 175 17:28:33 -290.226914 50.7781 BFGS: 176 17:28:33 -292.606703 45.8602 BFGS: 177 17:28:33 -294.685402 42.3260 BFGS: 178 17:28:33 -296.509910 38.6001 BFGS: 179 17:28:33 -298.119189 35.5468 BFGS: 180 17:28:33 -299.722938 32.7470 BFGS: 181 17:28:34 -301.250506 30.0884 BFGS: 182 17:28:34 -302.874155 28.0069 BFGS: 183 17:28:34 -304.438897 25.9826 BFGS: 184 17:28:34 -305.934958 24.6379 BFGS: 185 17:28:34 -307.382488 23.2897 BFGS: 186 17:28:34 -308.839735 22.1936 BFGS: 187 17:28:34 -310.307063 21.0102 BFGS: 188 17:28:34 -311.793809 19.8581 BFGS: 189 17:28:34 -313.276087 18.5474 BFGS: 190 17:28:34 -314.722152 17.9773 BFGS: 191 17:28:34 -316.081964 17.4820 BFGS: 192 17:28:34 -317.325460 16.7646 BFGS: 193 17:28:34 -318.475172 15.7247 BFGS: 194 17:28:34 -319.579714 15.4072 BFGS: 195 17:28:34 -320.670463 15.4960 BFGS: 196 17:28:34 -321.759046 15.0757 BFGS: 197 17:28:34 -322.867987 15.5908 BFGS: 198 17:28:34 -323.993602 19.3356 BFGS: 199 17:28:34 -325.020755 22.6074 BFGS: 200 17:28:34 -325.999715 25.2922 BFGS: 201 17:28:34 -326.942526 27.1993 BFGS: 202 17:28:34 -327.860202 28.2838 BFGS: 203 17:28:35 -328.864027 28.1024 BFGS: 204 17:28:35 -330.012304 27.0367 BFGS: 205 17:28:35 -331.076085 25.7164 BFGS: 206 17:28:35 -332.105774 24.4145 BFGS: 207 17:28:35 -333.075547 22.9531 BFGS: 208 17:28:35 -333.975240 21.5370 BFGS: 209 17:28:35 -334.783665 19.7984 BFGS: 210 17:28:35 -335.507276 17.7816 BFGS: 211 17:28:35 -336.154481 14.8486 BFGS: 212 17:28:35 -336.645841 14.4205 BFGS: 213 17:28:35 -337.171895 14.3369 BFGS: 214 17:28:35 -337.639610 13.9195 BFGS: 215 17:28:35 -338.061901 14.2279 BFGS: 216 17:28:35 -338.443169 14.5826 BFGS: 217 17:28:35 -338.780236 14.3351 BFGS: 218 17:28:35 -339.091931 14.0393 BFGS: 219 17:28:35 -339.389153 13.6433 BFGS: 220 17:28:35 -339.681112 13.3778 BFGS: 221 17:28:35 -339.970232 13.1326 BFGS: 222 17:28:35 -340.259615 12.9762 BFGS: 223 17:28:35 -340.550803 12.8505 BFGS: 224 17:28:36 -340.845265 12.7614 BFGS: 225 17:28:36 -341.144904 12.6812 BFGS: 226 17:28:36 -341.447733 12.6080 BFGS: 227 17:28:36 -341.755856 12.5226 BFGS: 228 17:28:36 -342.069536 12.4239 BFGS: 229 17:28:36 -342.390742 12.3056 BFGS: 230 17:28:36 -342.724682 12.1652 BFGS: 231 17:28:36 -343.082226 11.9939 BFGS: 232 17:28:36 -343.462116 11.7118 BFGS: 233 17:28:36 -343.904734 11.1235 BFGS: 234 17:28:36 -344.289690 10.7307 BFGS: 235 17:28:36 -344.644368 10.2057 BFGS: 236 17:28:36 -344.979379 9.9442 BFGS: 237 17:28:36 -345.297722 10.2093 BFGS: 238 17:28:36 -345.600437 10.4098 BFGS: 239 17:28:36 -345.881775 10.5581 BFGS: 240 17:28:36 -346.149490 10.6321 BFGS: 241 17:28:36 -346.409574 10.6567 BFGS: 242 17:28:36 -346.666533 10.6158 BFGS: 243 17:28:36 -346.923163 10.5399 BFGS: 244 17:28:37 -347.179853 10.4021 BFGS: 245 17:28:37 -347.438269 10.2383 BFGS: 246 17:28:37 -347.697538 10.0240 BFGS: 247 17:28:37 -347.959035 9.7771 BFGS: 248 17:28:37 -348.221605 9.4937 BFGS: 249 17:28:37 -348.485161 9.1769 BFGS: 250 17:28:37 -348.749056 8.8869 BFGS: 251 17:28:37 -349.010526 8.6380 BFGS: 252 17:28:37 -349.271556 8.5957 BFGS: 253 17:28:37 -349.528348 8.8470 BFGS: 254 17:28:37 -349.783430 9.2146 BFGS: 255 17:28:37 -350.034643 9.4709 BFGS: 256 17:28:37 -350.283996 9.8127 BFGS: 257 17:28:37 -350.530512 10.0889 BFGS: 258 17:28:37 -350.775023 10.4145 BFGS: 259 17:28:37 -351.017377 10.6890 BFGS: 260 17:28:37 -351.258531 10.9957 BFGS: 261 17:28:37 -351.498391 11.2598 BFGS: 262 17:28:37 -351.737387 11.5589 BFGS: 263 17:28:37 -351.976270 11.7929 BFGS: 264 17:28:38 -352.214566 12.0642 BFGS: 265 17:28:38 -352.453329 12.2500 BFGS: 266 17:28:38 -352.692084 12.4846 BFGS: 267 17:28:38 -352.930653 12.5940 BFGS: 268 17:28:38 -353.169523 12.7774 BFGS: 269 17:28:38 -353.407851 12.7778 BFGS: 270 17:28:38 -353.645775 12.8819 BFGS: 271 17:28:38 -353.882294 12.7408 BFGS: 272 17:28:38 -354.117852 12.7200 BFGS: 273 17:28:38 -354.350063 12.4183 BFGS: 274 17:28:38 -354.580686 12.2306 BFGS: 275 17:28:38 -354.806640 11.7540 BFGS: 276 17:28:38 -355.028376 11.3776 BFGS: 277 17:28:38 -355.245275 10.7068 BFGS: 278 17:28:38 -355.456340 10.1354 BFGS: 279 17:28:38 -355.660710 9.2734 BFGS: 280 17:28:38 -355.857798 8.5408 BFGS: 281 17:28:38 -356.047155 7.5003 BFGS: 282 17:28:38 -356.227620 6.6897 BFGS: 283 17:28:38 -356.400619 6.4809 BFGS: 284 17:28:39 -356.563988 6.3878 BFGS: 285 17:28:39 -356.719714 6.7459 BFGS: 286 17:28:39 -356.857232 7.0510 BFGS: 287 17:28:39 -356.990805 7.4400 BFGS: 288 17:28:39 -357.110103 7.5373 BFGS: 289 17:28:39 -357.233059 7.7045 BFGS: 290 17:28:39 -357.346814 7.5161 BFGS: 291 17:28:39 -357.472613 7.2580 BFGS: 292 17:28:39 -357.601484 6.5146 BFGS: 293 17:28:39 -357.740144 6.0776 BFGS: 294 17:28:39 -357.862239 5.8157 BFGS: 295 17:28:39 -357.969978 5.5594 BFGS: 296 17:28:39 -358.073179 5.4378 BFGS: 297 17:28:39 -358.184731 5.1055 BFGS: 298 17:28:39 -358.274228 4.5917 BFGS: 299 17:28:39 -358.351256 4.7413 BFGS: 300 17:28:39 -358.423054 5.8600 BFGS: 301 17:28:39 -358.487152 6.3502 BFGS: 302 17:28:39 -358.550611 6.7356 BFGS: 303 17:28:39 -358.602180 6.2921 BFGS: 304 17:28:40 -358.651143 5.5393 BFGS: 305 17:28:40 -358.706528 5.2324 BFGS: 306 17:28:40 -358.770203 4.6212 BFGS: 307 17:28:40 -358.834851 4.1886 BFGS: 308 17:28:40 -358.895830 3.6369 BFGS: 309 17:28:40 -358.950239 3.0330 BFGS: 310 17:28:40 -358.997391 2.5009 BFGS: 311 17:28:40 -359.039965 2.0474 BFGS: 312 17:28:40 -359.076203 2.2436 BFGS: 313 17:28:40 -359.110558 2.7345 BFGS: 314 17:28:40 -359.137129 3.3445 BFGS: 315 17:28:40 -359.160818 4.1676 BFGS: 316 17:28:40 -359.180218 4.8367 BFGS: 317 17:28:40 -359.211075 5.4575 BFGS: 318 17:28:40 -359.244252 6.2748 BFGS: 319 17:28:40 -359.283129 6.9794 BFGS: 320 17:28:40 -359.326547 7.7621 BFGS: 321 17:28:40 -359.375270 8.4992 BFGS: 322 17:28:40 -359.425154 9.1035 BFGS: 323 17:28:41 -359.479059 9.6479 BFGS: 324 17:28:41 -359.535801 10.1138 BFGS: 325 17:28:41 -359.596111 10.5461 BFGS: 326 17:28:41 -359.659109 10.9291 BFGS: 327 17:28:41 -359.725570 11.2835 BFGS: 328 17:28:41 -359.794606 11.6037 BFGS: 329 17:28:41 -359.867037 11.8949 BFGS: 330 17:28:41 -359.942052 12.1586 BFGS: 331 17:28:41 -360.019832 12.4130 BFGS: 332 17:28:41 -360.100602 12.6377 BFGS: 333 17:28:41 -360.184097 12.8535 BFGS: 334 17:28:41 -360.270904 13.0435 BFGS: 335 17:28:41 -360.360349 13.2322 BFGS: 336 17:28:41 -360.451126 13.4093 BFGS: 337 17:28:41 -360.550328 13.5633 BFGS: 338 17:28:41 -360.637538 13.7938 BFGS: 339 17:28:41 -360.749429 13.7890 BFGS: 340 17:28:41 -360.833641 14.0524 BFGS: 341 17:28:41 -360.942336 14.1652 BFGS: 342 17:28:41 -361.046251 14.3619 BFGS: 343 17:28:42 -361.159398 14.5177 BFGS: 344 17:28:42 -361.275051 14.7050 BFGS: 345 17:28:42 -361.398534 14.8428 BFGS: 346 17:28:42 -361.516788 15.0031 BFGS: 347 17:28:42 -361.650211 15.0456 BFGS: 348 17:28:42 -361.765779 15.2222 BFGS: 349 17:28:42 -361.907043 15.1982 BFGS: 350 17:28:42 -362.035375 15.2857 BFGS: 351 17:28:42 -362.180470 15.1827 BFGS: 352 17:28:42 -362.319807 15.1519 BFGS: 353 17:28:42 -362.476743 14.8507 BFGS: 354 17:28:42 -362.603166 14.8000 BFGS: 355 17:28:42 -362.768280 14.2222 BFGS: 356 17:28:42 -362.884107 14.1152 BFGS: 357 17:28:42 -363.038729 13.5347 BFGS: 358 17:28:42 -363.161685 13.1809 BFGS: 359 17:28:42 -363.301873 12.7847 BFGS: 360 17:28:42 -363.419764 13.0556 BFGS: 361 17:28:42 -363.546263 12.7322 BFGS: 362 17:28:42 -363.652148 12.6406 BFGS: 363 17:28:43 -363.766141 11.8165 BFGS: 364 17:28:43 -363.871841 10.2011 BFGS: 365 17:28:43 -363.974318 8.5783 BFGS: 366 17:28:43 -364.103542 6.8683 BFGS: 367 17:28:43 -364.288555 7.5570 BFGS: 368 17:28:43 -364.439643 7.9476 BFGS: 369 17:28:43 -364.565941 7.7883 BFGS: 370 17:28:43 -364.687624 7.5680 BFGS: 371 17:28:43 -364.789437 6.9852 BFGS: 372 17:28:43 -364.885625 6.5192 BFGS: 373 17:28:43 -364.981419 5.9877 BFGS: 374 17:28:43 -365.073622 5.5302 BFGS: 375 17:28:43 -365.164470 5.0879 BFGS: 376 17:28:43 -365.252576 4.6909 BFGS: 377 17:28:43 -365.338394 4.6504 BFGS: 378 17:28:43 -365.421724 4.8599 BFGS: 379 17:28:43 -365.502745 5.0328 BFGS: 380 17:28:43 -365.581509 5.2531 BFGS: 381 17:28:43 -365.658300 5.4317 BFGS: 382 17:28:43 -365.732870 5.6444 BFGS: 383 17:28:44 -365.805546 5.8041 BFGS: 384 17:28:44 -365.876176 5.9864 BFGS: 385 17:28:44 -365.945306 6.1099 BFGS: 386 17:28:44 -366.011909 6.2375 BFGS: 387 17:28:44 -366.077014 6.3064 BFGS: 388 17:28:44 -366.139629 6.3571 BFGS: 389 17:28:44 -366.199830 6.3234 BFGS: 390 17:28:44 -366.257370 6.2429 BFGS: 391 17:28:44 -366.312680 6.0144 BFGS: 392 17:28:44 -366.359311 5.7252 BFGS: 393 17:28:44 -366.403849 5.2780 BFGS: 394 17:28:44 -366.450374 4.7916 BFGS: 395 17:28:44 -366.503850 4.1307 BFGS: 396 17:28:44 -366.549085 3.6549 BFGS: 397 17:28:44 -366.583218 3.3443 BFGS: 398 17:28:44 -366.607892 3.0724 BFGS: 399 17:28:44 -366.622835 2.7838 BFGS: 400 17:28:44 -366.630239 2.6744 BFGS: 401 17:28:44 -366.640057 2.6783 BFGS: 402 17:28:45 -366.647677 2.6423 BFGS: 403 17:28:45 -366.654026 2.8059 BFGS: 404 17:28:45 -366.661201 2.8116 BFGS: 405 17:28:45 -366.668807 2.9094 BFGS: 406 17:28:45 -366.675419 2.9241 BFGS: 407 17:28:45 -366.680264 2.9633 BFGS: 408 17:28:45 -366.683930 2.9983 BFGS: 409 17:28:45 -366.686426 3.0477 BFGS: 410 17:28:45 -366.688654 3.0592 BFGS: 411 17:28:45 -366.691094 3.0617 BFGS: 412 17:28:45 -366.694746 3.0256 BFGS: 413 17:28:45 -366.699476 2.9982 BFGS: 414 17:28:45 -366.705549 3.0860 BFGS: 415 17:28:45 -366.712399 3.1327 BFGS: 416 17:28:45 -366.719416 3.1621 BFGS: 417 17:28:45 -366.727047 3.1642 BFGS: 418 17:28:45 -366.734623 3.1533 BFGS: 419 17:28:45 -366.742642 3.1661 BFGS: 420 17:28:45 -366.750378 3.2169 BFGS: 421 17:28:45 -366.758719 3.2600 BFGS: 422 17:28:46 -366.765996 3.3113 BFGS: 423 17:28:46 -366.774829 3.3356 BFGS: 424 17:28:46 -366.780723 3.3928 BFGS: 425 17:28:46 -366.788424 3.4091 BFGS: 426 17:28:46 -366.794140 3.4424 BFGS: 427 17:28:46 -366.800880 3.4369 BFGS: 428 17:28:46 -366.806038 3.4377 BFGS: 429 17:28:46 -366.810182 3.3751 BFGS: 430 17:28:46 -366.814026 3.3725 BFGS: 431 17:28:46 -366.817034 3.3560 BFGS: 432 17:28:46 -366.820979 3.3772 BFGS: 433 17:28:46 -366.827900 3.4321 BFGS: 434 17:28:46 -366.839147 3.5374 BFGS: 435 17:28:46 -366.847191 3.6041 BFGS: 436 17:28:46 -366.854768 3.6508 BFGS: 437 17:28:46 -366.862325 3.6769 BFGS: 438 17:28:46 -366.869948 3.6836 BFGS: 439 17:28:46 -366.877728 3.6703 BFGS: 440 17:28:46 -366.885710 3.6378 BFGS: 441 17:28:47 -366.893921 3.5872 BFGS: 442 17:28:47 -366.902394 3.5187 BFGS: 443 17:28:47 -366.911127 3.4334 BFGS: 444 17:28:47 -366.920098 3.3325 BFGS: 445 17:28:47 -366.929200 3.2186 BFGS: 446 17:28:47 -366.938590 3.0868 BFGS: 447 17:28:47 -366.947483 2.9567 BFGS: 448 17:28:47 -366.957908 2.7680 BFGS: 449 17:28:47 -366.965325 2.7188 BFGS: 450 17:28:47 -366.974002 2.7030 BFGS: 451 17:28:47 -366.982205 2.6909 BFGS: 452 17:28:47 -366.990244 2.6828 BFGS: 453 17:28:47 -366.997869 2.6802 BFGS: 454 17:28:47 -367.005070 2.6828 BFGS: 455 17:28:47 -367.011731 2.6914 BFGS: 456 17:28:47 -367.017856 2.7039 BFGS: 457 17:28:47 -367.023495 2.7217 BFGS: 458 17:28:47 -367.028754 2.7383 BFGS: 459 17:28:47 -367.033829 2.7543 BFGS: 460 17:28:47 -367.038760 2.7658 BFGS: 461 17:28:48 -367.044089 2.7676 BFGS: 462 17:28:48 -367.048854 2.7709 BFGS: 463 17:28:48 -367.055163 2.7514 BFGS: 464 17:28:48 -367.060335 2.7387 BFGS: 465 17:28:48 -367.066544 2.7098 BFGS: 466 17:28:48 -367.073237 2.6649 BFGS: 467 17:28:48 -367.080642 2.6085 BFGS: 468 17:28:48 -367.088656 2.5301 BFGS: 469 17:28:48 -367.097283 2.4405 BFGS: 470 17:28:48 -367.106432 2.3277 BFGS: 471 17:28:48 -367.115977 2.2049 BFGS: 472 17:28:48 -367.125676 2.0518 BFGS: 473 17:28:48 -367.135612 1.8870 BFGS: 474 17:28:48 -367.144792 1.7003 BFGS: 475 17:28:48 -367.154630 1.4701 BFGS: 476 17:28:48 -367.161368 1.2773 BFGS: 477 17:28:48 -367.169680 0.9517 BFGS: 478 17:28:48 -367.174100 0.7343 BFGS: 479 17:28:48 -367.177796 0.5560 BFGS: 480 17:28:49 -367.179323 0.6036 BFGS: 481 17:28:49 -367.180501 0.5862 BFGS: 482 17:28:49 -367.181505 0.4559 BFGS: 483 17:28:49 -367.181897 0.4068 BFGS: 484 17:28:49 -367.182093 0.4124 BFGS: 485 17:28:49 -367.182381 0.4405 BFGS: 486 17:28:49 -367.182919 0.4742 BFGS: 487 17:28:49 -367.183574 0.4200 BFGS: 488 17:28:49 -367.184413 0.3751 BFGS: 489 17:28:49 -367.185342 0.4217 BFGS: 490 17:28:49 -367.186672 0.4569 BFGS: 491 17:28:49 -367.188223 0.4720 BFGS: 492 17:28:49 -367.189916 0.4482 BFGS: 493 17:28:49 -367.191521 0.4071 BFGS: 494 17:28:49 -367.192966 0.3630 BFGS: 495 17:28:49 -367.194494 0.2770 BFGS: 496 17:28:49 -367.195206 0.2622 BFGS: 497 17:28:49 -367.196148 0.2745 BFGS: 498 17:28:49 -367.197212 0.2908 BFGS: 499 17:28:49 -367.197782 0.2579 BFGS: 500 17:28:50 -367.198264 0.1782 BFGS: 501 17:28:50 -367.198506 0.1632 BFGS: 502 17:28:50 -367.198790 0.1318 BFGS: 503 17:28:50 -367.199094 0.1007 BFGS: 504 17:28:50 -367.199336 0.0949 BFGS: 505 17:28:50 -367.199610 0.0639 BFGS: 506 17:28:50 -367.199771 0.1319 BFGS: 507 17:28:50 -367.199963 0.1336 BFGS: 508 17:28:50 -367.200098 0.1818 BFGS: 509 17:28:50 -367.200463 0.1898 BFGS: 510 17:28:50 -367.200983 0.2066 BFGS: 511 17:28:50 -367.201843 0.1639 BFGS: 512 17:28:50 -367.202260 0.3097 BFGS: 513 17:28:50 -367.202976 0.3759 BFGS: 514 17:28:50 -367.203957 0.3762 BFGS: 515 17:28:50 -367.205130 0.3591 BFGS: 516 17:28:50 -367.205752 0.4190 BFGS: 517 17:28:50 -367.206647 0.4407 BFGS: 518 17:28:50 -367.207228 0.4586 BFGS: 519 17:28:50 -367.208339 0.3917 BFGS: 520 17:28:51 -367.209789 0.3034 BFGS: 521 17:28:51 -367.210833 0.2313 BFGS: 522 17:28:51 -367.211429 0.3183 BFGS: 523 17:28:51 -367.212480 0.1924 BFGS: 524 17:28:51 -367.213117 0.2108 BFGS: 525 17:28:51 -367.213860 0.1563 BFGS: 526 17:28:51 -367.214288 0.1347 BFGS: 527 17:28:51 -367.214543 0.1365 BFGS: 528 17:28:51 -367.214761 0.0704 BFGS: 529 17:28:51 -367.214832 0.0419 BFGS: 530 17:28:51 -367.214868 0.0197 BFGS: 531 17:28:51 -367.214877 0.0176 BFGS: 532 17:28:51 -367.214881 0.0099 BFGS: 533 17:28:51 -367.214882 0.0055 BFGS: 534 17:28:51 -367.214883 0.0036 BFGS: 535 17:28:51 -367.214883 0.0024 BFGS: 536 17:28:51 -367.214883 0.0010 BFGS: 537 17:28:51 -367.214883 0.0005 BFGS: 538 17:28:51 -367.214883 0.0002 BFGS: 539 17:28:51 -367.214883 0.0001 BFGS: 540 17:28:52 -367.214883 0.0000 BFGS: 541 17:28:52 -367.214883 0.0000 BFGS: 542 17:28:52 -367.214883 0.0000 BFGS: 543 17:28:52 -367.214883 0.0000 BFGS: 544 17:28:52 -367.214883 0.0000 BFGS: 545 17:28:52 -367.214883 0.0000 BFGS: 546 17:28:52 -367.214883 0.0000 BFGS: 547 17:28:52 -367.214883 0.0000 BFGS: 548 17:28:52 -367.214883 0.0000 BFGS: 549 17:28:52 -367.214883 0.0000 BFGS: 550 17:28:52 -367.214883 0.0000 BFGS: 551 17:28:52 -367.214883 0.0000 BFGS: 552 17:28:52 -367.214883 0.0000 BFGS: 553 17:28:52 -367.214883 0.0000 BFGS: 554 17:28:52 -367.214883 0.0000 BFGS: 555 17:28:52 -367.214883 0.0000 BFGS: 556 17:28:52 -367.214883 0.0000 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 17:28:53 -70.515297 43.6227 BFGS: 1 17:28:53 -77.578164 24.2121 BFGS: 2 17:28:53 -81.684016 24.3718 BFGS: 3 17:28:53 -84.392498 20.6163 BFGS: 4 17:28:53 -86.027793 15.8104 BFGS: 5 17:28:53 -88.096840 6.6579 BFGS: 6 17:28:53 -89.315043 4.4395 BFGS: 7 17:28:53 -90.364553 4.3586 BFGS: 8 17:28:54 -91.247017 5.0434 BFGS: 9 17:28:54 -92.011293 5.4915 BFGS: 10 17:28:54 -92.726990 5.8686 BFGS: 11 17:28:54 -93.423120 6.2062 BFGS: 12 17:28:54 -94.116419 6.5193 BFGS: 13 17:28:54 -94.813001 6.8071 BFGS: 14 17:28:54 -95.513543 7.3155 BFGS: 15 17:28:54 -96.215607 8.0562 BFGS: 16 17:28:54 -96.917938 8.8711 BFGS: 17 17:28:54 -97.619552 9.6878 BFGS: 18 17:28:54 -98.318678 10.9889 BFGS: 19 17:28:54 -99.015858 12.6063 BFGS: 20 17:28:54 -99.706332 14.2689 BFGS: 21 17:28:54 -100.394394 15.8108 BFGS: 22 17:28:54 -101.079199 17.3441 BFGS: 23 17:28:54 -101.765339 18.8551 BFGS: 24 17:28:54 -102.444794 20.7701 BFGS: 25 17:28:54 -103.154431 21.7487 BFGS: 26 17:28:54 -104.072517 21.4744 BFGS: 27 17:28:54 -105.108843 22.8278 BFGS: 28 17:28:54 -106.433391 22.7104 BFGS: 29 17:28:54 -108.023971 23.4608 BFGS: 30 17:28:54 -109.762177 23.4929 BFGS: 31 17:28:54 -111.389338 23.2863 BFGS: 32 17:28:54 -112.707897 23.3576 BFGS: 33 17:28:54 -113.977943 23.1451 BFGS: 34 17:28:54 -115.240100 22.8717 BFGS: 35 17:28:54 -116.426905 22.7717 BFGS: 36 17:28:54 -117.585213 23.9180 BFGS: 37 17:28:54 -118.791940 29.8249 BFGS: 38 17:28:54 -119.996568 35.1553 BFGS: 39 17:28:54 -121.252106 40.0425 BFGS: 40 17:28:54 -122.562233 43.9288 BFGS: 41 17:28:54 -123.711306 45.3382 BFGS: 42 17:28:54 -124.867284 47.2743 BFGS: 43 17:28:54 -126.001359 50.4787 BFGS: 44 17:28:54 -127.152331 54.0788 BFGS: 45 17:28:54 -128.293002 57.0858 BFGS: 46 17:28:54 -129.434783 59.7338 BFGS: 47 17:28:54 -130.545539 61.4185 BFGS: 48 17:28:54 -131.633564 62.2810 BFGS: 49 17:28:54 -132.668210 61.6621 BFGS: 50 17:28:54 -133.656536 60.1368 BFGS: 51 17:28:54 -134.609958 57.5056 BFGS: 52 17:28:54 -135.507028 63.0696 BFGS: 53 17:28:54 -136.582820 71.5041 BFGS: 54 17:28:54 -137.721098 78.4291 BFGS: 55 17:28:55 -138.710442 88.1246 BFGS: 56 17:28:55 -139.722282 97.6470 BFGS: 57 17:28:55 -140.785030 107.9304 BFGS: 58 17:28:55 -141.813784 112.9382 BFGS: 59 17:28:55 -142.819388 121.3289 BFGS: 60 17:28:55 -144.070398 127.7486 BFGS: 61 17:28:55 -145.421740 133.6829 BFGS: 62 17:28:55 -146.837023 141.4069 BFGS: 63 17:28:55 -148.412947 146.2736 BFGS: 64 17:28:55 -150.070599 151.4320 BFGS: 65 17:28:55 -151.821075 154.7491 BFGS: 66 17:28:55 -153.578245 155.2352 BFGS: 67 17:28:55 -155.291753 153.9351 BFGS: 68 17:28:55 -157.266493 151.5914 BFGS: 69 17:28:55 -159.270931 146.3110 BFGS: 70 17:28:55 -161.319129 141.4976 BFGS: 71 17:28:55 -163.421677 137.2591 BFGS: 72 17:28:55 -165.637136 128.7783 BFGS: 73 17:28:55 -167.913694 125.0690 BFGS: 74 17:28:55 -170.539370 117.5948 BFGS: 75 17:28:55 -172.979821 111.6502 BFGS: 76 17:28:55 -175.693573 106.3813 BFGS: 77 17:28:55 -178.696151 99.7289 BFGS: 78 17:28:55 -182.436429 92.4161 BFGS: 79 17:28:55 -186.071768 84.8394 BFGS: 80 17:28:55 -190.067425 77.5331 BFGS: 81 17:28:55 -193.776006 70.1723 BFGS: 82 17:28:55 -197.403529 63.7475 BFGS: 83 17:28:55 -200.596978 57.6102 BFGS: 84 17:28:55 -203.766120 51.7393 BFGS: 85 17:28:55 -206.290797 46.4284 BFGS: 86 17:28:55 -208.653390 42.0445 BFGS: 87 17:28:56 -210.462441 38.5386 BFGS: 88 17:28:56 -212.159501 35.6550 BFGS: 89 17:28:56 -213.638196 33.7204 BFGS: 90 17:28:56 -215.035969 31.4595 BFGS: 91 17:28:56 -216.370366 29.6137 BFGS: 92 17:28:56 -217.667213 27.5011 BFGS: 93 17:28:56 -218.966323 25.4123 BFGS: 94 17:28:56 -220.285363 23.1156 BFGS: 95 17:28:56 -221.671259 21.7964 BFGS: 96 17:28:56 -223.055075 20.7139 BFGS: 97 17:28:56 -224.462513 19.7057 BFGS: 98 17:28:56 -225.805806 18.7551 BFGS: 99 17:28:56 -227.147693 17.9712 BFGS: 100 17:28:56 -228.440903 17.3486 BFGS: 101 17:28:56 -229.742768 17.0258 BFGS: 102 17:28:56 -231.029262 16.8055 BFGS: 103 17:28:56 -232.307928 16.6719 BFGS: 104 17:28:56 -233.552642 16.5921 BFGS: 105 17:28:56 -234.765402 16.8040 BFGS: 106 17:28:56 -235.936179 16.9989 BFGS: 107 17:28:56 -237.071858 17.1751 BFGS: 108 17:28:56 -238.173086 17.3932 BFGS: 109 17:28:56 -239.253714 17.8828 BFGS: 110 17:28:56 -240.309049 18.4705 BFGS: 111 17:28:56 -241.359619 19.0629 BFGS: 112 17:28:56 -242.407033 19.6899 BFGS: 113 17:28:56 -243.473916 20.2044 BFGS: 114 17:28:57 -244.521862 20.9570 BFGS: 115 17:28:57 -245.627268 21.0875 BFGS: 116 17:28:57 -246.731186 21.2477 BFGS: 117 17:28:57 -247.830522 21.4224 BFGS: 118 17:28:57 -248.951175 21.6201 BFGS: 119 17:28:57 -250.070991 21.8796 BFGS: 120 17:28:57 -251.216667 22.1687 BFGS: 121 17:28:57 -252.382671 23.4438 BFGS: 122 17:28:57 -253.574497 24.8144 BFGS: 123 17:28:57 -254.786991 26.2199 BFGS: 124 17:28:57 -256.001604 27.6214 BFGS: 125 17:28:57 -257.197652 28.4961 BFGS: 126 17:28:57 -258.413700 29.5779 BFGS: 127 17:28:57 -259.598261 30.0187 BFGS: 128 17:28:57 -260.827773 30.6167 BFGS: 129 17:28:57 -262.039437 31.0248 BFGS: 130 17:28:57 -263.286590 31.3611 BFGS: 131 17:28:57 -264.532715 31.5855 BFGS: 132 17:28:57 -265.803022 31.5816 BFGS: 133 17:28:57 -267.071779 31.4237 BFGS: 134 17:28:57 -268.358648 30.8428 BFGS: 135 17:28:57 -269.629801 30.1333 BFGS: 136 17:28:57 -270.905120 28.9578 BFGS: 137 17:28:57 -272.128497 28.0052 BFGS: 138 17:28:57 -273.371104 28.7807 BFGS: 139 17:28:57 -274.517266 30.0325 BFGS: 140 17:28:57 -275.751843 29.8059 BFGS: 141 17:28:58 -276.851861 30.7890 BFGS: 142 17:28:58 -278.042908 30.3662 BFGS: 143 17:28:58 -279.184514 30.6407 BFGS: 144 17:28:58 -280.362364 30.2684 BFGS: 145 17:28:58 -281.541798 30.1640 BFGS: 146 17:28:58 -282.739784 29.6984 BFGS: 147 17:28:58 -283.951084 29.3878 BFGS: 148 17:28:58 -285.179765 28.8146 BFGS: 149 17:28:58 -286.428273 28.3428 BFGS: 150 17:28:58 -287.699151 27.7111 BFGS: 151 17:28:58 -288.996806 27.6617 BFGS: 152 17:28:58 -290.322749 28.6291 BFGS: 153 17:28:58 -291.680481 29.5752 BFGS: 154 17:28:58 -293.068344 30.5762 BFGS: 155 17:28:58 -294.492708 31.5107 BFGS: 156 17:28:58 -295.917891 32.5274 BFGS: 157 17:28:58 -297.356340 33.3714 BFGS: 158 17:28:58 -298.733349 34.3329 BFGS: 159 17:28:58 -300.431214 34.5151 BFGS: 160 17:28:58 -301.900635 35.1120 BFGS: 161 17:28:58 -303.991864 34.8116 BFGS: 162 17:28:58 -305.772550 34.2607 BFGS: 163 17:28:58 -307.752719 32.7361 BFGS: 164 17:28:59 -309.537694 30.9990 BFGS: 165 17:28:59 -311.347342 30.2604 BFGS: 166 17:28:59 -312.984273 29.4163 BFGS: 167 17:28:59 -314.449086 28.5421 BFGS: 168 17:28:59 -315.785901 25.8648 BFGS: 169 17:28:59 -317.027383 23.8611 BFGS: 170 17:28:59 -318.193259 22.2856 BFGS: 171 17:28:59 -319.321734 22.2076 BFGS: 172 17:28:59 -320.414182 23.4854 BFGS: 173 17:28:59 -321.496930 23.1749 BFGS: 174 17:28:59 -322.538866 21.6589 BFGS: 175 17:28:59 -323.685549 19.0173 BFGS: 176 17:28:59 -324.752250 19.3546 BFGS: 177 17:28:59 -325.780689 18.6962 BFGS: 178 17:28:59 -326.698520 16.3935 BFGS: 179 17:28:59 -327.623999 13.9855 BFGS: 180 17:28:59 -328.493543 13.2615 BFGS: 181 17:28:59 -329.317520 13.2507 BFGS: 182 17:28:59 -330.177832 11.8358 BFGS: 183 17:28:59 -330.934723 12.5808 BFGS: 184 17:28:59 -331.818677 13.6060 BFGS: 185 17:29:00 -332.694154 10.3904 BFGS: 186 17:29:00 -333.367771 10.6256 BFGS: 187 17:29:00 -333.862163 10.1476 BFGS: 188 17:29:00 -334.232578 11.2165 BFGS: 189 17:29:00 -334.534239 12.8996 BFGS: 190 17:29:00 -334.800413 13.2809 BFGS: 191 17:29:00 -335.060326 13.5352 BFGS: 192 17:29:00 -335.299273 13.1982 BFGS: 193 17:29:00 -335.543789 13.7812 BFGS: 194 17:29:00 -335.770132 14.5435 BFGS: 195 17:29:00 -336.005002 15.5646 BFGS: 196 17:29:00 -336.237249 16.0736 BFGS: 197 17:29:00 -336.479515 16.5951 BFGS: 198 17:29:00 -336.732139 16.8136 BFGS: 199 17:29:00 -336.998665 16.9867 BFGS: 200 17:29:00 -337.280806 17.0251 BFGS: 201 17:29:00 -337.574206 17.0606 BFGS: 202 17:29:00 -337.865283 17.0888 BFGS: 203 17:29:01 -338.158652 17.1639 BFGS: 204 17:29:01 -338.463348 17.2922 BFGS: 205 17:29:01 -338.779570 17.4933 BFGS: 206 17:29:01 -339.112293 17.6625 BFGS: 207 17:29:01 -339.442980 17.4361 BFGS: 208 17:29:01 -339.777139 16.4098 BFGS: 209 17:29:01 -340.068758 14.9767 BFGS: 210 17:29:01 -340.361113 13.1994 BFGS: 211 17:29:01 -340.625550 11.6350 BFGS: 212 17:29:01 -340.930231 9.3318 BFGS: 213 17:29:01 -341.233825 8.2282 BFGS: 214 17:29:01 -341.522499 7.3111 BFGS: 215 17:29:01 -341.701177 6.4924 BFGS: 216 17:29:01 -341.847419 5.9451 BFGS: 217 17:29:01 -341.998067 5.5108 BFGS: 218 17:29:01 -342.127181 5.2521 BFGS: 219 17:29:01 -342.217971 5.2116 BFGS: 220 17:29:01 -342.292302 4.5925 BFGS: 221 17:29:01 -342.362816 4.4618 BFGS: 222 17:29:02 -342.443844 4.8194 BFGS: 223 17:29:02 -342.527264 4.9894 BFGS: 224 17:29:02 -342.616492 4.9755 BFGS: 225 17:29:02 -342.701289 5.2201 BFGS: 226 17:29:02 -342.786991 5.3553 BFGS: 227 17:29:02 -342.852771 5.1776 BFGS: 228 17:29:02 -342.936049 5.2907 BFGS: 229 17:29:02 -343.019555 5.6852 BFGS: 230 17:29:02 -343.110146 6.4076 BFGS: 231 17:29:02 -343.185480 6.8226 BFGS: 232 17:29:02 -343.241157 7.2767 BFGS: 233 17:29:02 -343.291057 7.6001 BFGS: 234 17:29:02 -343.331348 7.7828 BFGS: 235 17:29:02 -343.365052 7.8264 BFGS: 236 17:29:02 -343.391637 7.8264 BFGS: 237 17:29:02 -343.415380 7.7811 BFGS: 238 17:29:02 -343.437816 7.7289 BFGS: 239 17:29:02 -343.461412 7.6742 BFGS: 240 17:29:02 -343.485307 7.6242 BFGS: 241 17:29:03 -343.510302 7.5615 BFGS: 242 17:29:03 -343.536049 7.4747 BFGS: 243 17:29:03 -343.562836 7.3503 BFGS: 244 17:29:03 -343.591256 7.1700 BFGS: 245 17:29:03 -343.621574 7.2998 BFGS: 246 17:29:03 -343.655134 7.7344 BFGS: 247 17:29:03 -343.695577 8.2770 BFGS: 248 17:29:03 -343.743331 8.6539 BFGS: 249 17:29:03 -343.799793 9.0802 BFGS: 250 17:29:03 -343.860349 9.0648 BFGS: 251 17:29:03 -343.931351 9.3364 BFGS: 252 17:29:03 -343.994828 9.0177 BFGS: 253 17:29:03 -344.081569 8.9833 BFGS: 254 17:29:03 -344.143683 8.9917 BFGS: 255 17:29:03 -344.225677 8.5262 BFGS: 256 17:29:03 -344.303780 8.6250 BFGS: 257 17:29:03 -344.388275 8.4443 BFGS: 258 17:29:03 -344.478006 8.4659 BFGS: 259 17:29:03 -344.571154 8.4909 BFGS: 260 17:29:03 -344.670990 8.5870 BFGS: 261 17:29:04 -344.775033 8.7254 BFGS: 262 17:29:04 -344.885041 8.8734 BFGS: 263 17:29:04 -345.003825 9.0540 BFGS: 264 17:29:04 -345.136080 9.1468 BFGS: 265 17:29:04 -345.287582 9.1521 BFGS: 266 17:29:04 -345.483715 9.2663 BFGS: 267 17:29:04 -345.727087 9.0190 BFGS: 268 17:29:04 -345.992889 8.8625 BFGS: 269 17:29:04 -346.317268 8.3838 BFGS: 270 17:29:04 -346.591841 8.7450 BFGS: 271 17:29:04 -346.858342 9.1928 BFGS: 272 17:29:04 -347.061838 9.5852 BFGS: 273 17:29:04 -347.255451 10.0678 BFGS: 274 17:29:04 -347.462728 10.2666 BFGS: 275 17:29:04 -347.638975 10.2367 BFGS: 276 17:29:04 -347.840952 10.7224 BFGS: 277 17:29:04 -347.995801 11.3445 BFGS: 278 17:29:04 -348.170579 12.1409 BFGS: 279 17:29:04 -348.322547 12.8490 BFGS: 280 17:29:05 -348.475454 13.5446 BFGS: 281 17:29:05 -348.619975 14.2381 BFGS: 282 17:29:05 -348.760745 14.8417 BFGS: 283 17:29:05 -348.898477 15.6916 BFGS: 284 17:29:05 -349.051427 16.2493 BFGS: 285 17:29:05 -349.246662 17.2885 BFGS: 286 17:29:05 -349.525597 17.7582 BFGS: 287 17:29:05 -349.870293 17.6946 BFGS: 288 17:29:05 -350.068893 16.9541 BFGS: 289 17:29:05 -350.336274 17.0725 BFGS: 290 17:29:05 -350.605173 16.1112 BFGS: 291 17:29:05 -350.903977 15.7160 BFGS: 292 17:29:05 -351.170126 13.9025 BFGS: 293 17:29:05 -351.353208 13.4241 BFGS: 294 17:29:05 -351.545265 12.9696 BFGS: 295 17:29:05 -351.705541 12.7278 BFGS: 296 17:29:05 -351.864094 12.3907 BFGS: 297 17:29:05 -352.010004 12.1736 BFGS: 298 17:29:06 -352.163546 11.6360 BFGS: 299 17:29:06 -352.282215 11.3933 BFGS: 300 17:29:06 -352.412811 11.7021 BFGS: 301 17:29:06 -352.523998 12.3498 BFGS: 302 17:29:06 -352.632005 12.6983 BFGS: 303 17:29:06 -352.796701 12.8021 BFGS: 304 17:29:06 -352.967004 12.7955 BFGS: 305 17:29:06 -353.189377 12.5705 BFGS: 306 17:29:06 -353.435932 12.5593 BFGS: 307 17:29:06 -353.769672 12.4293 BFGS: 308 17:29:06 -354.103052 12.8058 BFGS: 309 17:29:06 -354.495676 12.5707 BFGS: 310 17:29:06 -354.818274 13.2844 BFGS: 311 17:29:06 -355.206307 12.1144 BFGS: 312 17:29:06 -355.690597 10.9219 BFGS: 313 17:29:06 -356.126858 11.6886 BFGS: 314 17:29:06 -356.651999 14.0574 BFGS: 315 17:29:06 -357.079846 16.4231 BFGS: 316 17:29:07 -357.454477 17.5145 BFGS: 317 17:29:07 -357.699361 17.7364 BFGS: 318 17:29:07 -358.052692 16.8309 BFGS: 319 17:29:07 -358.297805 14.9011 BFGS: 320 17:29:07 -358.616339 12.0040 BFGS: 321 17:29:07 -358.887903 10.4769 BFGS: 322 17:29:07 -359.109434 10.6572 BFGS: 323 17:29:07 -359.298087 9.0692 BFGS: 324 17:29:07 -359.393924 8.9316 BFGS: 325 17:29:07 -359.463406 8.5223 BFGS: 326 17:29:07 -359.514431 8.6588 BFGS: 327 17:29:07 -359.559846 9.1850 BFGS: 328 17:29:07 -359.606419 9.2347 BFGS: 329 17:29:07 -359.640052 9.0122 BFGS: 330 17:29:07 -359.663167 8.7194 BFGS: 331 17:29:07 -359.688730 8.5666 BFGS: 332 17:29:07 -359.717704 8.4441 BFGS: 333 17:29:08 -359.748414 8.3961 BFGS: 334 17:29:08 -359.768701 8.4335 BFGS: 335 17:29:08 -359.778981 8.5193 BFGS: 336 17:29:08 -359.785158 8.6589 BFGS: 337 17:29:08 -359.795710 8.7891 BFGS: 338 17:29:08 -359.804341 8.8248 BFGS: 339 17:29:08 -359.815674 8.7960 BFGS: 340 17:29:08 -359.820778 8.7031 BFGS: 341 17:29:08 -359.825660 8.7409 BFGS: 342 17:29:08 -359.829141 8.7161 BFGS: 343 17:29:08 -359.831968 8.8274 BFGS: 344 17:29:08 -359.833979 8.8634 BFGS: 345 17:29:08 -359.836211 8.9204 BFGS: 346 17:29:08 -359.839583 8.9647 BFGS: 347 17:29:08 -359.847704 9.0104 BFGS: 348 17:29:08 -359.859522 9.0195 BFGS: 349 17:29:08 -359.877562 8.9065 BFGS: 350 17:29:09 -359.890843 8.7531 BFGS: 351 17:29:09 -359.899200 8.5898 BFGS: 352 17:29:09 -359.903942 8.5191 BFGS: 353 17:29:09 -359.908110 8.4661 BFGS: 354 17:29:09 -359.913882 8.4006 BFGS: 355 17:29:09 -359.923193 8.2806 BFGS: 356 17:29:09 -359.933822 8.1345 BFGS: 357 17:29:09 -359.944067 7.9965 BFGS: 358 17:29:09 -359.953038 7.8610 BFGS: 359 17:29:09 -359.959809 7.7399 BFGS: 360 17:29:09 -359.962690 7.6762 BFGS: 361 17:29:09 -359.963969 7.6639 BFGS: 362 17:29:09 -359.964623 7.6511 BFGS: 363 17:29:09 -359.964891 7.6545 BFGS: 364 17:29:09 -359.965049 7.6506 BFGS: 365 17:29:09 -359.965138 7.6547 BFGS: 366 17:29:09 -359.965204 7.6548 BFGS: 367 17:29:10 -359.965227 7.6534 BFGS: 368 17:29:10 -359.965438 7.6557 BFGS: 369 17:29:10 -359.966651 7.6632 BFGS: 370 17:29:10 -359.968262 7.6741 BFGS: 371 17:29:10 -359.972721 7.6930 BFGS: 372 17:29:10 -359.982037 7.7262 BFGS: 373 17:29:10 -360.005771 7.7863 BFGS: 374 17:29:10 -360.036437 7.8333 BFGS: 375 17:29:10 -360.073608 7.8621 BFGS: 376 17:29:10 -360.115542 7.8859 BFGS: 377 17:29:10 -360.160973 7.8988 BFGS: 378 17:29:10 -360.208947 7.9056 BFGS: 379 17:29:10 -360.258899 7.9072 BFGS: 380 17:29:10 -360.310144 7.9066 BFGS: 381 17:29:10 -360.362732 7.9005 BFGS: 382 17:29:10 -360.416344 7.8914 BFGS: 383 17:29:10 -360.470678 7.8768 BFGS: 384 17:29:11 -360.525583 7.8619 BFGS: 385 17:29:11 -360.580878 7.8450 BFGS: 386 17:29:11 -360.636564 7.8257 BFGS: 387 17:29:11 -360.692562 7.8061 BFGS: 388 17:29:11 -360.748681 7.7860 BFGS: 389 17:29:11 -360.805145 7.7608 BFGS: 390 17:29:11 -360.861567 7.7390 BFGS: 391 17:29:11 -360.918082 7.7121 BFGS: 392 17:29:11 -360.974603 7.6866 BFGS: 393 17:29:11 -361.031062 7.6596 BFGS: 394 17:29:11 -361.087333 7.6301 BFGS: 395 17:29:11 -361.143289 7.6066 BFGS: 396 17:29:11 -361.199435 7.5743 BFGS: 397 17:29:11 -361.255255 7.5494 BFGS: 398 17:29:11 -361.311158 7.5147 BFGS: 399 17:29:11 -361.366727 7.4885 BFGS: 400 17:29:11 -361.422234 7.4519 BFGS: 401 17:29:12 -361.477376 7.4250 BFGS: 402 17:29:12 -361.532534 7.3878 BFGS: 403 17:29:12 -361.587191 7.3599 BFGS: 404 17:29:12 -361.642034 7.3191 BFGS: 405 17:29:12 -361.696074 7.2930 BFGS: 406 17:29:12 -361.750475 7.2488 BFGS: 407 17:29:12 -361.804080 7.2252 BFGS: 408 17:29:12 -361.858054 7.1779 BFGS: 409 17:29:12 -361.911222 7.1498 BFGS: 410 17:29:12 -361.964667 7.1081 BFGS: 411 17:29:12 -362.017600 7.0732 BFGS: 412 17:29:12 -362.070495 7.0330 BFGS: 413 17:29:12 -362.123058 6.9952 BFGS: 414 17:29:12 -362.175636 6.9501 BFGS: 415 17:29:12 -362.227888 6.9090 BFGS: 416 17:29:12 -362.280052 6.8627 BFGS: 417 17:29:12 -362.331897 6.8199 BFGS: 418 17:29:12 -362.383723 6.7720 BFGS: 419 17:29:13 -362.435281 6.7266 BFGS: 420 17:29:13 -362.486773 6.6770 BFGS: 421 17:29:13 -362.537959 6.6306 BFGS: 422 17:29:13 -362.589212 6.5763 BFGS: 423 17:29:13 -362.640106 6.5327 BFGS: 424 17:29:13 -362.690937 6.4759 BFGS: 425 17:29:13 -362.741474 6.4286 BFGS: 426 17:29:13 -362.792308 6.3658 BFGS: 427 17:29:13 -362.842550 6.3228 BFGS: 428 17:29:13 -362.893343 6.2540 BFGS: 429 17:29:13 -362.943582 6.2084 BFGS: 430 17:29:13 -362.994258 6.1411 BFGS: 431 17:29:13 -363.044447 6.0884 BFGS: 432 17:29:13 -363.095037 6.0224 BFGS: 433 17:29:13 -363.145135 5.9678 BFGS: 434 17:29:13 -363.195662 5.9021 BFGS: 435 17:29:13 -363.245844 5.8495 BFGS: 436 17:29:14 -363.296581 5.7809 BFGS: 437 17:29:14 -363.346738 5.7256 BFGS: 438 17:29:14 -363.397733 5.6560 BFGS: 439 17:29:14 -363.447937 5.6001 BFGS: 440 17:29:14 -363.499086 5.5317 BFGS: 441 17:29:14 -363.549540 5.4731 BFGS: 442 17:29:14 -363.600904 5.4058 BFGS: 443 17:29:14 -363.651870 5.3452 BFGS: 444 17:29:14 -363.703424 5.2804 BFGS: 445 17:29:14 -363.754858 5.2183 BFGS: 446 17:29:14 -363.806658 5.1557 BFGS: 447 17:29:14 -363.858430 5.0943 BFGS: 448 17:29:14 -363.910337 5.0454 BFGS: 449 17:29:14 -363.962809 4.9690 BFGS: 450 17:29:14 -364.014822 4.9235 BFGS: 451 17:29:14 -364.067716 4.9096 BFGS: 452 17:29:14 -364.120163 4.9334 BFGS: 453 17:29:15 -364.173753 4.9458 BFGS: 454 17:29:15 -364.226748 4.9729 BFGS: 455 17:29:15 -364.280916 4.9817 BFGS: 456 17:29:15 -364.334376 5.0068 BFGS: 457 17:29:15 -364.388990 5.0160 BFGS: 458 17:29:15 -364.443029 5.0318 BFGS: 459 17:29:15 -364.497915 5.0481 BFGS: 460 17:29:15 -364.552568 5.0521 BFGS: 461 17:29:15 -364.607860 5.0691 BFGS: 462 17:29:15 -364.663030 5.0658 BFGS: 463 17:29:15 -364.718739 5.0817 BFGS: 464 17:29:15 -364.774427 5.0716 BFGS: 465 17:29:15 -364.830494 5.0861 BFGS: 466 17:29:15 -364.886396 5.0732 BFGS: 467 17:29:15 -364.942878 5.1118 BFGS: 468 17:29:15 -364.999280 5.1537 BFGS: 469 17:29:15 -365.056089 5.1856 BFGS: 470 17:29:15 -365.112787 5.2222 BFGS: 471 17:29:16 -365.169758 5.2442 BFGS: 472 17:29:16 -365.226908 5.2743 BFGS: 473 17:29:16 -365.284193 5.2928 BFGS: 474 17:29:16 -365.341549 5.3144 BFGS: 475 17:29:16 -365.398930 5.3272 BFGS: 476 17:29:16 -365.456246 5.3358 BFGS: 477 17:29:16 -365.513484 5.3434 BFGS: 478 17:29:16 -365.570949 5.3403 BFGS: 479 17:29:16 -365.628270 5.3469 BFGS: 480 17:29:16 -365.685730 5.3280 BFGS: 481 17:29:16 -365.742863 5.3362 BFGS: 482 17:29:16 -365.800279 5.3018 BFGS: 483 17:29:16 -365.857230 5.3022 BFGS: 484 17:29:16 -365.914842 5.2693 BFGS: 485 17:29:16 -365.971215 5.2957 BFGS: 486 17:29:16 -366.029200 5.3848 BFGS: 487 17:29:16 -366.084739 5.4767 BFGS: 488 17:29:17 -366.143088 5.5543 BFGS: 489 17:29:17 -366.198240 5.6334 BFGS: 490 17:29:17 -366.255402 5.7021 BFGS: 491 17:29:17 -366.310957 5.7648 BFGS: 492 17:29:17 -366.367659 5.8324 BFGS: 493 17:29:17 -366.422961 5.8791 BFGS: 494 17:29:17 -366.478990 5.9310 BFGS: 495 17:29:17 -366.534474 5.9643 BFGS: 496 17:29:17 -366.589537 5.9986 BFGS: 497 17:29:17 -366.644837 6.0218 BFGS: 498 17:29:17 -366.699109 6.0360 BFGS: 499 17:29:17 -366.754087 6.0527 BFGS: 500 17:29:17 -366.807692 6.0401 BFGS: 501 17:29:17 -366.862377 6.0513 BFGS: 502 17:29:17 -366.915477 6.0168 BFGS: 503 17:29:17 -366.969325 6.0184 BFGS: 504 17:29:18 -367.022182 5.9716 BFGS: 505 17:29:18 -367.074779 5.9490 BFGS: 506 17:29:18 -367.127436 5.8928 BFGS: 507 17:29:18 -367.179074 5.8487 BFGS: 508 17:29:18 -367.231397 5.7844 BFGS: 509 17:29:18 -367.282138 5.7200 BFGS: 510 17:29:18 -367.333839 5.6507 BFGS: 511 17:29:18 -367.383538 5.5637 BFGS: 512 17:29:18 -367.434529 5.4871 BFGS: 513 17:29:18 -367.483357 5.3853 BFGS: 514 17:29:18 -367.533404 5.3009 BFGS: 515 17:29:18 -367.581373 5.1854 BFGS: 516 17:29:18 -367.630478 5.0887 BFGS: 517 17:29:18 -367.677671 4.9685 BFGS: 518 17:29:18 -367.725561 4.8552 BFGS: 519 17:29:18 -367.771575 4.7323 BFGS: 520 17:29:18 -367.818015 4.6038 BFGS: 521 17:29:18 -367.862724 4.4827 BFGS: 522 17:29:18 -367.907748 4.3449 BFGS: 523 17:29:19 -367.951520 4.2162 BFGS: 524 17:29:19 -367.994908 4.1237 BFGS: 525 17:29:19 -368.037450 4.0486 BFGS: 526 17:29:19 -368.078846 3.9799 BFGS: 527 17:29:19 -368.120332 3.8878 BFGS: 528 17:29:19 -368.159013 3.8234 BFGS: 529 17:29:19 -368.199755 3.7102 BFGS: 530 17:29:19 -368.235934 3.6461 BFGS: 531 17:29:19 -368.274203 3.5379 BFGS: 532 17:29:19 -368.309034 3.4537 BFGS: 533 17:29:19 -368.343815 3.3527 BFGS: 534 17:29:19 -368.376505 3.2553 BFGS: 535 17:29:19 -368.408397 3.1586 BFGS: 536 17:29:19 -368.438485 3.0556 BFGS: 537 17:29:19 -368.467600 2.9568 BFGS: 538 17:29:19 -368.495024 2.8512 BFGS: 539 17:29:19 -368.521517 2.7502 BFGS: 540 17:29:19 -368.546407 2.6463 BFGS: 541 17:29:20 -368.570248 2.5433 BFGS: 542 17:29:20 -368.592774 2.4431 BFGS: 543 17:29:20 -368.614072 2.3387 BFGS: 544 17:29:20 -368.634282 2.2435 BFGS: 545 17:29:20 -368.652990 2.1419 BFGS: 546 17:29:20 -368.670975 2.0500 BFGS: 547 17:29:20 -368.687022 1.9553 BFGS: 548 17:29:20 -368.702988 1.8696 BFGS: 549 17:29:20 -368.716401 1.7795 BFGS: 550 17:29:20 -368.730066 1.7018 BFGS: 551 17:29:20 -368.741336 1.6310 BFGS: 552 17:29:20 -368.752323 1.5575 BFGS: 553 17:29:20 -368.761469 1.5042 BFGS: 554 17:29:20 -368.769989 1.4429 BFGS: 555 17:29:20 -368.777007 1.4085 BFGS: 556 17:29:20 -368.783192 1.3682 BFGS: 557 17:29:20 -368.788020 1.3443 BFGS: 558 17:29:20 -368.792005 1.3373 BFGS: 559 17:29:20 -368.794838 1.3176 BFGS: 560 17:29:21 -368.796922 1.3457 BFGS: 561 17:29:21 -368.798241 1.3186 BFGS: 562 17:29:21 -368.799278 1.3582 BFGS: 563 17:29:21 -368.800623 1.3284 BFGS: 564 17:29:21 -368.802813 1.2492 BFGS: 565 17:29:21 -368.805306 1.1540 BFGS: 566 17:29:21 -368.806545 1.0219 BFGS: 567 17:29:21 -368.807848 0.9781 BFGS: 568 17:29:21 -368.809174 0.9477 BFGS: 569 17:29:21 -368.810633 0.8742 BFGS: 570 17:29:21 -368.812859 0.7534 BFGS: 571 17:29:21 -368.814660 0.6645 BFGS: 572 17:29:21 -368.816253 0.5816 BFGS: 573 17:29:21 -368.817708 0.5159 BFGS: 574 17:29:21 -368.819046 0.4475 BFGS: 575 17:29:21 -368.820259 0.3952 BFGS: 576 17:29:21 -368.821361 0.3359 BFGS: 577 17:29:21 -368.822325 0.2975 BFGS: 578 17:29:22 -368.823159 0.2435 BFGS: 579 17:29:22 -368.823849 0.2154 BFGS: 580 17:29:22 -368.824401 0.1722 BFGS: 581 17:29:22 -368.824831 0.1547 BFGS: 582 17:29:22 -368.825096 0.1234 BFGS: 583 17:29:22 -368.825308 0.1140 BFGS: 584 17:29:22 -368.825429 0.0973 BFGS: 585 17:29:22 -368.825499 0.0868 BFGS: 586 17:29:22 -368.825628 0.0603 BFGS: 587 17:29:22 -368.825673 0.0445 BFGS: 588 17:29:22 -368.825694 0.0273 BFGS: 589 17:29:22 -368.825706 0.0198 BFGS: 590 17:29:22 -368.825710 0.0179 BFGS: 591 17:29:22 -368.825713 0.0140 BFGS: 592 17:29:22 -368.825714 0.0083 BFGS: 593 17:29:22 -368.825714 0.0080 BFGS: 594 17:29:22 -368.825715 0.0063 BFGS: 595 17:29:22 -368.825715 0.0052 BFGS: 596 17:29:22 -368.825715 0.0033 BFGS: 597 17:29:23 -368.825715 0.0015 BFGS: 598 17:29:23 -368.825715 0.0007 BFGS: 599 17:29:23 -368.825715 0.0006 BFGS: 600 17:29:23 -368.825715 0.0004 BFGS: 601 17:29:23 -368.825715 0.0002 BFGS: 602 17:29:23 -368.825715 0.0001 BFGS: 603 17:29:23 -368.825715 0.0001 BFGS: 604 17:29:23 -368.825715 0.0000 BFGS: 605 17:29:23 -368.825715 0.0000 BFGS: 606 17:29:23 -368.825715 0.0000 BFGS: 607 17:29:23 -368.825715 0.0000 BFGS: 608 17:29:23 -368.825715 0.0000 BFGS: 609 17:29:23 -368.825715 0.0000 BFGS: 610 17:29:23 -368.825715 0.0000 BFGS: 611 17:29:23 -368.825715 0.0000 BFGS: 612 17:29:23 -368.825715 0.0000 BFGS: 613 17:29:23 -368.825715 0.0000 BFGS: 614 17:29:23 -368.825715 0.0000 BFGS: 615 17:29:24 -368.825715 0.0000 BFGS: 616 17:29:24 -368.825715 0.0000 BFGS: 617 17:29:24 -368.825715 0.0000 BFGS: 618 17:29:24 -368.825715 0.0000 BFGS: 619 17:29:24 -368.825715 0.0000 BFGS: 620 17:29:24 -368.825715 0.0000 BFGS: 621 17:29:24 -368.825715 0.0000 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