element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_aP32_2_4i_10i_2i 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.2048', '1.1012381', '0.78228403', '89.9014', '101.1334', '106.0078', '0.32505552', '0.70403773', '0.45810863', '0.29733245', '0.69883411', '0.95040994', '0.099870306', '0.38625813', '0.64024665', '0.11214089', '0.91748239', '0.16513876', '0.10992186', '0.14649812', '0.12842432', '0.12337149', '0.68615518', '0.18170083', '0.27403775', '0.4547427', '0.95517716', '0.28261726', '0.93485357', '0.93472728', '0.10889145', '0.15284386', '0.66770504', '0.122455', '0.62995559', '0.63900458', '0.28136992', '0.4446318', '0.42785167', '0.2905605', '0.94687155', '0.46637646', '0.50119407', '0.27617172', '0.2446185', '0.50189622', '0.23025', '0.75590714', '0.29607757', '0.06502395', '0.70682201', '0.29084122', '0.3314888', '0.18901533'] Parameter values for parameter set 1: ['8.6134', '0.61789769', '0.95395546', '83.0537', '66.2483', '81.2349', '0.060135303', '0.20911876', '0.8908643', '0.76886766', '0.75507326', '0.83693904', '0.78748807', '0.27850395', '0.72157209', '0.86688823', '0.10342751', '0.35869003', '0.54416333', '0.61862614', '0.37035855', '0.66212992', '0.59050911', '0.74602759', '0.73796554', '0.80711084', '0.066745073', '0.78342187', '0.80853395', '0.39247129', '0.5386502', '0.13194448', '0.34218551', '0.60435', '0.088126834', '0.83465107', '0.92271581', '0.14047521', '0.12504347', '0.77660486', '0.34767252', '0.49914535', '0.096737125', '0.57666439', '0.17068729', '0.088923651', '0.03525052', '0.32400182', '0.62175615', '0.62928064', '0.5480066', '0.44963496', '0.11445748', '0.76208657'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.32505552 0.70403773 0.45810863] [0.29733245 0.69883411 0.95040994] [0.09987031 0.38625813 0.64024665] [0.11214089 0.91748239 0.16513876] [0.10992186 0.14649812 0.12842432] [0.12337149 0.68615518 0.18170083] [0.27403775 0.4547427 0.95517716] [0.28261726 0.93485357 0.93472728] [0.10889145 0.15284386 0.66770504] [0.122455 0.62995559 0.63900458] [0.28136992 0.4446318 0.42785167] [0.2905605 0.94687155 0.46637646] [0.50119407 0.27617172 0.2446185 ] [0.50189622 0.23025 0.75590714] [0.29607757 0.06502395 0.70682201] [0.29084122 0.3314888 0.18901533]] spacegroup = 2 cell = [[7.2048, 0, 0], [-2.1880001736638, 7.6265447536907, 0], [-1.0883162252511, -0.30213943083576, 5.5218683430692]] ========================================= Step Time Energy fmax BFGS: 0 11:30:12 -332.787615 32.6571 BFGS: 1 11:30:13 -346.344643 15.1861 BFGS: 2 11:30:13 -352.604912 21.7946 BFGS: 3 11:30:13 -357.708400 11.7236 BFGS: 4 11:30:13 -360.806306 10.5456 BFGS: 5 11:30:13 -363.001087 7.0467 BFGS: 6 11:30:14 -364.740954 6.8017 BFGS: 7 11:30:14 -366.225908 6.6108 BFGS: 8 11:30:14 -367.560022 6.3930 BFGS: 9 11:30:14 -368.777034 6.1667 BFGS: 10 11:30:14 -369.918624 6.0185 BFGS: 11 11:30:14 -371.028780 5.9558 BFGS: 12 11:30:14 -372.110996 5.9104 BFGS: 13 11:30:14 -373.181329 5.8730 BFGS: 14 11:30:15 -374.254632 5.8362 BFGS: 15 11:30:15 -375.335936 5.8151 BFGS: 16 11:30:15 -376.424972 5.8069 BFGS: 17 11:30:15 -377.510766 5.7971 BFGS: 18 11:30:15 -378.582632 5.7850 BFGS: 19 11:30:15 -379.636927 5.7682 BFGS: 20 11:30:15 -380.667716 5.7485 BFGS: 21 11:30:15 -381.676135 6.1266 BFGS: 22 11:30:15 -382.656912 6.7005 BFGS: 23 11:30:15 -383.613110 7.4774 BFGS: 24 11:30:15 -384.542504 7.7814 BFGS: 25 11:30:15 -385.454967 8.6321 BFGS: 26 11:30:15 -386.355258 9.0361 BFGS: 27 11:30:15 -387.245260 9.6190 BFGS: 28 11:30:15 -388.131054 10.2249 BFGS: 29 11:30:15 -389.015141 10.7909 BFGS: 30 11:30:15 -389.891393 11.2208 BFGS: 31 11:30:15 -390.922721 11.5138 BFGS: 32 11:30:15 -392.193466 12.6336 BFGS: 33 11:30:15 -393.528986 13.0258 BFGS: 34 11:30:15 -395.341908 12.2866 BFGS: 35 11:30:15 -397.801909 11.7138 BFGS: 36 11:30:16 -400.547542 10.8370 BFGS: 37 11:30:16 -403.414805 10.8527 BFGS: 38 11:30:16 -406.194402 11.3665 BFGS: 39 11:30:16 -409.334984 9.9242 BFGS: 40 11:30:16 -412.226005 8.9491 BFGS: 41 11:30:16 -415.111248 8.5799 BFGS: 42 11:30:16 -417.941221 8.9540 BFGS: 43 11:30:16 -420.711267 9.3175 BFGS: 44 11:30:16 -423.412885 9.6740 BFGS: 45 11:30:16 -426.060443 10.0206 BFGS: 46 11:30:16 -428.669222 10.3710 BFGS: 47 11:30:16 -431.250604 10.7139 BFGS: 48 11:30:16 -433.833185 11.0515 BFGS: 49 11:30:16 -436.441568 11.3939 BFGS: 50 11:30:16 -439.081825 11.7347 BFGS: 51 11:30:16 -441.789739 12.0830 BFGS: 52 11:30:16 -444.594693 12.4371 BFGS: 53 11:30:16 -447.555418 12.8108 BFGS: 54 11:30:16 -450.723441 13.1970 BFGS: 55 11:30:16 -454.207776 13.6087 BFGS: 56 11:30:17 -458.133040 14.1049 BFGS: 57 11:30:17 -462.423495 14.5625 BFGS: 58 11:30:17 -466.738419 14.9817 BFGS: 59 11:30:17 -471.119983 15.6988 BFGS: 60 11:30:17 -475.329966 16.4924 BFGS: 61 11:30:17 -479.049484 17.0861 BFGS: 62 11:30:17 -482.612250 17.6552 BFGS: 63 11:30:17 -486.117753 18.1837 BFGS: 64 11:30:17 -489.655542 18.5005 BFGS: 65 11:30:17 -493.189289 18.7848 BFGS: 66 11:30:17 -496.772130 18.9357 BFGS: 67 11:30:17 -500.306016 19.1307 BFGS: 68 11:30:17 -503.889856 19.1983 BFGS: 69 11:30:17 -507.289626 19.3527 BFGS: 70 11:30:17 -510.776226 19.2977 BFGS: 71 11:30:17 -513.965398 20.8860 BFGS: 72 11:30:17 -517.159979 21.3029 BFGS: 73 11:30:17 -520.150961 23.1204 BFGS: 74 11:30:17 -523.087229 23.5897 BFGS: 75 11:30:18 -525.880190 24.4686 BFGS: 76 11:30:18 -528.588136 24.7798 BFGS: 77 11:30:18 -531.187611 25.1781 BFGS: 78 11:30:18 -533.719792 25.5779 BFGS: 79 11:30:18 -536.190957 25.6247 BFGS: 80 11:30:18 -538.608465 26.0290 BFGS: 81 11:30:18 -540.985259 26.0084 BFGS: 82 11:30:18 -543.328771 26.0896 BFGS: 83 11:30:18 -545.649658 25.9887 BFGS: 84 11:30:18 -547.960480 25.7644 BFGS: 85 11:30:18 -550.246316 25.4797 BFGS: 86 11:30:18 -552.518999 25.4750 BFGS: 87 11:30:18 -554.762213 26.3370 BFGS: 88 11:30:18 -556.976978 27.2198 BFGS: 89 11:30:18 -559.157907 28.1626 BFGS: 90 11:30:18 -561.313513 29.1411 BFGS: 91 11:30:19 -563.451476 30.1559 BFGS: 92 11:30:19 -565.575419 31.4454 BFGS: 93 11:30:19 -567.701357 32.7991 BFGS: 94 11:30:19 -569.823365 34.5791 BFGS: 95 11:30:19 -571.993462 35.5195 BFGS: 96 11:30:19 -574.151542 37.7808 BFGS: 97 11:30:19 -576.515776 38.9582 BFGS: 98 11:30:19 -578.759730 40.3241 BFGS: 99 11:30:19 -581.060005 42.1497 BFGS: 100 11:30:19 -583.443198 43.5608 BFGS: 101 11:30:19 -585.824473 45.5123 BFGS: 102 11:30:19 -588.244998 47.2438 BFGS: 103 11:30:19 -590.637783 49.6191 BFGS: 104 11:30:19 -592.980179 51.0890 BFGS: 105 11:30:19 -595.299710 53.0663 BFGS: 106 11:30:19 -597.529822 54.4040 BFGS: 107 11:30:19 -599.817928 55.6391 BFGS: 108 11:30:19 -602.086697 56.8966 BFGS: 109 11:30:19 -604.410886 57.7366 BFGS: 110 11:30:19 -606.799762 58.5587 BFGS: 111 11:30:19 -609.181621 59.1581 BFGS: 112 11:30:19 -611.669445 59.2497 BFGS: 113 11:30:20 -614.062807 59.4472 BFGS: 114 11:30:20 -616.590823 59.2524 BFGS: 115 11:30:20 -619.085191 58.9320 BFGS: 116 11:30:20 -621.680539 58.4927 BFGS: 117 11:30:20 -624.331635 57.7527 BFGS: 118 11:30:20 -627.064602 56.8733 BFGS: 119 11:30:20 -629.778448 55.9031 BFGS: 120 11:30:20 -632.351863 55.0581 BFGS: 121 11:30:20 -634.939263 54.1261 BFGS: 122 11:30:20 -637.325887 53.4793 BFGS: 123 11:30:20 -639.689735 52.6575 BFGS: 124 11:30:20 -642.053954 52.2414 BFGS: 125 11:30:20 -644.431445 50.9637 BFGS: 126 11:30:20 -646.863623 50.3695 BFGS: 127 11:30:20 -649.321642 49.0941 BFGS: 128 11:30:20 -651.884739 47.9758 BFGS: 129 11:30:20 -654.498283 46.6681 BFGS: 130 11:30:20 -657.253858 44.9578 BFGS: 131 11:30:20 -660.139038 43.2228 BFGS: 132 11:30:20 -663.212460 40.8870 BFGS: 133 11:30:20 -666.330548 38.9684 BFGS: 134 11:30:20 -669.415753 36.8770 BFGS: 135 11:30:21 -672.513773 34.5505 BFGS: 136 11:30:21 -675.511671 32.8343 BFGS: 137 11:30:21 -678.414575 31.5580 BFGS: 138 11:30:21 -681.233085 30.9553 BFGS: 139 11:30:21 -683.950688 30.2928 BFGS: 140 11:30:21 -686.686004 29.5085 BFGS: 141 11:30:21 -689.365724 28.7429 BFGS: 142 11:30:21 -692.082213 27.8620 BFGS: 143 11:30:21 -694.734871 27.1147 BFGS: 144 11:30:21 -697.387891 26.1649 BFGS: 145 11:30:21 -700.012107 25.4106 BFGS: 146 11:30:21 -702.646044 24.5065 BFGS: 147 11:30:21 -705.257214 23.8067 BFGS: 148 11:30:21 -707.821601 22.9843 BFGS: 149 11:30:21 -710.391817 22.3515 BFGS: 150 11:30:21 -712.916356 21.7536 BFGS: 151 11:30:21 -715.488108 21.4051 BFGS: 152 11:30:21 -717.965277 21.0518 BFGS: 153 11:30:21 -720.384689 20.7390 BFGS: 154 11:30:21 -722.828104 20.1840 BFGS: 155 11:30:22 -725.255844 19.7610 BFGS: 156 11:30:22 -727.790950 18.9684 BFGS: 157 11:30:22 -730.292911 18.2403 BFGS: 158 11:30:22 -732.970989 17.4362 BFGS: 159 11:30:22 -735.622389 16.3666 BFGS: 160 11:30:22 -738.372413 15.3460 BFGS: 161 11:30:22 -741.214665 15.2637 BFGS: 162 11:30:22 -744.090107 15.7071 BFGS: 163 11:30:22 -747.022260 16.5316 BFGS: 164 11:30:22 -750.026451 16.8842 BFGS: 165 11:30:22 -752.864604 17.3938 BFGS: 166 11:30:22 -755.419107 17.9723 BFGS: 167 11:30:22 -757.672005 18.3496 BFGS: 168 11:30:23 -759.779954 18.8231 BFGS: 169 11:30:23 -761.726388 18.9801 BFGS: 170 11:30:23 -763.582897 19.2324 BFGS: 171 11:30:23 -765.352741 19.3811 BFGS: 172 11:30:23 -767.089786 19.5722 BFGS: 173 11:30:23 -768.796271 19.6787 BFGS: 174 11:30:24 -770.498527 19.9491 BFGS: 175 11:30:24 -772.204758 19.9879 BFGS: 176 11:30:24 -773.918887 20.3019 BFGS: 177 11:30:25 -775.662129 20.3372 BFGS: 178 11:30:25 -777.419152 20.6007 BFGS: 179 11:30:26 -779.139601 20.6746 BFGS: 180 11:30:26 -780.795029 20.8721 BFGS: 181 11:30:26 -782.381183 21.0897 BFGS: 182 11:30:27 -783.908802 21.1976 BFGS: 183 11:30:27 -785.535749 21.4056 BFGS: 184 11:30:28 -787.376334 20.9707 BFGS: 185 11:30:28 -788.992358 20.7299 BFGS: 186 11:30:28 -790.490441 20.0240 BFGS: 187 11:30:29 -791.964191 19.6893 BFGS: 188 11:30:29 -793.438038 18.8889 BFGS: 189 11:30:29 -794.930462 18.4644 BFGS: 190 11:30:30 -796.457047 17.6882 BFGS: 191 11:30:30 -798.010259 17.1010 BFGS: 192 11:30:31 -799.583393 17.1050 BFGS: 193 11:30:31 -801.150096 17.5554 BFGS: 194 11:30:31 -802.663355 18.1508 BFGS: 195 11:30:32 -804.136655 18.6231 BFGS: 196 11:30:32 -805.527249 19.1061 BFGS: 197 11:30:32 -806.908278 19.6197 BFGS: 198 11:30:33 -808.228766 19.8896 BFGS: 199 11:30:33 -809.554186 20.3356 BFGS: 200 11:30:34 -810.847216 20.3277 BFGS: 201 11:30:34 -812.147262 20.5513 BFGS: 202 11:30:34 -813.432801 20.2939 BFGS: 203 11:30:35 -814.717674 20.0736 BFGS: 204 11:30:35 -816.012090 19.5524 BFGS: 205 11:30:36 -817.288591 18.9256 BFGS: 206 11:30:36 -818.586443 18.0309 BFGS: 207 11:30:37 -819.849551 17.0646 BFGS: 208 11:30:37 -821.130295 16.0056 BFGS: 209 11:30:37 -822.443202 14.8369 BFGS: 210 11:30:38 -823.791729 13.8692 BFGS: 211 11:30:38 -825.160895 12.7438 BFGS: 212 11:30:39 -826.574674 12.2095 BFGS: 213 11:30:39 -828.055197 12.1552 BFGS: 214 11:30:39 -829.623957 11.9729 BFGS: 215 11:30:39 -831.232186 11.9900 BFGS: 216 11:30:40 -832.733560 12.0343 BFGS: 217 11:30:40 -834.425455 11.9356 BFGS: 218 11:30:40 -836.134631 11.8549 BFGS: 219 11:30:40 -837.820695 11.8518 BFGS: 220 11:30:41 -839.452007 11.8183 BFGS: 221 11:30:42 -841.060979 11.8072 BFGS: 222 11:30:42 -842.777915 11.8076 BFGS: 223 11:30:43 -844.540023 12.3450 BFGS: 224 11:30:43 -846.345299 12.7309 BFGS: 225 11:30:43 -848.199036 14.4919 BFGS: 226 11:30:43 -849.993500 14.5731 BFGS: 227 11:30:43 -851.732629 16.4715 BFGS: 228 11:30:43 -853.363040 15.6727 BFGS: 229 11:30:43 -854.946618 17.8806 BFGS: 230 11:30:43 -856.335327 15.7944 BFGS: 231 11:30:43 -857.727599 18.0567 BFGS: 232 11:30:43 -859.084914 17.2987 BFGS: 233 11:30:43 -860.191495 15.2942 BFGS: 234 11:30:43 -861.185309 16.3949 BFGS: 235 11:30:43 -862.044207 14.3048 BFGS: 236 11:30:43 -862.746782 13.8307 BFGS: 237 11:30:44 -863.438544 13.4007 BFGS: 238 11:30:44 -864.132314 12.3400 BFGS: 239 11:30:44 -864.826692 12.3489 BFGS: 240 11:30:44 -865.533358 12.5341 BFGS: 241 11:30:44 -866.237853 12.4709 BFGS: 242 11:30:45 -866.932076 12.3386 BFGS: 243 11:30:45 -867.612190 12.2342 BFGS: 244 11:30:45 -868.267439 11.9519 BFGS: 245 11:30:46 -868.902138 11.9156 BFGS: 246 11:30:46 -869.510780 11.5971 BFGS: 247 11:30:47 -870.101794 11.5891 BFGS: 248 11:30:47 -870.674536 11.3662 BFGS: 249 11:30:47 -871.234827 11.3845 BFGS: 250 11:30:47 -871.786878 11.8440 BFGS: 251 11:30:48 -872.334421 12.2450 BFGS: 252 11:30:48 -872.885005 12.5255 BFGS: 253 11:30:48 -873.438309 12.6901 BFGS: 254 11:30:49 -874.005371 12.6841 BFGS: 255 11:30:49 -874.577353 12.4697 BFGS: 256 11:30:49 -875.166174 12.0433 BFGS: 257 11:30:49 -875.748019 11.3085 BFGS: 258 11:30:49 -876.337329 10.4075 BFGS: 259 11:30:49 -876.904390 9.1634 BFGS: 260 11:30:49 -877.469463 7.9401 BFGS: 261 11:30:50 -878.009990 6.4632 BFGS: 262 11:30:50 -878.536910 5.2090 BFGS: 263 11:30:50 -879.033364 4.8572 BFGS: 264 11:30:50 -879.499858 4.3219 BFGS: 265 11:30:50 -879.926018 4.1027 BFGS: 266 11:30:50 -880.305253 4.0701 BFGS: 267 11:30:50 -880.592020 4.1077 BFGS: 268 11:30:51 -880.815645 4.1020 BFGS: 269 11:30:51 -880.990738 4.0574 BFGS: 270 11:30:51 -881.138590 4.0948 BFGS: 271 11:30:51 -881.277174 4.0093 BFGS: 272 11:30:52 -881.418822 4.0964 BFGS: 273 11:30:52 -881.594615 3.9578 BFGS: 274 11:30:52 -881.797069 4.3256 BFGS: 275 11:30:53 -881.967210 4.6283 BFGS: 276 11:30:53 -882.101315 5.0687 BFGS: 277 11:30:53 -882.216540 5.1479 BFGS: 278 11:30:53 -882.329652 5.0616 BFGS: 279 11:30:53 -882.445528 4.8603 BFGS: 280 11:30:53 -882.560906 4.5939 BFGS: 281 11:30:53 -882.690076 4.3087 BFGS: 282 11:30:53 -882.833034 4.2773 BFGS: 283 11:30:53 -883.046131 4.1423 BFGS: 284 11:30:53 -883.259346 3.8082 BFGS: 285 11:30:53 -883.444750 3.4170 BFGS: 286 11:30:54 -883.565045 2.9645 BFGS: 287 11:30:54 -883.628800 3.0467 BFGS: 288 11:30:54 -883.710271 3.4251 BFGS: 289 11:30:54 -883.792373 3.5284 BFGS: 290 11:30:54 -883.864136 3.5089 BFGS: 291 11:30:54 -883.924680 3.3598 BFGS: 292 11:30:54 -883.981312 3.0870 BFGS: 293 11:30:54 -884.034765 3.0942 BFGS: 294 11:30:54 -884.094179 3.1446 BFGS: 295 11:30:54 -884.157346 2.9920 BFGS: 296 11:30:54 -884.220051 2.3206 BFGS: 297 11:30:54 -884.264769 2.5433 BFGS: 298 11:30:54 -884.297430 2.2002 BFGS: 299 11:30:54 -884.321453 1.8652 BFGS: 300 11:30:54 -884.334740 1.6957 BFGS: 301 11:30:54 -884.348250 1.6782 BFGS: 302 11:30:54 -884.362087 1.8099 BFGS: 303 11:30:54 -884.377301 2.0339 BFGS: 304 11:30:54 -884.390212 2.1749 BFGS: 305 11:30:55 -884.401808 2.1801 BFGS: 306 11:30:55 -884.412548 2.0758 BFGS: 307 11:30:55 -884.424979 2.3152 BFGS: 308 11:30:55 -884.438731 2.5544 BFGS: 309 11:30:55 -884.453620 2.6497 BFGS: 310 11:30:55 -884.468494 2.6584 BFGS: 311 11:30:55 -884.482979 2.6885 BFGS: 312 11:30:55 -884.497674 2.7518 BFGS: 313 11:30:55 -884.512616 2.8640 BFGS: 314 11:30:55 -884.527746 3.0023 BFGS: 315 11:30:56 -884.549093 3.2007 BFGS: 316 11:30:56 -884.583437 3.4758 BFGS: 317 11:30:56 -884.635421 3.8332 BFGS: 318 11:30:57 -884.709574 4.2706 BFGS: 319 11:30:57 -884.803463 4.7560 BFGS: 320 11:30:57 -884.910224 5.2658 BFGS: 321 11:30:57 -885.017066 5.7769 BFGS: 322 11:30:57 -885.111079 6.2760 BFGS: 323 11:30:58 -885.187975 6.7127 BFGS: 324 11:30:58 -885.258450 7.0504 BFGS: 325 11:30:58 -885.326844 7.3479 BFGS: 326 11:30:58 -885.396788 7.6095 BFGS: 327 11:30:58 -885.468296 7.8543 BFGS: 328 11:30:58 -885.543520 8.0865 BFGS: 329 11:30:58 -885.619314 8.3215 BFGS: 330 11:30:58 -885.700862 8.5447 BFGS: 331 11:30:59 -885.782206 8.7780 BFGS: 332 11:30:59 -885.869249 9.0063 BFGS: 333 11:30:59 -885.958522 9.2458 BFGS: 334 11:30:59 -886.052564 9.4905 BFGS: 335 11:30:59 -886.149960 9.7380 BFGS: 336 11:30:59 -886.251846 9.9987 BFGS: 337 11:30:59 -886.357725 10.2629 BFGS: 338 11:30:59 -886.468113 10.5464 BFGS: 339 11:30:59 -886.582805 10.8196 BFGS: 340 11:30:59 -886.702160 11.1231 BFGS: 341 11:30:59 -886.825834 11.3983 BFGS: 342 11:30:59 -886.954788 11.7341 BFGS: 343 11:30:59 -887.088138 12.1186 BFGS: 344 11:30:59 -887.226387 12.5376 BFGS: 345 11:30:59 -887.369331 12.9167 BFGS: 346 11:30:59 -887.515697 13.3707 BFGS: 347 11:30:59 -887.667866 13.7160 BFGS: 348 11:31:00 -887.819004 14.2245 BFGS: 349 11:31:00 -887.978438 14.4633 BFGS: 350 11:31:00 -888.130099 15.0022 BFGS: 351 11:31:00 -888.292676 15.1706 BFGS: 352 11:31:00 -888.448548 15.5517 BFGS: 353 11:31:00 -888.617999 15.7142 BFGS: 354 11:31:00 -888.793518 15.7529 BFGS: 355 11:31:00 -888.996924 15.7911 BFGS: 356 11:31:00 -889.257071 15.2862 BFGS: 357 11:31:00 -889.561618 14.6561 BFGS: 358 11:31:00 -889.967356 13.2962 BFGS: 359 11:31:00 -890.332319 12.2003 BFGS: 360 11:31:00 -890.623435 12.0873 BFGS: 361 11:31:00 -890.858322 11.5372 BFGS: 362 11:31:00 -891.083090 11.5495 BFGS: 363 11:31:00 -891.268799 11.2900 BFGS: 364 11:31:00 -891.435773 11.1589 BFGS: 365 11:31:00 -891.574544 11.0628 BFGS: 366 11:31:01 -891.691428 10.9443 BFGS: 367 11:31:01 -891.783700 10.8984 BFGS: 368 11:31:01 -891.857944 10.8002 BFGS: 369 11:31:01 -891.919039 10.7669 BFGS: 370 11:31:01 -891.988467 10.6527 BFGS: 371 11:31:01 -892.092278 10.5930 BFGS: 372 11:31:01 -892.248394 10.4676 BFGS: 373 11:31:01 -892.412654 10.3584 BFGS: 374 11:31:01 -892.585851 10.1880 BFGS: 375 11:31:01 -892.755745 10.0243 BFGS: 376 11:31:01 -892.926490 9.8398 BFGS: 377 11:31:01 -893.088295 9.6922 BFGS: 378 11:31:01 -893.246410 9.7130 BFGS: 379 11:31:01 -893.394061 9.7331 BFGS: 380 11:31:01 -893.539832 9.7192 BFGS: 381 11:31:01 -893.673559 9.6824 BFGS: 382 11:31:01 -893.809887 9.6228 BFGS: 383 11:31:02 -893.932312 9.5652 BFGS: 384 11:31:02 -894.056874 9.4752 BFGS: 385 11:31:02 -894.168020 9.5426 BFGS: 386 11:31:02 -894.275976 9.6758 BFGS: 387 11:31:02 -894.373451 9.9175 BFGS: 388 11:31:02 -894.457593 10.1509 BFGS: 389 11:31:02 -894.537103 10.5450 BFGS: 390 11:31:02 -894.584382 10.8232 BFGS: 391 11:31:02 -894.626620 11.3853 BFGS: 392 11:31:02 -894.650637 11.4042 BFGS: 393 11:31:02 -894.682919 11.3077 BFGS: 394 11:31:02 -894.701523 11.2592 BFGS: 395 11:31:02 -894.712841 11.1438 BFGS: 396 11:31:02 -894.725014 10.9681 BFGS: 397 11:31:02 -894.741452 10.6007 BFGS: 398 11:31:02 -894.756059 10.3706 BFGS: 399 11:31:02 -894.770130 10.1649 BFGS: 400 11:31:02 -894.788315 10.0419 BFGS: 401 11:31:02 -894.813783 9.9479 BFGS: 402 11:31:02 -894.838600 9.7863 BFGS: 403 11:31:03 -894.865417 9.6084 BFGS: 404 11:31:03 -894.926674 9.0086 BFGS: 405 11:31:03 -894.991685 8.4420 BFGS: 406 11:31:03 -895.089795 7.9613 BFGS: 407 11:31:03 -895.234806 7.4771 BFGS: 408 11:31:03 -895.431337 7.0798 BFGS: 409 11:31:03 -895.691578 6.6475 BFGS: 410 11:31:03 -895.993423 6.3296 BFGS: 411 11:31:03 -896.359663 6.6710 BFGS: 412 11:31:03 -896.720105 7.0860 BFGS: 413 11:31:03 -897.032288 7.8152 BFGS: 414 11:31:03 -897.372065 8.7283 BFGS: 415 11:31:03 -898.124058 7.1730 BFGS: 416 11:31:03 -899.022309 7.1091 BFGS: 417 11:31:03 -899.830557 7.1152 BFGS: 418 11:31:03 -900.616019 7.0056 BFGS: 419 11:31:03 -901.377547 7.1173 BFGS: 420 11:31:03 -902.105552 7.5244 BFGS: 421 11:31:03 -902.806055 8.8248 BFGS: 422 11:31:03 -903.472205 10.0319 BFGS: 423 11:31:03 -904.118573 11.1422 BFGS: 424 11:31:04 -904.731866 12.1064 BFGS: 425 11:31:04 -905.335267 12.9731 BFGS: 426 11:31:04 -905.912679 13.6740 BFGS: 427 11:31:04 -906.486910 14.2770 BFGS: 428 11:31:04 -907.049454 14.7210 BFGS: 429 11:31:04 -907.609978 15.0664 BFGS: 430 11:31:04 -908.168861 15.2755 BFGS: 431 11:31:04 -908.725120 15.3989 BFGS: 432 11:31:04 -909.282462 15.4131 BFGS: 433 11:31:04 -909.834546 15.3361 BFGS: 434 11:31:04 -910.389069 15.1985 BFGS: 435 11:31:04 -910.934368 14.9447 BFGS: 436 11:31:04 -911.480654 14.6908 BFGS: 437 11:31:04 -912.019132 14.2781 BFGS: 438 11:31:04 -912.552665 13.9322 BFGS: 439 11:31:04 -913.085107 13.3732 BFGS: 440 11:31:04 -913.599864 12.9729 BFGS: 441 11:31:04 -914.124815 12.2184 BFGS: 442 11:31:05 -914.614530 11.7567 BFGS: 443 11:31:05 -915.113076 11.0241 BFGS: 444 11:31:05 -915.591450 10.3377 BFGS: 445 11:31:05 -916.065698 9.6490 BFGS: 446 11:31:05 -916.526211 9.1099 BFGS: 447 11:31:05 -916.978023 8.5278 BFGS: 448 11:31:05 -917.408260 8.0115 BFGS: 449 11:31:05 -917.828715 7.3133 BFGS: 450 11:31:05 -918.214171 6.8160 BFGS: 451 11:31:05 -918.587631 5.9552 BFGS: 452 11:31:05 -918.920105 5.1729 BFGS: 453 11:31:05 -919.215404 3.9689 BFGS: 454 11:31:05 -919.406868 3.1376 BFGS: 455 11:31:05 -919.529683 2.8941 BFGS: 456 11:31:05 -919.639186 2.3204 BFGS: 457 11:31:05 -919.739143 2.1470 BFGS: 458 11:31:05 -919.811916 1.6722 BFGS: 459 11:31:05 -919.847455 1.7546 BFGS: 460 11:31:05 -919.864896 1.8203 BFGS: 461 11:31:06 -919.888544 1.6757 BFGS: 462 11:31:06 -919.898959 1.6852 BFGS: 463 11:31:06 -919.903971 1.5882 BFGS: 464 11:31:06 -919.908032 1.5775 BFGS: 465 11:31:06 -919.911215 1.5026 BFGS: 466 11:31:06 -919.913696 1.3994 BFGS: 467 11:31:06 -919.915791 1.3408 BFGS: 468 11:31:06 -919.917608 1.2559 BFGS: 469 11:31:06 -919.918894 1.1918 BFGS: 470 11:31:06 -919.919885 1.1481 BFGS: 471 11:31:06 -919.920535 1.1221 BFGS: 472 11:31:06 -919.920884 1.1108 BFGS: 473 11:31:06 -919.921074 1.1084 BFGS: 474 11:31:06 -919.921233 1.0994 BFGS: 475 11:31:06 -919.921445 1.1071 BFGS: 476 11:31:06 -919.921734 1.1096 BFGS: 477 11:31:07 -919.922156 1.1364 BFGS: 478 11:31:07 -919.922639 1.1600 BFGS: 479 11:31:07 -919.923099 1.1867 BFGS: 480 11:31:07 -919.923430 1.1976 BFGS: 481 11:31:07 -919.923713 1.1857 BFGS: 482 11:31:07 -919.924040 1.1724 BFGS: 483 11:31:07 -919.924432 1.1406 BFGS: 484 11:31:07 -919.924952 1.1179 BFGS: 485 11:31:07 -919.925579 1.0990 BFGS: 486 11:31:07 -919.926494 1.0979 BFGS: 487 11:31:07 -919.927670 1.1002 BFGS: 488 11:31:07 -919.929092 1.1119 BFGS: 489 11:31:07 -919.930317 1.1153 BFGS: 490 11:31:07 -919.931253 1.1118 BFGS: 491 11:31:07 -919.931920 1.1026 BFGS: 492 11:31:08 -919.932497 1.0909 BFGS: 493 11:31:08 -919.933038 1.0763 BFGS: 494 11:31:08 -919.933760 1.0608 BFGS: 495 11:31:08 -919.934932 1.0278 BFGS: 496 11:31:08 -919.936914 0.9641 BFGS: 497 11:31:08 -919.939980 0.8447 BFGS: 498 11:31:08 -919.943548 0.6831 BFGS: 499 11:31:08 -919.946876 0.5125 BFGS: 500 11:31:08 -919.949491 0.3677 BFGS: 501 11:31:08 -919.951768 0.3282 BFGS: 502 11:31:08 -919.953876 0.2971 BFGS: 503 11:31:08 -919.955667 0.2387 BFGS: 504 11:31:08 -919.957162 0.2415 BFGS: 505 11:31:08 -919.958229 0.1517 BFGS: 506 11:31:08 -919.958790 0.0752 BFGS: 507 11:31:08 -919.958957 0.0418 BFGS: 508 11:31:08 -919.958996 0.0258 BFGS: 509 11:31:08 -919.959006 0.0175 BFGS: 510 11:31:09 -919.959010 0.0100 BFGS: 511 11:31:09 -919.959012 0.0057 BFGS: 512 11:31:09 -919.959013 0.0048 BFGS: 513 11:31:09 -919.959013 0.0032 BFGS: 514 11:31:09 -919.959013 0.0022 BFGS: 515 11:31:09 -919.959014 0.0012 BFGS: 516 11:31:09 -919.959014 0.0005 BFGS: 517 11:31:09 -919.959014 0.0003 BFGS: 518 11:31:09 -919.959014 0.0002 BFGS: 519 11:31:09 -919.959014 0.0001 BFGS: 520 11:31:09 -919.959014 0.0000 BFGS: 521 11:31:09 -919.959014 0.0000 BFGS: 522 11:31:09 -919.959014 0.0000 BFGS: 523 11:31:09 -919.959014 0.0000 BFGS: 524 11:31:09 -919.959014 0.0000 BFGS: 525 11:31:09 -919.959014 0.0000 BFGS: 526 11:31:09 -919.959014 0.0000 BFGS: 527 11:31:09 -919.959014 0.0000 BFGS: 528 11:31:09 -919.959014 0.0000 BFGS: 529 11:31:09 -919.959014 0.0000 BFGS: 530 11:31:10 -919.959014 0.0000 BFGS: 531 11:31:10 -919.959014 0.0000 BFGS: 532 11:31:10 -919.959014 0.0000 BFGS: 533 11:31:10 -919.959014 0.0000 BFGS: 534 11:31:10 -919.959014 0.0000 BFGS: 535 11:31:10 -919.959014 0.0000 BFGS: 536 11:31:10 -919.959014 0.0000 BFGS: 537 11:31:10 -919.959014 0.0000 BFGS: 538 11:31:10 -919.959014 0.0000 BFGS: 539 11:31:10 -919.959014 0.0000 BFGS: 540 11:31:10 -919.959014 0.0000 BFGS: 541 11:31:10 -919.959014 0.0000 BFGS: 542 11:31:10 -919.959014 0.0000 BFGS: 543 11:31:10 -919.959014 0.0000 BFGS: 544 11:31:10 -919.959014 0.0000 BFGS: 545 11:31:10 -919.959014 0.0000 Minimization converged after 545 steps. Maximum force component: 9.790857906106369e-09 eV/Angstrom Maximum stress component: 4.0088339992682234e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23814293 0.66910267 0.32786336] [0.76185707 0.33089733 0.67213664] [0.46156694 0.69216835 0.03152124] [0.53843306 0.30783165 0.96847876] [0.1646228 0.42025179 0.63623387] [0.8353772 0.57974821 0.36376613] [0.3977133 0.06862191 0.26773472] [0.6022867 0.93137809 0.73226528] [0.15812541 0.11754456 0.42544872] [0.84187459 0.88245544 0.57455128] [0.10032809 0.4561839 0.97010581] [0.89967191 0.5438161 0.02989419] [0.69040902 0.61810286 0.86454705] [0.30959098 0.38189714 0.13545295] [0.36310461 0.97064864 0.90653774] [0.63689539 0.02935136 0.09346226] [0.94290884 0.09697659 0.48128759] [0.05709116 0.90302341 0.51871241] [0.24681628 0.79410047 0.67115331] [0.75318372 0.20589953 0.32884669] [0.48496677 0.50551632 0.6194915 ] [0.51503323 0.49448368 0.3805085 ] [0.29421538 0.04992744 0.66534043] [0.70578462 0.95007256 0.33465957] [0.29638888 0.3478164 0.37638739] [0.70361112 0.6521836 0.62361261] [0.40845573 0.2464708 0.59125945] [0.59154427 0.7535292 0.40874055] [0.09195804 0.12003963 0.85220306] [0.90804196 0.87996037 0.14779694] [0.95994108 0.26694853 0.15501277] [0.04005892 0.73305147 0.84498723]] cellpar = Cell([[5.368159874149677, 0.826470464277591, -0.42831082757709316], [-1.7418854955027996, 5.004125547246276, 0.16163019573506907], [-1.434248230895519, -1.2381768558136832, 4.7633641498418315]]) forces = [[ 3.38882069e-09 9.06500153e-10 -4.26501336e-09] [-3.38882069e-09 -9.06500153e-10 4.26501336e-09] [ 3.17398948e-09 1.81602109e-09 1.85256340e-09] [-3.17398948e-09 -1.81602109e-09 -1.85256340e-09] [ 1.59784543e-09 -1.64842647e-09 -2.64678658e-09] [-1.59784543e-09 1.64842647e-09 2.64678658e-09] [ 3.26830563e-09 5.39050732e-10 -3.49213305e-10] [-3.26830563e-09 -5.39050732e-10 3.49213305e-10] [-4.26569102e-09 2.67252180e-09 -1.06493273e-09] [ 4.26569102e-09 -2.67252180e-09 1.06493273e-09] [-3.08096115e-09 -1.22003730e-09 -4.01861204e-09] [ 3.08096115e-09 1.22003730e-09 4.01861204e-09] [ 3.88438257e-09 5.43034460e-09 -2.51186534e-10] [-3.88438257e-09 -5.43034460e-09 2.51186534e-10] [ 9.79085791e-09 1.91948951e-09 5.94235801e-09] [-9.79085791e-09 -1.91948951e-09 -5.94235801e-09] [ 2.00367989e-09 -7.18688002e-11 -3.08467754e-09] [-2.00367989e-09 7.18688002e-11 3.08467754e-09] [-8.68133300e-09 -6.28374668e-09 -4.01117840e-09] [ 8.68133300e-09 6.28374668e-09 4.01117840e-09] [-2.27307268e-10 -4.63246339e-10 1.52608417e-09] [ 2.27307268e-10 4.63246339e-10 -1.52608417e-09] [ 1.13012322e-09 1.22487782e-10 -1.74653197e-09] [-1.13012322e-09 -1.22487782e-10 1.74653197e-09] [-1.12104468e-10 2.39636359e-09 -2.43995036e-09] [ 1.12104468e-10 -2.39636359e-09 2.43995036e-09] [-1.41896625e-09 -3.38216583e-09 3.81530298e-09] [ 1.41896625e-09 3.38216583e-09 -3.81530298e-09] [-2.77558015e-09 1.02819885e-09 -2.20856531e-10] [ 2.77558015e-09 -1.02819885e-09 2.20856531e-10] [ 3.29411816e-10 -1.88163163e-09 2.73591842e-09] [-3.29411816e-10 1.88163163e-09 -2.73591842e-09]] stress = [-1.57207329e-10 -4.00883400e-10 -8.42579085e-11 -1.09211013e-11 2.51444445e-10 -8.27463679e-11] energy per atom = -28.748719173456838 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0601353 0.20911876 0.8908643 ] [0.76886766 0.75507326 0.83693904] [0.78748807 0.27850395 0.72157209] [0.86688823 0.10342751 0.35869003] [0.54416333 0.61862614 0.37035855] [0.66212992 0.59050911 0.74602759] [0.73796554 0.80711084 0.06674507] [0.78342187 0.80853395 0.39247129] [0.5386502 0.13194448 0.34218551] [0.60435 0.08812683 0.83465107] [0.92271581 0.14047521 0.12504347] [0.77660486 0.34767252 0.49914535] [0.09673712 0.57666439 0.17068729] [0.08892365 0.03525052 0.32400182] [0.62175615 0.62928064 0.5480066 ] [0.44963496 0.11445748 0.76208657]] spacegroup = 2 cell = [[8.6134, 0, 0], [0.81101737095611, 5.2600440743408, 0], [3.3095121503002, 0.4951988629542, 7.5045126192941]] ========================================= Step Time Energy fmax BFGS: 0 11:31:15 -301.173973 34.7046 BFGS: 1 11:31:15 -311.243964 17.4021 BFGS: 2 11:31:15 -316.693615 15.7616 BFGS: 3 11:31:15 -321.397358 9.6787 BFGS: 4 11:31:15 -325.152968 8.2786 BFGS: 5 11:31:15 -328.104587 5.9194 BFGS: 6 11:31:15 -329.956421 5.8730 BFGS: 7 11:31:15 -331.463888 6.1211 BFGS: 8 11:31:15 -332.898314 6.2673 BFGS: 9 11:31:15 -334.337793 6.4027 BFGS: 10 11:31:15 -335.797479 6.5561 BFGS: 11 11:31:15 -337.423689 6.6611 BFGS: 12 11:31:15 -339.059506 7.4667 BFGS: 13 11:31:15 -340.729645 9.2263 BFGS: 14 11:31:15 -342.483282 10.7218 BFGS: 15 11:31:15 -344.221607 13.6747 BFGS: 16 11:31:15 -345.783870 19.0151 BFGS: 17 11:31:16 -347.180597 23.3174 BFGS: 18 11:31:16 -348.560844 27.0856 BFGS: 19 11:31:16 -349.933037 30.8047 BFGS: 20 11:31:16 -351.287596 34.6806 BFGS: 21 11:31:16 -352.615364 38.3004 BFGS: 22 11:31:16 -353.905080 42.0262 BFGS: 23 11:31:16 -355.128352 44.8109 BFGS: 24 11:31:16 -356.343698 47.8482 BFGS: 25 11:31:16 -357.560356 50.3111 BFGS: 26 11:31:16 -358.774948 52.6847 BFGS: 27 11:31:16 -360.001310 54.7891 BFGS: 28 11:31:16 -361.232004 56.8000 BFGS: 29 11:31:16 -362.482049 58.3382 BFGS: 30 11:31:16 -363.719991 60.1266 BFGS: 31 11:31:16 -364.964940 61.2256 BFGS: 32 11:31:16 -366.205403 62.1176 BFGS: 33 11:31:16 -367.434818 63.4190 BFGS: 34 11:31:16 -368.671231 63.3713 BFGS: 35 11:31:16 -369.904449 63.9882 BFGS: 36 11:31:16 -371.138234 63.7783 BFGS: 37 11:31:16 -372.381727 63.3127 BFGS: 38 11:31:16 -373.612958 62.5500 BFGS: 39 11:31:16 -374.843724 61.2474 BFGS: 40 11:31:16 -376.051862 60.3042 BFGS: 41 11:31:16 -377.252370 58.6609 BFGS: 42 11:31:16 -378.452044 57.7299 BFGS: 43 11:31:16 -379.640977 56.2786 BFGS: 44 11:31:16 -380.844324 55.1339 BFGS: 45 11:31:16 -382.050671 54.2314 BFGS: 46 11:31:17 -383.262637 53.3261 BFGS: 47 11:31:17 -384.478153 52.3125 BFGS: 48 11:31:17 -385.695730 51.2530 BFGS: 49 11:31:17 -386.917510 50.1591 BFGS: 50 11:31:17 -388.136334 49.0004 BFGS: 51 11:31:17 -389.353441 47.8798 BFGS: 52 11:31:17 -390.559011 46.6343 BFGS: 53 11:31:17 -391.749200 45.4576 BFGS: 54 11:31:17 -392.924885 44.0994 BFGS: 55 11:31:17 -394.089792 42.9323 BFGS: 56 11:31:17 -395.249588 41.5152 BFGS: 57 11:31:17 -396.411317 40.9132 BFGS: 58 11:31:17 -397.569701 40.5175 BFGS: 59 11:31:17 -398.732792 39.8543 BFGS: 60 11:31:17 -399.888398 39.0923 BFGS: 61 11:31:17 -401.048591 38.2593 BFGS: 62 11:31:17 -402.207685 37.3917 BFGS: 63 11:31:17 -403.375827 36.5282 BFGS: 64 11:31:17 -404.554227 35.7636 BFGS: 65 11:31:17 -405.740077 34.9882 BFGS: 66 11:31:17 -406.935161 34.2441 BFGS: 67 11:31:17 -408.138666 33.5713 BFGS: 68 11:31:17 -409.376133 32.9331 BFGS: 69 11:31:17 -410.521796 31.4872 BFGS: 70 11:31:17 -411.707708 30.5034 BFGS: 71 11:31:17 -412.887188 29.5088 BFGS: 72 11:31:17 -414.065951 28.5681 BFGS: 73 11:31:17 -415.245445 27.5701 BFGS: 74 11:31:17 -416.424098 26.5317 BFGS: 75 11:31:17 -417.602192 25.4697 BFGS: 76 11:31:18 -418.780443 24.6629 BFGS: 77 11:31:18 -419.957188 24.1831 BFGS: 78 11:31:18 -421.133156 23.8173 BFGS: 79 11:31:18 -422.308563 23.2848 BFGS: 80 11:31:18 -423.483452 22.9978 BFGS: 81 11:31:18 -424.659491 22.7994 BFGS: 82 11:31:18 -425.836659 22.7586 BFGS: 83 11:31:18 -427.014978 22.6737 BFGS: 84 11:31:18 -428.211006 22.8871 BFGS: 85 11:31:18 -429.408149 23.1788 BFGS: 86 11:31:18 -430.606731 23.4076 BFGS: 87 11:31:18 -431.836392 23.8597 BFGS: 88 11:31:18 -433.063175 24.2217 BFGS: 89 11:31:18 -434.311797 24.5002 BFGS: 90 11:31:18 -435.608528 24.7772 BFGS: 91 11:31:18 -436.975436 25.0333 BFGS: 92 11:31:18 -438.540176 25.4164 BFGS: 93 11:31:18 -440.099009 25.8278 BFGS: 94 11:31:18 -441.647759 26.3706 BFGS: 95 11:31:18 -443.129383 28.8672 BFGS: 96 11:31:18 -444.542223 31.5737 BFGS: 97 11:31:18 -445.891544 33.7566 BFGS: 98 11:31:18 -447.231733 35.8824 BFGS: 99 11:31:18 -448.572139 38.0771 BFGS: 100 11:31:18 -449.915630 40.3180 BFGS: 101 11:31:18 -451.268227 42.6020 BFGS: 102 11:31:18 -452.707681 45.0585 BFGS: 103 11:31:18 -454.026022 47.3663 BFGS: 104 11:31:18 -455.346113 49.6566 BFGS: 105 11:31:18 -456.680409 51.9495 BFGS: 106 11:31:18 -458.023947 54.3010 BFGS: 107 11:31:18 -459.365295 56.6454 BFGS: 108 11:31:18 -460.700460 59.0812 BFGS: 109 11:31:18 -462.036546 61.3900 BFGS: 110 11:31:18 -463.375077 63.8474 BFGS: 111 11:31:19 -464.715612 66.1368 BFGS: 112 11:31:19 -466.051926 68.5466 BFGS: 113 11:31:19 -467.393086 70.8525 BFGS: 114 11:31:19 -468.735949 73.1332 BFGS: 115 11:31:19 -470.084056 75.4411 BFGS: 116 11:31:19 -471.429818 77.5933 BFGS: 117 11:31:19 -472.782157 79.8385 BFGS: 118 11:31:19 -474.137896 81.8774 BFGS: 119 11:31:19 -475.493795 83.9794 BFGS: 120 11:31:19 -476.854458 85.9712 BFGS: 121 11:31:19 -478.213892 87.8487 BFGS: 122 11:31:19 -479.582618 89.7483 BFGS: 123 11:31:19 -480.948734 91.5251 BFGS: 124 11:31:19 -482.313393 93.3296 BFGS: 125 11:31:19 -483.678709 95.0274 BFGS: 126 11:31:19 -485.052012 96.6932 BFGS: 127 11:31:19 -486.436351 98.2687 BFGS: 128 11:31:19 -487.807714 99.9962 BFGS: 129 11:31:19 -489.163918 101.5981 BFGS: 130 11:31:19 -490.602285 102.3115 BFGS: 131 11:31:19 -491.975354 103.8727 BFGS: 132 11:31:19 -493.335839 105.5771 BFGS: 133 11:31:19 -494.684506 107.3508 BFGS: 134 11:31:19 -496.028097 109.1744 BFGS: 135 11:31:19 -497.374589 110.8986 BFGS: 136 11:31:19 -498.724716 112.5320 BFGS: 137 11:31:19 -500.080051 114.0065 BFGS: 138 11:31:19 -501.433525 115.4478 BFGS: 139 11:31:19 -502.796383 116.5449 BFGS: 140 11:31:19 -504.159511 117.5995 BFGS: 141 11:31:20 -505.563353 118.2664 BFGS: 142 11:31:20 -506.977013 118.8173 BFGS: 143 11:31:20 -508.357050 119.4690 BFGS: 144 11:31:20 -509.698987 120.2230 BFGS: 145 11:31:20 -510.979223 120.1691 BFGS: 146 11:31:20 -512.292205 120.7198 BFGS: 147 11:31:20 -513.642952 120.9430 BFGS: 148 11:31:20 -515.016605 120.9901 BFGS: 149 11:31:20 -516.385383 121.0109 BFGS: 150 11:31:20 -517.757052 120.9571 BFGS: 151 11:31:20 -519.161690 120.7677 BFGS: 152 11:31:20 -520.583873 120.7884 BFGS: 153 11:31:20 -522.051781 120.3508 BFGS: 154 11:31:20 -523.554150 120.2956 BFGS: 155 11:31:20 -525.103964 119.9223 BFGS: 156 11:31:20 -526.703941 119.6870 BFGS: 157 11:31:20 -528.328560 119.3377 BFGS: 158 11:31:20 -529.981204 118.8664 BFGS: 159 11:31:20 -531.659811 118.4584 BFGS: 160 11:31:20 -533.348924 117.8795 BFGS: 161 11:31:20 -535.063243 117.3602 BFGS: 162 11:31:20 -536.783878 116.6699 BFGS: 163 11:31:20 -538.517780 116.0205 BFGS: 164 11:31:20 -540.275168 115.1721 BFGS: 165 11:31:20 -542.045727 114.3020 BFGS: 166 11:31:20 -543.840457 113.2298 BFGS: 167 11:31:20 -545.648967 112.1135 BFGS: 168 11:31:21 -547.481236 110.7348 BFGS: 169 11:31:21 -549.323496 109.5217 BFGS: 170 11:31:21 -551.191915 107.7429 BFGS: 171 11:31:21 -553.060183 106.5040 BFGS: 172 11:31:21 -554.947337 104.6030 BFGS: 173 11:31:21 -556.832892 102.5682 BFGS: 174 11:31:21 -558.573834 102.1495 BFGS: 175 11:31:21 -560.260756 98.6008 BFGS: 176 11:31:21 -561.878627 98.0697 BFGS: 177 11:31:21 -563.637552 96.4505 BFGS: 178 11:31:21 -565.463246 94.5110 BFGS: 179 11:31:21 -567.521013 93.8274 BFGS: 180 11:31:21 -569.674917 91.0929 BFGS: 181 11:31:21 -572.059449 89.3852 BFGS: 182 11:31:21 -574.813826 86.5019 BFGS: 183 11:31:21 -577.730802 83.2030 BFGS: 184 11:31:21 -580.727174 81.3102 BFGS: 185 11:31:21 -583.907527 78.6363 BFGS: 186 11:31:21 -587.140854 77.0127 BFGS: 187 11:31:21 -590.500515 74.8345 BFGS: 188 11:31:21 -593.856716 73.4583 BFGS: 189 11:31:21 -597.363080 71.2551 BFGS: 190 11:31:21 -600.812690 69.9944 BFGS: 191 11:31:21 -604.555156 67.7269 BFGS: 192 11:31:21 -608.251357 66.1736 BFGS: 193 11:31:22 -612.149342 64.0485 BFGS: 194 11:31:22 -616.084802 62.3199 BFGS: 195 11:31:22 -620.127693 59.9199 BFGS: 196 11:31:22 -624.301642 58.1550 BFGS: 197 11:31:22 -628.524492 56.3534 BFGS: 198 11:31:22 -632.959860 54.7882 BFGS: 199 11:31:22 -637.455989 52.8545 BFGS: 200 11:31:22 -642.168470 50.8134 BFGS: 201 11:31:22 -646.937793 48.4520 BFGS: 202 11:31:22 -651.834406 47.1625 BFGS: 203 11:31:22 -656.788318 44.8317 BFGS: 204 11:31:22 -661.651898 43.4011 BFGS: 205 11:31:22 -666.460868 40.7535 BFGS: 206 11:31:22 -670.884166 39.3070 BFGS: 207 11:31:22 -675.006423 37.0514 BFGS: 208 11:31:22 -678.687258 35.9682 BFGS: 209 11:31:22 -682.082352 34.4416 BFGS: 210 11:31:22 -685.223075 33.5547 BFGS: 211 11:31:22 -688.134610 32.3135 BFGS: 212 11:31:22 -691.052706 31.3091 BFGS: 213 11:31:22 -693.874835 29.8644 BFGS: 214 11:31:22 -696.666396 28.7217 BFGS: 215 11:31:22 -699.369462 27.1370 BFGS: 216 11:31:22 -702.026934 26.8439 BFGS: 217 11:31:22 -704.620664 27.8116 BFGS: 218 11:31:23 -707.163968 27.2204 BFGS: 219 11:31:23 -709.806422 27.0260 BFGS: 220 11:31:23 -712.489986 25.4693 BFGS: 221 11:31:23 -715.282116 23.2327 BFGS: 222 11:31:23 -717.701884 22.5212 BFGS: 223 11:31:23 -719.921221 21.9857 BFGS: 224 11:31:23 -721.935847 21.0140 BFGS: 225 11:31:23 -723.895837 20.0875 BFGS: 226 11:31:23 -725.794466 18.7462 BFGS: 227 11:31:23 -727.663171 17.3402 BFGS: 228 11:31:23 -729.520684 15.7884 BFGS: 229 11:31:23 -731.290912 14.1629 BFGS: 230 11:31:23 -733.037023 14.4404 BFGS: 231 11:31:23 -734.698193 14.4273 BFGS: 232 11:31:23 -736.281290 14.2821 BFGS: 233 11:31:23 -737.799249 14.0897 BFGS: 234 11:31:23 -739.244636 13.9402 BFGS: 235 11:31:23 -740.648616 13.9189 BFGS: 236 11:31:23 -742.011972 13.9574 BFGS: 237 11:31:23 -743.349404 13.9379 BFGS: 238 11:31:23 -744.666164 13.9288 BFGS: 239 11:31:23 -745.962107 14.0430 BFGS: 240 11:31:23 -747.250693 14.8803 BFGS: 241 11:31:23 -748.520493 15.6513 BFGS: 242 11:31:23 -749.792165 16.4728 BFGS: 243 11:31:24 -751.054613 17.1659 BFGS: 244 11:31:24 -752.332396 17.9064 BFGS: 245 11:31:24 -753.620844 18.4918 BFGS: 246 11:31:24 -754.924438 19.1197 BFGS: 247 11:31:24 -756.235091 19.6771 BFGS: 248 11:31:24 -757.557520 20.2578 BFGS: 249 11:31:24 -758.893396 20.7750 BFGS: 250 11:31:24 -760.243276 21.2617 BFGS: 251 11:31:24 -761.609241 21.7028 BFGS: 252 11:31:24 -762.980962 22.0803 BFGS: 253 11:31:24 -764.365442 22.4261 BFGS: 254 11:31:24 -765.750439 22.6742 BFGS: 255 11:31:24 -767.148599 22.8888 BFGS: 256 11:31:24 -768.544217 22.9528 BFGS: 257 11:31:24 -769.950815 22.9948 BFGS: 258 11:31:24 -771.341754 22.8321 BFGS: 259 11:31:24 -772.739235 22.6982 BFGS: 260 11:31:24 -774.127610 22.6399 BFGS: 261 11:31:24 -775.542460 22.7641 BFGS: 262 11:31:24 -776.958981 22.9497 BFGS: 263 11:31:24 -778.451344 23.0216 BFGS: 264 11:31:24 -779.951003 23.0199 BFGS: 265 11:31:24 -781.337066 22.9324 BFGS: 266 11:31:24 -782.595576 22.6368 BFGS: 267 11:31:25 -783.765816 22.4650 BFGS: 268 11:31:25 -784.897898 22.0222 BFGS: 269 11:31:25 -786.009237 21.9740 BFGS: 270 11:31:25 -787.104138 21.6391 BFGS: 271 11:31:25 -788.203835 21.5935 BFGS: 272 11:31:25 -789.271940 21.5468 BFGS: 273 11:31:25 -790.343446 21.4374 BFGS: 274 11:31:25 -791.377396 21.6455 BFGS: 275 11:31:25 -792.404591 22.4132 BFGS: 276 11:31:25 -793.409664 22.9646 BFGS: 277 11:31:25 -794.404099 23.5271 BFGS: 278 11:31:25 -795.388236 23.9002 BFGS: 279 11:31:25 -796.365685 24.2470 BFGS: 280 11:31:25 -797.339907 24.4336 BFGS: 281 11:31:25 -798.311429 24.5782 BFGS: 282 11:31:25 -799.285588 24.5961 BFGS: 283 11:31:25 -800.260008 24.5676 BFGS: 284 11:31:25 -801.239336 24.4448 BFGS: 285 11:31:25 -802.218531 24.2709 BFGS: 286 11:31:25 -803.197428 24.0260 BFGS: 287 11:31:25 -804.167788 23.7350 BFGS: 288 11:31:25 -805.121514 23.4108 BFGS: 289 11:31:25 -806.048418 23.0554 BFGS: 290 11:31:25 -806.944494 22.7157 BFGS: 291 11:31:26 -807.831570 22.3744 BFGS: 292 11:31:26 -808.727359 22.0687 BFGS: 293 11:31:26 -809.634942 21.7066 BFGS: 294 11:31:26 -810.546190 21.3603 BFGS: 295 11:31:26 -811.455021 20.9061 BFGS: 296 11:31:26 -812.349028 20.5002 BFGS: 297 11:31:26 -813.224425 19.9586 BFGS: 298 11:31:26 -814.074293 19.5088 BFGS: 299 11:31:26 -814.899726 18.9099 BFGS: 300 11:31:26 -815.698064 18.4054 BFGS: 301 11:31:26 -816.471032 18.0273 BFGS: 302 11:31:26 -817.218429 17.7984 BFGS: 303 11:31:26 -817.942144 17.6845 BFGS: 304 11:31:26 -818.644421 17.5892 BFGS: 305 11:31:26 -819.326931 17.4575 BFGS: 306 11:31:26 -819.991302 17.3300 BFGS: 307 11:31:26 -820.637361 17.1890 BFGS: 308 11:31:26 -821.265216 17.0487 BFGS: 309 11:31:26 -821.873507 16.9135 BFGS: 310 11:31:26 -822.463067 16.7725 BFGS: 311 11:31:26 -823.033663 16.6467 BFGS: 312 11:31:26 -823.587328 16.5049 BFGS: 313 11:31:26 -824.124300 16.3866 BFGS: 314 11:31:27 -824.646912 16.2389 BFGS: 315 11:31:27 -825.155495 16.1251 BFGS: 316 11:31:27 -825.652029 15.9636 BFGS: 317 11:31:27 -826.136969 15.8451 BFGS: 318 11:31:27 -826.612051 15.6693 BFGS: 319 11:31:27 -827.077711 15.5356 BFGS: 320 11:31:27 -827.535634 15.3386 BFGS: 321 11:31:27 -827.986234 15.1779 BFGS: 322 11:31:27 -828.431188 14.9539 BFGS: 323 11:31:27 -828.872063 14.7536 BFGS: 324 11:31:27 -829.310382 14.4919 BFGS: 325 11:31:27 -829.748882 14.2344 BFGS: 326 11:31:27 -830.189414 13.9045 BFGS: 327 11:31:27 -830.633506 13.5619 BFGS: 328 11:31:27 -831.076909 13.1409 BFGS: 329 11:31:27 -831.512801 12.6956 BFGS: 330 11:31:27 -831.934305 12.1917 BFGS: 331 11:31:27 -832.337131 11.6797 BFGS: 332 11:31:27 -832.719780 11.5643 BFGS: 333 11:31:27 -833.082584 11.6421 BFGS: 334 11:31:27 -833.427691 11.7015 BFGS: 335 11:31:27 -833.756357 11.7489 BFGS: 336 11:31:27 -834.069407 11.8030 BFGS: 337 11:31:28 -834.365636 11.8545 BFGS: 338 11:31:28 -834.644156 11.9047 BFGS: 339 11:31:28 -834.904319 11.9335 BFGS: 340 11:31:28 -835.147373 11.9572 BFGS: 341 11:31:28 -835.375393 11.9559 BFGS: 342 11:31:28 -835.591972 11.9688 BFGS: 343 11:31:28 -835.800155 11.9571 BFGS: 344 11:31:28 -836.005341 11.9766 BFGS: 345 11:31:28 -836.212689 11.9568 BFGS: 346 11:31:28 -836.429377 11.9980 BFGS: 347 11:31:28 -836.661667 11.9773 BFGS: 348 11:31:28 -836.918156 12.0430 BFGS: 349 11:31:28 -837.203823 12.0318 BFGS: 350 11:31:28 -837.526891 12.1209 BFGS: 351 11:31:28 -837.889984 12.1215 BFGS: 352 11:31:28 -838.270568 12.1952 BFGS: 353 11:31:28 -838.619082 12.1624 BFGS: 354 11:31:28 -838.924585 12.1714 BFGS: 355 11:31:28 -839.195317 12.0671 BFGS: 356 11:31:28 -839.420902 12.0269 BFGS: 357 11:31:28 -839.613964 11.7839 BFGS: 358 11:31:28 -839.777068 11.6953 BFGS: 359 11:31:28 -839.945928 11.4948 BFGS: 360 11:31:29 -840.137086 11.4948 BFGS: 361 11:31:29 -840.346274 11.2956 BFGS: 362 11:31:29 -840.593556 10.8302 BFGS: 363 11:31:29 -840.881348 10.0239 BFGS: 364 11:31:29 -841.176611 9.2011 BFGS: 365 11:31:29 -841.437979 8.4387 BFGS: 366 11:31:29 -841.662772 7.8802 BFGS: 367 11:31:29 -841.863681 7.5037 BFGS: 368 11:31:29 -842.050145 7.3216 BFGS: 369 11:31:29 -842.226024 7.1631 BFGS: 370 11:31:29 -842.393965 6.9897 BFGS: 371 11:31:29 -842.554981 6.8115 BFGS: 372 11:31:29 -842.710126 6.5957 BFGS: 373 11:31:29 -842.860099 6.4772 BFGS: 374 11:31:29 -843.004771 6.3392 BFGS: 375 11:31:29 -843.142654 6.1704 BFGS: 376 11:31:29 -843.274339 5.9932 BFGS: 377 11:31:29 -843.397396 5.7901 BFGS: 378 11:31:29 -843.512284 5.5834 BFGS: 379 11:31:29 -843.618222 5.3425 BFGS: 380 11:31:29 -843.717787 5.0927 BFGS: 381 11:31:29 -843.813373 4.8340 BFGS: 382 11:31:29 -843.914542 4.8816 BFGS: 383 11:31:30 -844.026450 5.1826 BFGS: 384 11:31:30 -844.176577 6.6824 BFGS: 385 11:31:30 -844.335247 7.3705 BFGS: 386 11:31:30 -844.504411 8.5870 BFGS: 387 11:31:30 -844.679015 9.3544 BFGS: 388 11:31:30 -844.863598 10.3505 BFGS: 389 11:31:30 -845.057445 10.9961 BFGS: 390 11:31:30 -845.269103 11.9101 BFGS: 391 11:31:30 -845.494722 12.4468 BFGS: 392 11:31:30 -845.745388 13.2814 BFGS: 393 11:31:30 -846.011421 13.7302 BFGS: 394 11:31:30 -846.304332 14.4523 BFGS: 395 11:31:30 -846.608998 14.8287 BFGS: 396 11:31:30 -846.941108 15.4410 BFGS: 397 11:31:30 -847.275685 15.7153 BFGS: 398 11:31:30 -847.642975 16.2651 BFGS: 399 11:31:30 -847.993495 16.3705 BFGS: 400 11:31:30 -848.390808 16.8761 BFGS: 401 11:31:30 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-907.598562 2.4702 BFGS: 714 11:31:45 -907.598597 2.4672 BFGS: 715 11:31:45 -907.598617 2.4654 BFGS: 716 11:31:45 -907.598640 2.4632 BFGS: 717 11:31:45 -907.598683 2.4599 BFGS: 718 11:31:46 -907.598782 2.4533 BFGS: 719 11:31:46 -907.599015 2.4413 BFGS: 720 11:31:46 -907.599590 2.4183 BFGS: 721 11:31:46 -907.600967 2.3772 BFGS: 722 11:31:46 -907.604286 2.3038 BFGS: 723 11:31:46 -907.611956 2.2205 BFGS: 724 11:31:46 -907.629141 2.3726 BFGS: 725 11:31:46 -907.664659 2.4290 BFGS: 726 11:31:46 -907.728503 2.2225 BFGS: 727 11:31:46 -907.804151 1.8477 BFGS: 728 11:31:46 -907.881683 1.4279 BFGS: 729 11:31:46 -907.936112 1.2032 BFGS: 730 11:31:46 -907.953015 1.2439 BFGS: 731 11:31:46 -907.958335 1.2827 BFGS: 732 11:31:46 -907.959258 1.2413 BFGS: 733 11:31:46 -907.959587 1.1985 BFGS: 734 11:31:46 -907.959765 1.1738 BFGS: 735 11:31:46 -907.959902 1.1525 BFGS: 736 11:31:46 -907.959969 1.1528 BFGS: 737 11:31:46 -907.960048 1.1573 BFGS: 738 11:31:46 -907.960060 1.1592 BFGS: 739 11:31:47 -907.960083 1.1637 BFGS: 740 11:31:47 -907.960137 1.1711 BFGS: 741 11:31:47 -907.960244 1.1797 BFGS: 742 11:31:47 -907.960521 1.1928 BFGS: 743 11:31:47 -907.961179 1.2101 BFGS: 744 11:31:47 -907.962846 1.2336 BFGS: 745 11:31:47 -907.966959 1.2669 BFGS: 746 11:31:47 -907.976916 1.2970 BFGS: 747 11:31:47 -907.994271 1.3038 BFGS: 748 11:31:47 -908.013880 1.4139 BFGS: 749 11:31:47 -908.034893 1.4474 BFGS: 750 11:31:47 -908.056866 1.4221 BFGS: 751 11:31:47 -908.078901 1.3622 BFGS: 752 11:31:47 -908.100552 1.2685 BFGS: 753 11:31:47 -908.120787 1.1575 BFGS: 754 11:31:47 -908.139220 1.0407 BFGS: 755 11:31:47 -908.154991 0.9379 BFGS: 756 11:31:47 -908.167935 0.8721 BFGS: 757 11:31:47 -908.178155 0.8667 BFGS: 758 11:31:47 -908.186626 0.9167 BFGS: 759 11:31:48 -908.193853 1.0240 BFGS: 760 11:31:48 -908.200681 1.1572 BFGS: 761 11:31:48 -908.207827 1.3177 BFGS: 762 11:31:48 -908.218940 1.5176 BFGS: 763 11:31:48 -908.239633 1.8140 BFGS: 764 11:31:48 -908.281685 2.2449 BFGS: 765 11:31:48 -908.372188 2.8598 BFGS: 766 11:31:48 -908.553264 3.5745 BFGS: 767 11:31:48 -908.864649 4.3167 BFGS: 768 11:31:48 -909.358687 4.9402 BFGS: 769 11:31:48 -910.000665 5.2233 BFGS: 770 11:31:48 -910.722804 4.9077 BFGS: 771 11:31:48 -911.243319 4.3448 BFGS: 772 11:31:48 -911.492789 3.6894 BFGS: 773 11:31:48 -911.657014 3.0910 BFGS: 774 11:31:48 -911.797666 2.8826 BFGS: 775 11:31:48 -911.909758 2.7233 BFGS: 776 11:31:48 -912.007469 2.3973 BFGS: 777 11:31:48 -912.084243 2.5208 BFGS: 778 11:31:48 -912.148426 2.3650 BFGS: 779 11:31:48 -912.191337 2.1414 BFGS: 780 11:31:49 -912.213878 2.2035 BFGS: 781 11:31:49 -912.234057 1.9182 BFGS: 782 11:31:49 -912.252026 1.8396 BFGS: 783 11:31:49 -912.268319 1.7251 BFGS: 784 11:31:49 -912.282294 1.7323 BFGS: 785 11:31:49 -912.294481 1.6230 BFGS: 786 11:31:49 -912.304616 1.6472 BFGS: 787 11:31:49 -912.313213 1.5504 BFGS: 788 11:31:49 -912.319816 1.5414 BFGS: 789 11:31:49 -912.324650 1.4997 BFGS: 790 11:31:49 -912.327122 1.4232 BFGS: 791 11:31:49 -912.327997 1.5095 BFGS: 792 11:31:49 -912.328891 1.4838 BFGS: 793 11:31:49 -912.329323 1.5345 BFGS: 794 11:31:49 -912.329534 1.5151 BFGS: 795 11:31:49 -912.329777 1.5165 BFGS: 796 11:31:49 -912.329911 1.5229 BFGS: 797 11:31:49 -912.329988 1.5430 BFGS: 798 11:31:49 -912.330031 1.5527 BFGS: 799 11:31:49 -912.330072 1.5622 BFGS: 800 11:31:49 -912.330099 1.5672 BFGS: 801 11:31:49 -912.330118 1.5637 BFGS: 802 11:31:50 -912.330129 1.5612 BFGS: 803 11:31:50 -912.330134 1.5564 BFGS: 804 11:31:50 -912.330140 1.5518 BFGS: 805 11:31:50 -912.330143 1.5485 BFGS: 806 11:31:50 -912.330152 1.5469 BFGS: 807 11:31:50 -912.330168 1.5454 BFGS: 808 11:31:50 -912.330208 1.5469 BFGS: 809 11:31:50 -912.330303 1.5474 BFGS: 810 11:31:50 -912.330547 1.5509 BFGS: 811 11:31:50 -912.331158 1.5484 BFGS: 812 11:31:50 -912.332699 1.5381 BFGS: 813 11:31:50 -912.336118 1.5016 BFGS: 814 11:31:50 -912.345107 1.3825 BFGS: 815 11:31:50 -912.362147 1.1358 BFGS: 816 11:31:50 -912.389520 0.7981 BFGS: 817 11:31:50 -912.415821 0.7102 BFGS: 818 11:31:50 -912.429293 0.4132 BFGS: 819 11:31:50 -912.432968 0.2927 BFGS: 820 11:31:50 -912.433799 0.2613 BFGS: 821 11:31:50 -912.434039 0.2137 BFGS: 822 11:31:50 -912.434098 0.2163 BFGS: 823 11:31:50 -912.434112 0.2126 BFGS: 824 11:31:51 -912.434119 0.2091 BFGS: 825 11:31:51 -912.434121 0.2089 BFGS: 826 11:31:51 -912.434122 0.2099 BFGS: 827 11:31:51 -912.434123 0.2103 BFGS: 828 11:31:51 -912.434123 0.2107 BFGS: 829 11:31:51 -912.434123 0.2111 BFGS: 830 11:31:51 -912.434123 0.2116 BFGS: 831 11:31:51 -912.434125 0.2120 BFGS: 832 11:31:51 -912.434128 0.2125 BFGS: 833 11:31:51 -912.434136 0.2128 BFGS: 834 11:31:51 -912.434158 0.2130 BFGS: 835 11:31:51 -912.434212 0.2119 BFGS: 836 11:31:51 -912.434351 0.2082 BFGS: 837 11:31:51 -912.434679 0.1983 BFGS: 838 11:31:51 -912.435289 0.1969 BFGS: 839 11:31:51 -912.436343 0.1567 BFGS: 840 11:31:51 -912.437156 0.0968 BFGS: 841 11:31:51 -912.437448 0.0392 BFGS: 842 11:31:51 -912.437487 0.0181 BFGS: 843 11:31:51 -912.437492 0.0094 BFGS: 844 11:31:51 -912.437494 0.0034 BFGS: 845 11:31:52 -912.437494 0.0010 BFGS: 846 11:31:52 -912.437494 0.0002 BFGS: 847 11:31:52 -912.437494 0.0001 BFGS: 848 11:31:52 -912.437494 0.0000 BFGS: 849 11:31:52 -912.437494 0.0000 BFGS: 850 11:31:52 -912.437494 0.0000 BFGS: 851 11:31:52 -912.437494 0.0000 BFGS: 852 11:31:52 -912.437494 0.0000 BFGS: 853 11:31:52 -912.437494 0.0000 BFGS: 854 11:31:52 -912.437494 0.0000 BFGS: 855 11:31:52 -912.437494 0.0000 BFGS: 856 11:31:52 -912.437494 0.0000 BFGS: 857 11:31:52 -912.437494 0.0000 BFGS: 858 11:31:52 -912.437494 0.0000 Minimization converged after 858 steps. Maximum force component: 7.470638420774557e-09 eV/Angstrom Maximum stress component: 5.06099130533323e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.02584958 0.25103868 0.92198799] [0.97415042 0.74896132 0.07801201] [0.96239627 0.78219529 0.7472563 ] [0.03760373 0.21780471 0.2527437 ] [0.68163226 0.29751274 0.84785998] [0.31836774 0.70248726 0.15214002] [0.90428424 0.73432161 0.43828372] [0.09571576 0.26567839 0.56171628] [0.49178465 0.61378154 0.57316625] [0.50821535 0.38621846 0.42683375] [0.27903906 0.56522819 0.89114582] [0.72096094 0.43477181 0.10885418] [0.71892822 0.98673222 0.02895558] [0.28107178 0.01326778 0.97104442] [0.7514233 0.42791044 0.293077 ] [0.2485767 0.57208956 0.706923 ] [0.57623428 0.91327821 0.53868693] [0.42376572 0.08672179 0.46131307] [0.32751519 0.32232626 0.99502342] [0.67248481 0.67767374 0.00497658] [0.67489357 0.14317374 0.3975366 ] [0.32510643 0.85682626 0.6024634 ] [0.68466703 0.40392878 0.50864277] [0.31533297 0.59607122 0.49135723] [0.24439849 0.8537155 0.81481828] [0.75560151 0.1462845 0.18518172] [0.25189811 0.87961429 0.43535685] [0.74810189 0.12038571 0.56464315] [0.55993659 0.78784623 0.78775345] [0.44006341 0.21215377 0.21224655] [0.41610147 0.22879357 0.70371158] [0.58389853 0.77120643 0.29628842]] cellpar = Cell([[5.430868255217434, -0.7080514324960275, 1.4048698575364036], [0.46106935213709305, 3.965832266164899, 0.03786008358328638], [1.1946826698839719, -0.2950690385000236, 6.462427728124724]]) forces = [[ 2.42039509e-09 -7.16269063e-10 -8.19028532e-10] [-2.42039509e-09 7.16269063e-10 8.19028532e-10] [-1.05488233e-10 -1.31971118e-09 9.18864231e-10] [ 1.05488233e-10 1.31971118e-09 -9.18864231e-10] [-1.56858221e-09 5.26369210e-10 -6.16702125e-10] [ 1.56858221e-09 -5.26369210e-10 6.16702125e-10] [ 6.18964759e-10 -7.48395893e-10 -1.17475398e-09] [-6.18964759e-10 7.48395893e-10 1.17475398e-09] [ 3.41310545e-09 -5.62125360e-09 2.81049189e-09] [-3.41310545e-09 5.62125360e-09 -2.81049189e-09] [-6.65170100e-11 1.45923277e-09 -6.53851013e-10] [ 6.65170100e-11 -1.45923277e-09 6.53851013e-10] [-1.28498699e-10 -3.18804524e-09 3.04901578e-09] [ 1.28498699e-10 3.18804524e-09 -3.04901578e-09] [ 2.32708980e-09 1.99890193e-09 -3.36677382e-11] [-2.32708980e-09 -1.99890193e-09 3.36677382e-11] [ 7.17481932e-10 2.60102664e-09 1.30978434e-09] [-7.17481932e-10 -2.60102664e-09 -1.30978434e-09] [-3.85134814e-09 -1.88713049e-09 1.87191085e-09] [ 3.85134814e-09 1.88713049e-09 -1.87191085e-09] [ 2.71397162e-09 -1.92685275e-09 -8.71866006e-11] [-2.71397162e-09 1.92685275e-09 8.71866006e-11] [-2.97094761e-09 1.73269976e-09 -2.50599236e-09] [ 2.97094761e-09 -1.73269976e-09 2.50599236e-09] [ 1.13484649e-09 5.06302212e-10 -2.50566931e-10] [-1.13484649e-09 -5.06302212e-10 2.50566931e-10] [ 7.07804343e-10 -2.67297068e-10 3.15827249e-10] [-7.07804343e-10 2.67297068e-10 -3.15827249e-10] [ 1.76037249e-10 -7.67430413e-10 3.42216030e-09] [-1.76037249e-10 7.67430413e-10 -3.42216030e-09] [-6.50564186e-10 -1.10216671e-09 7.47063842e-09] [ 6.50564186e-10 1.10216671e-09 -7.47063842e-09]] stress = [ 9.11741485e-12 -5.06099131e-11 4.20214657e-11 -1.85903267e-11 4.15936111e-11 -7.02472449e-12] energy per atom = -28.51367170287394 =============================================== 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