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 13:25:40 -332.787615 32.6571 BFGS: 1 13:25:40 -346.344643 15.1861 BFGS: 2 13:25:40 -352.604912 21.7946 BFGS: 3 13:25:40 -357.708400 11.7236 BFGS: 4 13:25:40 -360.806306 10.5456 BFGS: 5 13:25:40 -363.001087 7.0467 BFGS: 6 13:25:40 -364.740954 6.8017 BFGS: 7 13:25:41 -366.225908 6.6108 BFGS: 8 13:25:41 -367.560022 6.3930 BFGS: 9 13:25:41 -368.777034 6.1667 BFGS: 10 13:25:41 -369.918624 6.0185 BFGS: 11 13:25:41 -371.028780 5.9558 BFGS: 12 13:25:42 -372.110996 5.9104 BFGS: 13 13:25:42 -373.181329 5.8730 BFGS: 14 13:25:42 -374.254632 5.8362 BFGS: 15 13:25:42 -375.335936 5.8151 BFGS: 16 13:25:43 -376.424972 5.8069 BFGS: 17 13:25:43 -377.510766 5.7971 BFGS: 18 13:25:43 -378.582632 5.7850 BFGS: 19 13:25:43 -379.636927 5.7682 BFGS: 20 13:25:43 -380.667716 5.7485 BFGS: 21 13:25:43 -381.676135 6.1266 BFGS: 22 13:25:44 -382.656912 6.7005 BFGS: 23 13:25:44 -383.613110 7.4774 BFGS: 24 13:25:44 -384.542504 7.7814 BFGS: 25 13:25:44 -385.454967 8.6321 BFGS: 26 13:25:44 -386.355258 9.0361 BFGS: 27 13:25:44 -387.245260 9.6190 BFGS: 28 13:25:45 -388.131054 10.2249 BFGS: 29 13:25:45 -389.015141 10.7909 BFGS: 30 13:25:45 -389.891393 11.2208 BFGS: 31 13:25:45 -390.922721 11.5138 BFGS: 32 13:25:45 -392.193466 12.6336 BFGS: 33 13:25:45 -393.528986 13.0258 BFGS: 34 13:25:45 -395.341908 12.2866 BFGS: 35 13:25:46 -397.801909 11.7138 BFGS: 36 13:25:46 -400.547542 10.8370 BFGS: 37 13:25:46 -403.414805 10.8527 BFGS: 38 13:25:46 -406.194402 11.3665 BFGS: 39 13:25:46 -409.334984 9.9242 BFGS: 40 13:25:46 -412.226005 8.9491 BFGS: 41 13:25:46 -415.111248 8.5799 BFGS: 42 13:25:47 -417.941221 8.9540 BFGS: 43 13:25:47 -420.711267 9.3175 BFGS: 44 13:25:47 -423.412885 9.6740 BFGS: 45 13:25:47 -426.060443 10.0206 BFGS: 46 13:25:47 -428.669222 10.3710 BFGS: 47 13:25:47 -431.250604 10.7139 BFGS: 48 13:25:48 -433.833185 11.0515 BFGS: 49 13:25:48 -436.441568 11.3939 BFGS: 50 13:25:48 -439.081825 11.7347 BFGS: 51 13:25:48 -441.789739 12.0830 BFGS: 52 13:25:48 -444.594693 12.4371 BFGS: 53 13:25:48 -447.555418 12.8108 BFGS: 54 13:25:48 -450.723441 13.1970 BFGS: 55 13:25:48 -454.207777 13.6087 BFGS: 56 13:25:48 -458.133042 14.1049 BFGS: 57 13:25:48 -462.423497 14.5625 BFGS: 58 13:25:49 -466.738422 14.9817 BFGS: 59 13:25:49 -471.119987 15.6988 BFGS: 60 13:25:49 -475.329970 16.4924 BFGS: 61 13:25:49 -479.049486 17.0861 BFGS: 62 13:25:49 -482.612250 17.6552 BFGS: 63 13:25:49 -486.117752 18.1837 BFGS: 64 13:25:50 -489.655541 18.5005 BFGS: 65 13:25:50 -493.189287 18.7848 BFGS: 66 13:25:50 -496.772129 18.9357 BFGS: 67 13:25:51 -500.306014 19.1307 BFGS: 68 13:25:51 -503.889856 19.1983 BFGS: 69 13:25:51 -507.289625 19.3527 BFGS: 70 13:25:51 -510.776225 19.2977 BFGS: 71 13:25:52 -513.965398 20.8859 BFGS: 72 13:25:52 -517.159979 21.3028 BFGS: 73 13:25:52 -520.150962 23.1203 BFGS: 74 13:25:53 -523.087232 23.5897 BFGS: 75 13:25:53 -525.880195 24.4686 BFGS: 76 13:25:53 -528.588141 24.7798 BFGS: 77 13:25:54 -531.187616 25.1781 BFGS: 78 13:25:54 -533.719798 25.5779 BFGS: 79 13:25:54 -536.190962 25.6246 BFGS: 80 13:25:54 -538.608470 26.0290 BFGS: 81 13:25:55 -540.985264 26.0084 BFGS: 82 13:25:55 -543.328775 26.0895 BFGS: 83 13:25:55 -545.649661 25.9887 BFGS: 84 13:25:56 -547.960483 25.7644 BFGS: 85 13:25:56 -550.246318 25.4796 BFGS: 86 13:25:56 -552.519000 25.4749 BFGS: 87 13:25:57 -554.762214 26.3370 BFGS: 88 13:25:57 -556.976978 27.2197 BFGS: 89 13:25:57 -559.157908 28.1626 BFGS: 90 13:25:58 -561.313513 29.1411 BFGS: 91 13:25:58 -563.451476 30.1559 BFGS: 92 13:25:59 -565.575419 31.4454 BFGS: 93 13:25:59 -567.701356 32.7991 BFGS: 94 13:25:59 -569.823364 34.5791 BFGS: 95 13:26:00 -571.993460 35.5194 BFGS: 96 13:26:00 -574.151539 37.7807 BFGS: 97 13:26:00 -576.515772 38.9580 BFGS: 98 13:26:01 -578.759725 40.3240 BFGS: 99 13:26:01 -581.060000 42.1496 BFGS: 100 13:26:01 -583.443195 43.5607 BFGS: 101 13:26:02 -585.824467 45.5125 BFGS: 102 13:26:02 -588.244989 47.2441 BFGS: 103 13:26:02 -590.637769 49.6194 BFGS: 104 13:26:03 -592.980156 51.0892 BFGS: 105 13:26:03 -595.299676 53.0666 BFGS: 106 13:26:04 -597.529779 54.4042 BFGS: 107 13:26:04 -599.817873 55.6393 BFGS: 108 13:26:04 -602.086634 56.8968 BFGS: 109 13:26:05 -604.410813 57.7367 BFGS: 110 13:26:05 -606.799680 58.5588 BFGS: 111 13:26:06 -609.181528 59.1582 BFGS: 112 13:26:06 -611.669340 59.2499 BFGS: 113 13:26:06 -614.062693 59.4474 BFGS: 114 13:26:07 -616.590695 59.2526 BFGS: 115 13:26:07 -619.085051 58.9322 BFGS: 116 13:26:07 -621.680387 58.4930 BFGS: 117 13:26:07 -624.331477 57.7530 BFGS: 118 13:26:08 -627.064449 56.8736 BFGS: 119 13:26:08 -629.778298 55.9034 BFGS: 120 13:26:09 -632.351615 55.0585 BFGS: 121 13:26:09 -634.939398 54.1260 BFGS: 122 13:26:09 -637.326590 53.4782 BFGS: 123 13:26:09 -639.690933 52.6568 BFGS: 124 13:26:10 -642.054809 52.2429 BFGS: 125 13:26:10 -644.433045 50.9637 BFGS: 126 13:26:10 -646.865900 50.3689 BFGS: 127 13:26:11 -649.324798 49.0919 BFGS: 128 13:26:11 -651.888863 47.9728 BFGS: 129 13:26:12 -654.503384 46.6632 BFGS: 130 13:26:12 -657.260014 44.9520 BFGS: 131 13:26:12 -660.146207 43.2149 BFGS: 132 13:26:12 -663.220375 40.8787 BFGS: 133 13:26:13 -666.339621 38.9560 BFGS: 134 13:26:13 -669.425637 36.8653 BFGS: 135 13:26:14 -672.523816 34.5376 BFGS: 136 13:26:14 -675.521786 32.8238 BFGS: 137 13:26:14 -678.424159 31.5456 BFGS: 138 13:26:15 -681.242840 30.9430 BFGS: 139 13:26:15 -683.959533 30.2789 BFGS: 140 13:26:15 -686.696091 29.4917 BFGS: 141 13:26:16 -689.375304 28.7289 BFGS: 142 13:26:16 -692.092311 27.8434 BFGS: 143 13:26:16 -694.745210 27.0994 BFGS: 144 13:26:17 -697.397846 26.1475 BFGS: 145 13:26:17 -700.022787 25.3934 BFGS: 146 13:26:17 -702.655759 24.4896 BFGS: 147 13:26:18 -705.266612 23.7879 BFGS: 148 13:26:18 -707.831717 22.9658 BFGS: 149 13:26:18 -710.401867 22.3323 BFGS: 150 13:26:19 -712.927436 21.7328 BFGS: 151 13:26:19 -715.499672 21.3845 BFGS: 152 13:26:20 -717.977815 21.0297 BFGS: 153 13:26:20 -720.396708 20.7190 BFGS: 154 13:26:20 -722.840324 20.1625 BFGS: 155 13:26:21 -725.265818 19.7362 BFGS: 156 13:26:21 -727.802848 18.9554 BFGS: 157 13:26:21 -730.310076 18.2165 BFGS: 158 13:26:22 -732.985713 17.4307 BFGS: 159 13:26:22 -735.645163 16.3338 BFGS: 160 13:26:23 -738.386613 15.3331 BFGS: 161 13:26:23 -741.219264 15.1914 BFGS: 162 13:26:23 -744.106470 15.7033 BFGS: 163 13:26:24 -747.065542 16.6515 BFGS: 164 13:26:24 -750.109221 17.0340 BFGS: 165 13:26:24 -752.976179 17.6034 BFGS: 166 13:26:24 -755.511333 18.0368 BFGS: 167 13:26:25 -757.771068 18.5293 BFGS: 168 13:26:25 -759.859893 18.9041 BFGS: 169 13:26:26 -761.802985 19.0265 BFGS: 170 13:26:26 -763.661089 19.3790 BFGS: 171 13:26:27 -765.440801 19.3837 BFGS: 172 13:26:27 -767.190163 19.6846 BFGS: 173 13:26:28 -768.906994 19.7094 BFGS: 174 13:26:28 -770.614045 19.9731 BFGS: 175 13:26:28 -772.320620 20.0337 BFGS: 176 13:26:29 -774.030039 20.2945 BFGS: 177 13:26:29 -775.774111 20.3934 BFGS: 178 13:26:29 -777.531231 20.6285 BFGS: 179 13:26:30 -779.337733 20.8115 BFGS: 180 13:26:30 -781.060947 20.9891 BFGS: 181 13:26:31 -782.752788 21.2798 BFGS: 182 13:26:31 -784.507445 21.2720 BFGS: 183 13:26:31 -786.344007 21.2453 BFGS: 184 13:26:32 -787.991258 20.6610 BFGS: 185 13:26:32 -789.558457 20.2762 BFGS: 186 13:26:32 -791.080779 19.6050 BFGS: 187 13:26:33 -792.601148 19.0507 BFGS: 188 13:26:33 -794.131644 18.3711 BFGS: 189 13:26:34 -795.697874 17.7042 BFGS: 190 13:26:34 -797.285885 17.0140 BFGS: 191 13:26:34 -798.914671 16.8681 BFGS: 192 13:26:35 -800.528461 17.4113 BFGS: 193 13:26:35 -802.129545 17.8460 BFGS: 194 13:26:36 -803.636517 18.3654 BFGS: 195 13:26:36 -805.106183 18.8250 BFGS: 196 13:26:36 -806.493676 19.2142 BFGS: 197 13:26:37 -807.859784 19.6677 BFGS: 198 13:26:37 -809.197446 19.8574 BFGS: 199 13:26:37 -810.523081 20.1799 BFGS: 200 13:26:38 -811.851251 20.0809 BFGS: 201 13:26:38 -813.174074 20.1702 BFGS: 202 13:26:38 -814.500530 19.6748 BFGS: 203 13:26:39 -815.837512 19.4812 BFGS: 204 13:26:39 -817.146279 18.5653 BFGS: 205 13:26:39 -818.487132 17.9104 BFGS: 206 13:26:39 -819.799249 16.9074 BFGS: 207 13:26:40 -821.150762 15.8655 BFGS: 208 13:26:40 -822.510394 14.7780 BFGS: 209 13:26:40 -823.895864 13.7810 BFGS: 210 13:26:41 -825.303518 12.6575 BFGS: 211 13:26:41 -826.732401 12.1338 BFGS: 212 13:26:41 -828.221389 12.2165 BFGS: 213 13:26:42 -829.775311 12.1323 BFGS: 214 13:26:42 -831.325659 12.1806 BFGS: 215 13:26:42 -832.828605 12.1474 BFGS: 216 13:26:42 -834.352540 11.9457 BFGS: 217 13:26:43 -835.892700 11.7793 BFGS: 218 13:26:43 -837.431856 11.4929 BFGS: 219 13:26:44 -838.975719 11.4008 BFGS: 220 13:26:44 -840.509081 11.3549 BFGS: 221 13:26:44 -842.074786 11.5924 BFGS: 222 13:26:45 -843.709556 12.2363 BFGS: 223 13:26:45 -845.456616 12.4351 BFGS: 224 13:26:46 -847.342182 14.4618 BFGS: 225 13:26:46 -849.340952 15.2911 BFGS: 226 13:26:46 -851.389895 17.9475 BFGS: 227 13:26:47 -853.375131 18.3299 BFGS: 228 13:26:47 -855.208582 19.9984 BFGS: 229 13:26:47 -856.819207 20.1238 BFGS: 230 13:26:48 -858.261435 20.1011 BFGS: 231 13:26:48 -859.510085 20.1748 BFGS: 232 13:26:49 -860.686228 19.4336 BFGS: 233 13:26:49 -861.712725 18.8480 BFGS: 234 13:26:49 -862.690839 18.3570 BFGS: 235 13:26:50 -863.574750 17.2941 BFGS: 236 13:26:50 -864.396219 16.7186 BFGS: 237 13:26:50 -865.136601 15.7801 BFGS: 238 13:26:51 -865.868743 14.8709 BFGS: 239 13:26:51 -866.524191 14.2486 BFGS: 240 13:26:52 -867.195469 13.3035 BFGS: 241 13:26:52 -867.837311 12.6102 BFGS: 242 13:26:52 -868.486889 11.9507 BFGS: 243 13:26:53 -869.140074 11.1703 BFGS: 244 13:26:53 -869.801031 11.2108 BFGS: 245 13:26:54 -870.472571 11.0409 BFGS: 246 13:26:54 -871.164006 11.0275 BFGS: 247 13:26:54 -871.844006 10.8183 BFGS: 248 13:26:55 -872.530755 10.6050 BFGS: 249 13:26:55 -873.199600 10.3559 BFGS: 250 13:26:56 -873.865323 9.8658 BFGS: 251 13:26:56 -874.521503 9.4989 BFGS: 252 13:26:57 -875.165704 8.7075 BFGS: 253 13:26:57 -875.810955 8.1958 BFGS: 254 13:26:57 -876.435469 7.3564 BFGS: 255 13:26:58 -877.062057 6.8353 BFGS: 256 13:26:58 -877.657557 6.3640 BFGS: 257 13:26:59 -878.203909 6.8401 BFGS: 258 13:26:59 -878.689891 7.2101 BFGS: 259 13:26:59 -879.154089 7.4093 BFGS: 260 13:26:59 -879.614095 7.3241 BFGS: 261 13:27:00 -880.063396 7.6600 BFGS: 262 13:27:00 -880.502784 7.9090 BFGS: 263 13:27:00 -880.922284 8.0840 BFGS: 264 13:27:00 -881.320701 8.2087 BFGS: 265 13:27:00 -881.693326 8.2916 BFGS: 266 13:27:00 -882.039351 8.3395 BFGS: 267 13:27:01 -882.356886 8.3466 BFGS: 268 13:27:02 -882.646728 8.3033 BFGS: 269 13:27:02 -882.909752 8.2146 BFGS: 270 13:27:02 -883.151391 8.0523 BFGS: 271 13:27:03 -883.379781 7.8433 BFGS: 272 13:27:03 -883.588452 7.6014 BFGS: 273 13:27:03 -883.794339 7.2847 BFGS: 274 13:27:04 -884.020606 7.0540 BFGS: 275 13:27:04 -884.232482 6.7675 BFGS: 276 13:27:04 -884.431488 6.7405 BFGS: 277 13:27:05 -884.619095 6.6764 BFGS: 278 13:27:05 -884.804830 6.8504 BFGS: 279 13:27:05 -884.987404 7.0160 BFGS: 280 13:27:05 -885.176050 7.6013 BFGS: 281 13:27:06 -885.371620 8.3806 BFGS: 282 13:27:06 -885.574815 9.1328 BFGS: 283 13:27:07 -885.788034 9.8236 BFGS: 284 13:27:07 -886.008661 10.4509 BFGS: 285 13:27:07 -886.237873 11.0019 BFGS: 286 13:27:08 -886.473494 11.4706 BFGS: 287 13:27:08 -886.716396 11.8484 BFGS: 288 13:27:09 -886.962773 12.1403 BFGS: 289 13:27:09 -887.210375 12.3305 BFGS: 290 13:27:10 -887.460713 12.4311 BFGS: 291 13:27:10 -887.712946 12.4380 BFGS: 292 13:27:10 -887.972204 12.3645 BFGS: 293 13:27:11 -888.233873 12.2004 BFGS: 294 13:27:11 -888.492885 11.9741 BFGS: 295 13:27:11 -888.757419 11.6526 BFGS: 296 13:27:12 -889.013886 11.3037 BFGS: 297 13:27:12 -889.280845 10.8474 BFGS: 298 13:27:12 -889.537273 10.3857 BFGS: 299 13:27:13 -889.803845 10.4989 BFGS: 300 13:27:13 -890.064292 10.7452 BFGS: 301 13:27:13 -890.331873 10.9610 BFGS: 302 13:27:14 -890.593453 11.1563 BFGS: 303 13:27:14 -890.858547 11.3115 BFGS: 304 13:27:14 -891.115171 11.4368 BFGS: 305 13:27:15 -891.373351 11.5113 BFGS: 306 13:27:15 -891.617194 11.5401 BFGS: 307 13:27:15 -891.864816 11.4863 BFGS: 308 13:27:16 -892.090051 11.3755 BFGS: 309 13:27:16 -892.307224 11.1399 BFGS: 310 13:27:17 -892.496139 10.8585 BFGS: 311 13:27:17 -892.683255 10.4009 BFGS: 312 13:27:17 -892.850119 9.9025 BFGS: 313 13:27:18 -893.018679 9.1837 BFGS: 314 13:27:18 -893.184270 8.3236 BFGS: 315 13:27:18 -893.356375 8.3080 BFGS: 316 13:27:19 -893.555138 8.8341 BFGS: 317 13:27:19 -893.711320 8.2708 BFGS: 318 13:27:20 -893.883799 8.5748 BFGS: 319 13:27:20 -894.014003 8.0957 BFGS: 320 13:27:20 -894.119255 8.3307 BFGS: 321 13:27:20 -894.224475 8.7360 BFGS: 322 13:27:20 -894.329061 9.1072 BFGS: 323 13:27:21 -894.424570 9.4965 BFGS: 324 13:27:21 -894.512104 9.6361 BFGS: 325 13:27:22 -894.602737 9.9128 BFGS: 326 13:27:22 -894.704816 9.9915 BFGS: 327 13:27:22 -894.815992 10.2703 BFGS: 328 13:27:23 -894.901076 10.3254 BFGS: 329 13:27:23 -894.975828 10.2581 BFGS: 330 13:27:23 -895.044311 10.2453 BFGS: 331 13:27:24 -895.108583 10.0899 BFGS: 332 13:27:24 -895.168862 10.0062 BFGS: 333 13:27:24 -895.226386 9.7991 BFGS: 334 13:27:25 -895.280555 9.6579 BFGS: 335 13:27:25 -895.332388 9.3971 BFGS: 336 13:27:25 -895.381781 9.1900 BFGS: 337 13:27:25 -895.429164 8.8536 BFGS: 338 13:27:26 -895.473517 8.5716 BFGS: 339 13:27:26 -895.516038 8.1595 BFGS: 340 13:27:27 -895.553735 7.9172 BFGS: 341 13:27:27 -895.597533 7.5058 BFGS: 342 13:27:27 -895.644248 7.1936 BFGS: 343 13:27:27 -895.688849 7.0448 BFGS: 344 13:27:28 -895.724406 7.0473 BFGS: 345 13:27:28 -895.748832 6.8334 BFGS: 346 13:27:28 -895.788063 6.7447 BFGS: 347 13:27:28 -895.817038 6.3458 BFGS: 348 13:27:29 -895.831371 6.3369 BFGS: 349 13:27:29 -895.845332 6.0863 BFGS: 350 13:27:29 -895.858522 6.1291 BFGS: 351 13:27:30 -895.873337 6.1619 BFGS: 352 13:27:30 -895.884585 6.3339 BFGS: 353 13:27:30 -895.893346 6.5039 BFGS: 354 13:27:31 -895.899063 6.5948 BFGS: 355 13:27:31 -895.902889 6.6428 BFGS: 356 13:27:31 -895.905831 6.6656 BFGS: 357 13:27:32 -895.909571 6.7149 BFGS: 358 13:27:32 -895.915004 6.8249 BFGS: 359 13:27:32 -895.923109 6.9804 BFGS: 360 13:27:33 -895.933052 7.1765 BFGS: 361 13:27:33 -895.942855 7.2167 BFGS: 362 13:27:33 -895.951316 7.2589 BFGS: 363 13:27:33 -895.958453 7.0630 BFGS: 364 13:27:34 -895.966558 7.0048 BFGS: 365 13:27:34 -895.976675 6.7847 BFGS: 366 13:27:34 -895.991309 6.7467 BFGS: 367 13:27:34 -896.009529 6.6249 BFGS: 368 13:27:34 -896.030885 6.7322 BFGS: 369 13:27:35 -896.052439 6.7694 BFGS: 370 13:27:35 -896.073970 6.9850 BFGS: 371 13:27:35 -896.096976 7.0922 BFGS: 372 13:27:35 -896.122068 7.3189 BFGS: 373 13:27:36 -896.152481 7.3492 BFGS: 374 13:27:36 -896.191257 7.3755 BFGS: 375 13:27:37 -896.234787 7.1148 BFGS: 376 13:27:37 -896.284140 6.7719 BFGS: 377 13:27:37 -896.335730 6.3140 BFGS: 378 13:27:38 -896.383120 6.0231 BFGS: 379 13:27:38 -896.428211 5.9315 BFGS: 380 13:27:38 -896.500992 5.4098 BFGS: 381 13:27:39 -896.577210 4.9263 BFGS: 382 13:27:39 -896.672122 4.4427 BFGS: 383 13:27:39 -896.788343 3.9900 BFGS: 384 13:27:39 -896.917935 3.5935 BFGS: 385 13:27:40 -897.049458 3.2633 BFGS: 386 13:27:40 -897.171141 2.8835 BFGS: 387 13:27:40 -897.295181 2.9733 BFGS: 388 13:27:41 -897.420580 2.8787 BFGS: 389 13:27:41 -897.545371 2.7161 BFGS: 390 13:27:41 -897.669645 2.5510 BFGS: 391 13:27:42 -897.793257 2.3830 BFGS: 392 13:27:42 -897.916543 2.2211 BFGS: 393 13:27:43 -898.037814 2.2057 BFGS: 394 13:27:43 -898.159157 2.2421 BFGS: 395 13:27:43 -898.278140 2.2731 BFGS: 396 13:27:43 -898.397499 2.3037 BFGS: 397 13:27:43 -898.514283 2.3274 BFGS: 398 13:27:44 -898.631385 2.3555 BFGS: 399 13:27:44 -898.746625 2.3723 BFGS: 400 13:27:44 -898.860902 2.5910 BFGS: 401 13:27:45 -898.974959 2.8251 BFGS: 402 13:27:45 -899.086147 3.0910 BFGS: 403 13:27:45 -899.198226 3.3364 BFGS: 404 13:27:45 -899.307697 3.5969 BFGS: 405 13:27:46 -899.418065 3.8565 BFGS: 406 13:27:46 -899.525683 4.1055 BFGS: 407 13:27:46 -899.633579 4.3650 BFGS: 408 13:27:46 -899.739164 4.5994 BFGS: 409 13:27:47 -899.844882 4.8586 BFGS: 410 13:27:47 -899.948294 5.0756 BFGS: 411 13:27:47 -900.051916 5.3373 BFGS: 412 13:27:48 -900.153792 5.5365 BFGS: 413 13:27:48 -900.255732 5.7979 BFGS: 414 13:27:48 -900.356190 5.9916 BFGS: 415 13:27:48 -900.456800 6.2507 BFGS: 416 13:27:49 -900.556629 6.4378 BFGS: 417 13:27:49 -900.657107 6.6806 BFGS: 418 13:27:49 -900.756592 6.8666 BFGS: 419 13:27:50 -900.857708 7.0927 BFGS: 420 13:27:50 -900.958414 7.2951 BFGS: 421 13:27:50 -901.061256 7.4850 BFGS: 422 13:27:51 -901.164557 7.7141 BFGS: 423 13:27:51 -901.270794 7.8732 BFGS: 424 13:27:51 -901.378836 8.1307 BFGS: 425 13:27:52 -901.490984 8.2565 BFGS: 426 13:27:52 -901.605659 8.5267 BFGS: 427 13:27:52 -901.724715 8.6571 BFGS: 428 13:27:53 -901.848484 8.8906 BFGS: 429 13:27:53 -901.977123 9.0392 BFGS: 430 13:27:53 -902.112517 9.2332 BFGS: 431 13:27:54 -902.252725 9.3860 BFGS: 432 13:27:54 -902.402819 9.5439 BFGS: 433 13:27:54 -902.556010 9.6724 BFGS: 434 13:27:54 -902.723214 9.7963 BFGS: 435 13:27:55 -902.891891 9.8645 BFGS: 436 13:27:55 -903.078300 9.9416 BFGS: 437 13:27:55 -903.268846 9.9230 BFGS: 438 13:27:56 -903.477917 9.9166 BFGS: 439 13:27:56 -903.691612 9.7838 BFGS: 440 13:27:56 -903.909862 9.6737 BFGS: 441 13:27:56 -904.135202 9.4172 BFGS: 442 13:27:57 -904.366111 9.1993 BFGS: 443 13:27:57 -904.607291 8.8465 BFGS: 444 13:27:57 -904.854411 8.5087 BFGS: 445 13:27:57 -905.112766 8.1010 BFGS: 446 13:27:58 -905.382686 7.6252 BFGS: 447 13:27:58 -905.650462 7.2034 BFGS: 448 13:27:59 -905.940675 6.9095 BFGS: 449 13:27:59 -906.203781 6.7240 BFGS: 450 13:27:59 -906.480654 6.3698 BFGS: 451 13:28:00 -906.725189 6.0373 BFGS: 452 13:28:00 -906.982542 5.6379 BFGS: 453 13:28:00 -907.212906 5.6707 BFGS: 454 13:28:01 -907.450564 5.7926 BFGS: 455 13:28:01 -907.668039 5.8563 BFGS: 456 13:28:01 -907.886657 5.9825 BFGS: 457 13:28:02 -908.093620 6.0622 BFGS: 458 13:28:02 -908.296159 6.1840 BFGS: 459 13:28:02 -908.494552 6.2683 BFGS: 460 13:28:02 -908.688386 6.3806 BFGS: 461 13:28:03 -908.883494 6.5595 BFGS: 462 13:28:03 -909.073733 6.7248 BFGS: 463 13:28:03 -909.261608 6.8464 BFGS: 464 13:28:04 -909.443960 6.9334 BFGS: 465 13:28:04 -909.623552 6.9652 BFGS: 466 13:28:04 -909.804540 6.9603 BFGS: 467 13:28:05 -909.979484 6.9115 BFGS: 468 13:28:05 -910.164555 6.8200 BFGS: 469 13:28:05 -910.339431 6.7286 BFGS: 470 13:28:06 -910.525807 6.6114 BFGS: 471 13:28:06 -910.713079 6.5063 BFGS: 472 13:28:06 -910.909358 6.4115 BFGS: 473 13:28:06 -911.113632 6.3877 BFGS: 474 13:28:07 -911.323956 6.3899 BFGS: 475 13:28:07 -911.541599 6.4931 BFGS: 476 13:28:07 -911.764384 6.6359 BFGS: 477 13:28:07 -911.993745 6.9136 BFGS: 478 13:28:08 -912.226594 7.2308 BFGS: 479 13:28:08 -912.469886 7.7664 BFGS: 480 13:28:08 -912.720231 8.2843 BFGS: 481 13:28:09 -913.005446 9.2821 BFGS: 482 13:28:09 -913.215932 9.4869 BFGS: 483 13:28:09 -913.449179 9.9043 BFGS: 484 13:28:09 -913.688147 9.5871 BFGS: 485 13:28:10 -913.948077 8.9765 BFGS: 486 13:28:10 -914.257514 8.0114 BFGS: 487 13:28:10 -914.527600 6.7609 BFGS: 488 13:28:11 -914.845360 5.8311 BFGS: 489 13:28:11 -915.175204 6.2936 BFGS: 490 13:28:11 -915.504901 7.4186 BFGS: 491 13:28:11 -915.852307 8.5817 BFGS: 492 13:28:12 -916.202213 9.7452 BFGS: 493 13:28:12 -916.569831 10.9718 BFGS: 494 13:28:12 -916.928666 12.1019 BFGS: 495 13:28:12 -917.278119 13.0270 BFGS: 496 13:28:13 -917.631953 13.4125 BFGS: 497 13:28:13 -918.044665 14.4115 BFGS: 498 13:28:13 -918.356513 16.4162 BFGS: 499 13:28:14 -918.757033 16.5938 BFGS: 500 13:28:14 -919.215733 17.1072 BFGS: 501 13:28:14 -919.631733 17.4741 BFGS: 502 13:28:14 -920.148508 17.5343 BFGS: 503 13:28:14 -920.583181 17.2559 BFGS: 504 13:28:14 -921.001108 16.5016 BFGS: 505 13:28:14 -921.310842 15.4471 BFGS: 506 13:28:15 -921.549466 14.5054 BFGS: 507 13:28:15 -921.834089 13.6085 BFGS: 508 13:28:15 -922.088380 12.5806 BFGS: 509 13:28:16 -922.375500 12.0109 BFGS: 510 13:28:16 -922.608119 11.4404 BFGS: 511 13:28:16 -922.819983 11.3213 BFGS: 512 13:28:16 -923.038806 11.9991 BFGS: 513 13:28:17 -923.215835 12.3482 BFGS: 514 13:28:17 -923.397157 13.5177 BFGS: 515 13:28:18 -923.567766 13.8224 BFGS: 516 13:28:18 -923.778227 14.2939 BFGS: 517 13:28:18 -924.027944 14.6212 BFGS: 518 13:28:18 -924.326762 14.7168 BFGS: 519 13:28:19 -924.671080 14.6622 BFGS: 520 13:28:19 -925.068526 14.4326 BFGS: 521 13:28:20 -925.522316 13.9714 BFGS: 522 13:28:20 -926.032082 13.2652 BFGS: 523 13:28:20 -926.583091 12.2445 BFGS: 524 13:28:21 -927.199654 11.1784 BFGS: 525 13:28:21 -927.915480 10.1475 BFGS: 526 13:28:21 -928.439839 9.0612 BFGS: 527 13:28:22 -928.939918 8.0865 BFGS: 528 13:28:22 -929.343200 7.3517 BFGS: 529 13:28:22 -929.804705 6.6776 BFGS: 530 13:28:23 -930.221799 6.1541 BFGS: 531 13:28:23 -930.653907 5.7582 BFGS: 532 13:28:23 -931.052158 5.5811 BFGS: 533 13:28:24 -931.441380 5.3320 BFGS: 534 13:28:24 -931.796768 5.2931 BFGS: 535 13:28:24 -932.124674 5.1534 BFGS: 536 13:28:25 -932.393039 5.2112 BFGS: 537 13:28:25 -932.634121 5.2805 BFGS: 538 13:28:25 -932.786833 5.2449 BFGS: 539 13:28:26 -932.909068 5.6427 BFGS: 540 13:28:26 -932.987077 5.9353 BFGS: 541 13:28:26 -933.063088 6.1889 BFGS: 542 13:28:27 -933.090517 6.2208 BFGS: 543 13:28:27 -933.121001 6.1109 BFGS: 544 13:28:28 -933.164300 5.8968 BFGS: 545 13:28:28 -933.228475 5.7900 BFGS: 546 13:28:28 -933.302794 6.1591 BFGS: 547 13:28:29 -933.403710 6.2898 BFGS: 548 13:28:29 -933.513092 6.4582 BFGS: 549 13:28:29 -933.614533 5.9218 BFGS: 550 13:28:30 -933.714060 5.5210 BFGS: 551 13:28:30 -933.807908 5.1366 BFGS: 552 13:28:30 -933.891964 4.8995 BFGS: 553 13:28:31 -933.968907 4.6899 BFGS: 554 13:28:31 -934.039605 4.5343 BFGS: 555 13:28:31 -934.107064 4.4394 BFGS: 556 13:28:32 -934.170174 4.3098 BFGS: 557 13:28:32 -934.231198 4.1979 BFGS: 558 13:28:32 -934.288946 4.0603 BFGS: 559 13:28:33 -934.344239 3.8947 BFGS: 560 13:28:33 -934.397010 3.7246 BFGS: 561 13:28:33 -934.447622 3.4782 BFGS: 562 13:28:34 -934.495774 3.2217 BFGS: 563 13:28:34 -934.541185 2.8198 BFGS: 564 13:28:34 -934.580806 2.3832 BFGS: 565 13:28:34 -934.609472 2.0471 BFGS: 566 13:28:35 -934.650927 1.8845 BFGS: 567 13:28:35 -934.692310 1.7916 BFGS: 568 13:28:35 -934.728771 1.5628 BFGS: 569 13:28:36 -934.760568 1.1638 BFGS: 570 13:28:36 -934.779602 0.8988 BFGS: 571 13:28:36 -934.787998 0.7749 BFGS: 572 13:28:36 -934.792987 0.5706 BFGS: 573 13:28:37 -934.799411 0.5517 BFGS: 574 13:28:37 -934.807440 0.6237 BFGS: 575 13:28:37 -934.814179 0.5507 BFGS: 576 13:28:37 -934.818336 0.3238 BFGS: 577 13:28:38 -934.820148 0.1989 BFGS: 578 13:28:38 -934.821300 0.1649 BFGS: 579 13:28:38 -934.822132 0.1467 BFGS: 580 13:28:38 -934.822786 0.1779 BFGS: 581 13:28:39 -934.823337 0.1677 BFGS: 582 13:28:39 -934.823853 0.1313 BFGS: 583 13:28:39 -934.824325 0.1341 BFGS: 584 13:28:40 -934.824796 0.1482 BFGS: 585 13:28:40 -934.825111 0.1190 BFGS: 586 13:28:40 -934.825302 0.0562 BFGS: 587 13:28:40 -934.825357 0.0371 BFGS: 588 13:28:41 -934.825386 0.0223 BFGS: 589 13:28:41 -934.825403 0.0192 BFGS: 590 13:28:41 -934.825412 0.0134 BFGS: 591 13:28:41 -934.825416 0.0075 BFGS: 592 13:28:42 -934.825419 0.0057 BFGS: 593 13:28:42 -934.825419 0.0028 BFGS: 594 13:28:42 -934.825419 0.0013 BFGS: 595 13:28:42 -934.825419 0.0011 BFGS: 596 13:28:43 -934.825419 0.0009 BFGS: 597 13:28:43 -934.825419 0.0006 BFGS: 598 13:28:43 -934.825419 0.0004 BFGS: 599 13:28:44 -934.825419 0.0002 BFGS: 600 13:28:44 -934.825419 0.0002 BFGS: 601 13:28:44 -934.825419 0.0001 BFGS: 602 13:28:45 -934.825419 0.0000 BFGS: 603 13:28:45 -934.825419 0.0000 BFGS: 604 13:28:45 -934.825419 0.0000 BFGS: 605 13:28:45 -934.825419 0.0000 BFGS: 606 13:28:45 -934.825419 0.0000 BFGS: 607 13:28:46 -934.825419 0.0000 BFGS: 608 13:28:46 -934.825419 0.0000 BFGS: 609 13:28:46 -934.825419 0.0000 BFGS: 610 13:28:47 -934.825419 0.0000 BFGS: 611 13:28:47 -934.825419 0.0000 BFGS: 612 13:28:47 -934.825419 0.0000 BFGS: 613 13:28:47 -934.825419 0.0000 BFGS: 614 13:28:48 -934.825419 0.0000 BFGS: 615 13:28:48 -934.825419 0.0000 BFGS: 616 13:28:48 -934.825419 0.0000 BFGS: 617 13:28:49 -934.825419 0.0000 BFGS: 618 13:28:49 -934.825419 0.0000 BFGS: 619 13:28:49 -934.825419 0.0000 Minimization converged after 619 steps. Maximum force component: 9.587939245987111e-09 eV/Angstrom Maximum stress component: 4.661073308470288e-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 = [[0.3797211 0.60072717 0.45393435] [0.6202789 0.39927283 0.54606565] [0.44021256 0.73120163 0.97480825] [0.55978744 0.26879837 0.02519175] [0.05303149 0.39224644 0.6926193 ] [0.94696851 0.60775356 0.3073807 ] [0.3346463 0.95252665 0.26054676] [0.6653537 0.04747335 0.73945324] [0.09697099 0.0954695 0.45255017] [0.90302901 0.9045305 0.54744983] [0.13183915 0.55730375 0.06992626] [0.86816085 0.44269625 0.93007374] [0.68109556 0.60715953 0.90069717] [0.31890444 0.39284047 0.09930283] [0.3265875 0.96715461 0.81895418] [0.6734125 0.03284539 0.18104582] [0.86997931 0.08672722 0.46344638] [0.13002069 0.91327278 0.53655362] [0.26789818 0.79465229 0.60696916] [0.73210182 0.20534771 0.39303084] [0.4184389 0.45551185 0.84307381] [0.5815611 0.54448815 0.15692619] [0.34286222 0.12351431 0.60505936] [0.65713778 0.87648569 0.39494064] [0.27509216 0.21370331 0.29474344] [0.72490784 0.78629669 0.70525656] [0.28180424 0.30168914 0.58218436] [0.71819576 0.69831086 0.41781564] [0.12678628 0.10569538 0.86458916] [0.87321372 0.89430462 0.13541084] [0.99521595 0.27292587 0.18556902] [0.00478405 0.72707413 0.81443098]] cellpar = Cell([[5.618910848076607, -0.6501228280013496, -0.132987888496394], [-2.122423621797235, 5.921748974511573, 0.07176965228801711], [-1.105850516338212, -0.35311064887787824, 4.087749253011529]]) forces = [[-2.60967633e-09 7.05183474e-09 3.57669286e-09] [ 2.60967633e-09 -7.05183474e-09 -3.57669286e-09] [ 2.15188985e-09 8.59872517e-09 9.27186994e-09] [-2.15188985e-09 -8.59872517e-09 -9.27186994e-09] [-2.75336025e-09 -5.86023258e-09 -5.57246919e-09] [ 2.75336025e-09 5.86023258e-09 5.57246919e-09] [-5.07192283e-09 -1.86952510e-09 -2.86197208e-09] [ 5.07192283e-09 1.86952510e-09 2.86197208e-09] [-2.02098602e-09 7.36919604e-10 -9.58793925e-09] [ 2.02098602e-09 -7.36919604e-10 9.58793925e-09] [-4.16094725e-09 -9.03359373e-09 -9.57745528e-10] [ 4.16094725e-09 9.03359373e-09 9.57745528e-10] [-3.57438015e-09 1.98621054e-09 -3.12214815e-10] [ 3.57438015e-09 -1.98621054e-09 3.12214815e-10] [-7.23496129e-09 -2.68277162e-09 4.77855845e-10] [ 7.23496129e-09 2.68277162e-09 -4.77855845e-10] [ 9.20608513e-10 2.70462547e-09 -3.70605108e-09] [-9.20608513e-10 -2.70462547e-09 3.70605108e-09] [-1.27949383e-09 -4.47870571e-09 8.56557409e-09] [ 1.27949383e-09 4.47870571e-09 -8.56557409e-09] [-9.68894897e-10 1.34782364e-09 2.24134416e-09] [ 9.68894897e-10 -1.34782364e-09 -2.24134416e-09] [-4.58461285e-10 3.75469129e-09 3.81971407e-09] [ 4.58461285e-10 -3.75469129e-09 -3.81971407e-09] [-2.63344188e-09 -4.71455397e-09 4.43813637e-09] [ 2.63344188e-09 4.71455397e-09 -4.43813637e-09] [ 5.19262252e-09 6.28916030e-09 6.45808253e-09] [-5.19262252e-09 -6.28916030e-09 -6.45808253e-09] [-2.16491194e-09 3.48255509e-10 -3.20516305e-09] [ 2.16491194e-09 -3.48255509e-10 3.20516305e-09] [ 4.12089805e-11 -1.01644387e-09 3.49599887e-09] [-4.12089805e-11 1.01644387e-09 -3.49599887e-09]] stress = [-2.22213661e-10 -6.84094925e-11 -4.66107331e-10 -6.92693972e-11 -2.37021230e-10 -4.65919783e-11] energy per atom = -29.213294356389806 =============================================== ==== 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 13:28:52 -301.173973 34.7046 BFGS: 1 13:28:52 -311.243964 17.4021 BFGS: 2 13:28:52 -316.693615 15.7616 BFGS: 3 13:28:52 -321.397358 9.6787 BFGS: 4 13:28:52 -325.152968 8.2786 BFGS: 5 13:28:52 -328.104587 5.9194 BFGS: 6 13:28:52 -329.956421 5.8730 BFGS: 7 13:28:52 -331.463888 6.1211 BFGS: 8 13:28:52 -332.898314 6.2673 BFGS: 9 13:28:52 -334.337793 6.4027 BFGS: 10 13:28:52 -335.797479 6.5561 BFGS: 11 13:28:53 -337.423689 6.6611 BFGS: 12 13:28:53 -339.059506 7.4667 BFGS: 13 13:28:53 -340.729645 9.2263 BFGS: 14 13:28:53 -342.483282 10.7218 BFGS: 15 13:28:53 -344.221607 13.6747 BFGS: 16 13:28:53 -345.783870 19.0151 BFGS: 17 13:28:53 -347.180597 23.3174 BFGS: 18 13:28:53 -348.560844 27.0856 BFGS: 19 13:28:53 -349.933037 30.8047 BFGS: 20 13:28:53 -351.287596 34.6806 BFGS: 21 13:28:53 -352.615364 38.3004 BFGS: 22 13:28:53 -353.905080 42.0262 BFGS: 23 13:28:53 -355.128352 44.8109 BFGS: 24 13:28:53 -356.343698 47.8482 BFGS: 25 13:28:53 -357.560356 50.3111 BFGS: 26 13:28:53 -358.774948 52.6847 BFGS: 27 13:28:54 -360.001310 54.7891 BFGS: 28 13:28:54 -361.232004 56.8000 BFGS: 29 13:28:54 -362.482049 58.3382 BFGS: 30 13:28:54 -363.719991 60.1266 BFGS: 31 13:28:54 -364.964940 61.2256 BFGS: 32 13:28:54 -366.205403 62.1176 BFGS: 33 13:28:54 -367.434818 63.4190 BFGS: 34 13:28:54 -368.671231 63.3713 BFGS: 35 13:28:54 -369.904449 63.9882 BFGS: 36 13:28:54 -371.138234 63.7783 BFGS: 37 13:28:54 -372.381727 63.3127 BFGS: 38 13:28:54 -373.612958 62.5500 BFGS: 39 13:28:54 -374.843724 61.2474 BFGS: 40 13:28:55 -376.051862 60.3042 BFGS: 41 13:28:55 -377.252370 58.6609 BFGS: 42 13:28:55 -378.452044 57.7299 BFGS: 43 13:28:55 -379.640977 56.2786 BFGS: 44 13:28:55 -380.844324 55.1339 BFGS: 45 13:28:55 -382.050671 54.2314 BFGS: 46 13:28:55 -383.262637 53.3261 BFGS: 47 13:28:55 -384.478153 52.3124 BFGS: 48 13:28:56 -385.695730 51.2530 BFGS: 49 13:28:56 -386.917510 50.1591 BFGS: 50 13:28:56 -388.136334 49.0004 BFGS: 51 13:28:56 -389.353442 47.8798 BFGS: 52 13:28:56 -390.559011 46.6343 BFGS: 53 13:28:56 -391.749200 45.4576 BFGS: 54 13:28:56 -392.924886 44.0994 BFGS: 55 13:28:57 -394.089792 42.9323 BFGS: 56 13:28:57 -395.249588 41.5152 BFGS: 57 13:28:57 -396.411318 40.9132 BFGS: 58 13:28:57 -397.569701 40.5175 BFGS: 59 13:28:57 -398.732793 39.8543 BFGS: 60 13:28:57 -399.888398 39.0923 BFGS: 61 13:28:57 -401.048592 38.2593 BFGS: 62 13:28:58 -402.207685 37.3917 BFGS: 63 13:28:58 -403.375827 36.5282 BFGS: 64 13:28:58 -404.554228 35.7636 BFGS: 65 13:28:58 -405.740077 34.9882 BFGS: 66 13:28:58 -406.935161 34.2441 BFGS: 67 13:28:58 -408.138666 33.5713 BFGS: 68 13:28:58 -409.376133 32.9331 BFGS: 69 13:28:59 -410.521796 31.4872 BFGS: 70 13:28:59 -411.707708 30.5034 BFGS: 71 13:28:59 -412.887188 29.5088 BFGS: 72 13:28:59 -414.065952 28.5681 BFGS: 73 13:28:59 -415.245445 27.5701 BFGS: 74 13:28:59 -416.424099 26.5317 BFGS: 75 13:28:59 -417.602192 25.4697 BFGS: 76 13:28:59 -418.780444 24.6629 BFGS: 77 13:29:00 -419.957188 24.1831 BFGS: 78 13:29:00 -421.133157 23.8173 BFGS: 79 13:29:00 -422.308563 23.2848 BFGS: 80 13:29:00 -423.483453 22.9978 BFGS: 81 13:29:00 -424.659491 22.7994 BFGS: 82 13:29:00 -425.836659 22.7586 BFGS: 83 13:29:00 -427.014978 22.6737 BFGS: 84 13:29:01 -428.211006 22.8871 BFGS: 85 13:29:01 -429.408150 23.1788 BFGS: 86 13:29:01 -430.606731 23.4076 BFGS: 87 13:29:01 -431.836389 23.8597 BFGS: 88 13:29:01 -433.063170 24.2217 BFGS: 89 13:29:01 -434.311785 24.5002 BFGS: 90 13:29:02 -435.608502 24.7773 BFGS: 91 13:29:02 -436.975381 25.0334 BFGS: 92 13:29:02 -438.540070 25.4163 BFGS: 93 13:29:02 -440.098847 25.8275 BFGS: 94 13:29:02 -441.647422 26.3703 BFGS: 95 13:29:02 -443.127973 28.8687 BFGS: 96 13:29:03 -444.538678 31.5769 BFGS: 97 13:29:03 -445.885883 33.7514 BFGS: 98 13:29:03 -447.224602 35.8677 BFGS: 99 13:29:03 -448.563358 38.0634 BFGS: 100 13:29:03 -449.902590 40.3080 BFGS: 101 13:29:03 -451.256537 42.5265 BFGS: 102 13:29:03 -452.753186 45.5419 BFGS: 103 13:29:04 -454.098761 48.4481 BFGS: 104 13:29:04 -455.419223 50.7088 BFGS: 105 13:29:04 -456.767898 52.9932 BFGS: 106 13:29:04 -458.124057 55.3720 BFGS: 107 13:29:04 -459.480074 57.6980 BFGS: 108 13:29:04 -460.839217 60.1204 BFGS: 109 13:29:05 -462.198702 62.4714 BFGS: 110 13:29:05 -463.559867 64.8925 BFGS: 111 13:29:05 -464.922805 67.2351 BFGS: 112 13:29:05 -466.287687 69.6127 BFGS: 113 13:29:05 -467.655325 71.9196 BFGS: 114 13:29:05 -469.024138 74.2226 BFGS: 115 13:29:06 -470.397349 76.4495 BFGS: 116 13:29:06 -471.770059 78.6709 BFGS: 117 13:29:06 -473.146001 80.7640 BFGS: 118 13:29:06 -474.524823 82.8966 BFGS: 119 13:29:06 -475.902172 84.8824 BFGS: 120 13:29:06 -477.286442 86.8573 BFGS: 121 13:29:07 -478.665836 88.7334 BFGS: 122 13:29:07 -480.050364 90.5558 BFGS: 123 13:29:07 -481.430808 92.3167 BFGS: 124 13:29:07 -482.814022 94.0316 BFGS: 125 13:29:07 -484.195183 95.7066 BFGS: 126 13:29:07 -485.580330 97.3121 BFGS: 127 13:29:07 -486.964511 98.9106 BFGS: 128 13:29:08 -488.351557 100.4179 BFGS: 129 13:29:08 -489.740094 101.9495 BFGS: 130 13:29:08 -491.130659 103.3715 BFGS: 131 13:29:08 -492.523016 104.8456 BFGS: 132 13:29:09 -493.915607 106.1976 BFGS: 133 13:29:09 -495.313539 107.6146 BFGS: 134 13:29:09 -496.711422 108.8922 BFGS: 135 13:29:09 -498.115927 110.2666 BFGS: 136 13:29:09 -499.524583 111.4649 BFGS: 137 13:29:10 -500.939282 112.7333 BFGS: 138 13:29:10 -502.350418 113.9129 BFGS: 139 13:29:10 -503.773315 115.0540 BFGS: 140 13:29:10 -505.214809 116.0369 BFGS: 141 13:29:10 -506.644008 117.0597 BFGS: 142 13:29:10 -508.065228 118.1803 BFGS: 143 13:29:11 -509.611554 118.2645 BFGS: 144 13:29:11 -511.154003 118.3516 BFGS: 145 13:29:11 -512.766283 117.5773 BFGS: 146 13:29:11 -514.279139 117.7385 BFGS: 147 13:29:11 -515.824527 117.2534 BFGS: 148 13:29:11 -517.400681 117.4283 BFGS: 149 13:29:11 -519.006572 116.9179 BFGS: 150 13:29:11 -520.658107 116.4797 BFGS: 151 13:29:12 -522.343195 116.1895 BFGS: 152 13:29:12 -524.090195 115.3483 BFGS: 153 13:29:12 -525.856721 114.7608 BFGS: 154 13:29:12 -527.708729 113.7832 BFGS: 155 13:29:12 -529.586951 112.7448 BFGS: 156 13:29:12 -531.449105 111.4427 BFGS: 157 13:29:12 -533.327157 110.0672 BFGS: 158 13:29:13 -535.189450 108.4328 BFGS: 159 13:29:13 -537.077696 106.6741 BFGS: 160 13:29:13 -538.972114 104.6273 BFGS: 161 13:29:13 -540.901603 102.6997 BFGS: 162 13:29:13 -542.860643 100.2981 BFGS: 163 13:29:13 -544.870876 98.0280 BFGS: 164 13:29:13 -546.921298 95.5498 BFGS: 165 13:29:14 -549.018443 92.9730 BFGS: 166 13:29:14 -551.135925 90.3273 BFGS: 167 13:29:14 -553.287629 87.4898 BFGS: 168 13:29:14 -555.502096 84.2808 BFGS: 169 13:29:14 -557.690113 81.3878 BFGS: 170 13:29:14 -560.088801 79.4111 BFGS: 171 13:29:14 -562.650845 80.0151 BFGS: 172 13:29:15 -565.580162 78.6454 BFGS: 173 13:29:15 -568.736530 77.4794 BFGS: 174 13:29:15 -571.993075 76.1323 BFGS: 175 13:29:15 -575.370137 74.2733 BFGS: 176 13:29:15 -578.823506 72.2813 BFGS: 177 13:29:15 -582.402991 70.4791 BFGS: 178 13:29:16 -586.015703 68.1615 BFGS: 179 13:29:16 -589.722412 65.6256 BFGS: 180 13:29:16 -593.503344 64.2411 BFGS: 181 13:29:16 -597.391576 60.4401 BFGS: 182 13:29:16 -601.455833 59.6359 BFGS: 183 13:29:16 -605.672179 55.6677 BFGS: 184 13:29:16 -610.044240 56.8663 BFGS: 185 13:29:17 -614.816374 57.2864 BFGS: 186 13:29:17 -620.717940 57.6211 BFGS: 187 13:29:17 -626.904261 55.7998 BFGS: 188 13:29:17 -632.764922 52.9348 BFGS: 189 13:29:17 -638.360961 50.3778 BFGS: 190 13:29:17 -643.275687 47.2110 BFGS: 191 13:29:18 -647.960911 43.8769 BFGS: 192 13:29:18 -651.858990 41.9243 BFGS: 193 13:29:18 -655.623631 39.1425 BFGS: 194 13:29:18 -659.036685 37.3184 BFGS: 195 13:29:18 -662.278576 35.2594 BFGS: 196 13:29:18 -665.319961 33.8042 BFGS: 197 13:29:18 -668.168950 32.2473 BFGS: 198 13:29:19 -670.833168 30.9853 BFGS: 199 13:29:19 -673.371760 29.8393 BFGS: 200 13:29:19 -675.774212 28.7192 BFGS: 201 13:29:19 -678.089900 27.8587 BFGS: 202 13:29:19 -680.300879 26.8532 BFGS: 203 13:29:19 -682.442980 26.1436 BFGS: 204 13:29:19 -684.491823 25.3125 BFGS: 205 13:29:20 -686.465278 24.6611 BFGS: 206 13:29:20 -688.339423 23.9421 BFGS: 207 13:29:20 -690.205994 23.2043 BFGS: 208 13:29:20 -692.010823 22.5634 BFGS: 209 13:29:20 -693.798442 21.9830 BFGS: 210 13:29:20 -695.559565 21.4535 BFGS: 211 13:29:20 -697.326104 21.0023 BFGS: 212 13:29:21 -699.108980 20.5705 BFGS: 213 13:29:21 -700.952986 20.1853 BFGS: 214 13:29:21 -702.930729 19.7918 BFGS: 215 13:29:21 -705.177476 19.4350 BFGS: 216 13:29:21 -706.991494 19.0326 BFGS: 217 13:29:21 -708.934695 18.6941 BFGS: 218 13:29:22 -710.894740 18.2992 BFGS: 219 13:29:22 -712.850799 17.9165 BFGS: 220 13:29:22 -714.823690 17.4977 BFGS: 221 13:29:22 -716.803722 17.0738 BFGS: 222 13:29:22 -718.799601 16.6280 BFGS: 223 13:29:22 -720.806618 16.1671 BFGS: 224 13:29:23 -722.833531 15.6863 BFGS: 225 13:29:23 -724.877466 15.1878 BFGS: 226 13:29:23 -726.939026 14.6903 BFGS: 227 13:29:23 -729.020078 14.1811 BFGS: 228 13:29:23 -731.118667 13.6819 BFGS: 229 13:29:23 -733.235609 13.1938 BFGS: 230 13:29:23 -735.370920 12.9364 BFGS: 231 13:29:24 -737.522375 13.1911 BFGS: 232 13:29:24 -739.676200 13.4215 BFGS: 233 13:29:24 -741.809905 13.6118 BFGS: 234 13:29:24 -743.927033 13.7639 BFGS: 235 13:29:24 -746.032150 13.8914 BFGS: 236 13:29:24 -748.126913 13.9890 BFGS: 237 13:29:25 -750.098050 14.0683 BFGS: 238 13:29:25 -751.942464 14.1304 BFGS: 239 13:29:25 -753.692842 14.1720 BFGS: 240 13:29:25 -755.357820 14.1863 BFGS: 241 13:29:25 -756.973465 14.1650 BFGS: 242 13:29:25 -758.537647 14.0773 BFGS: 243 13:29:25 -760.079541 14.8635 BFGS: 244 13:29:26 -761.515379 15.5816 BFGS: 245 13:29:26 -762.923799 16.4128 BFGS: 246 13:29:26 -764.234526 16.9974 BFGS: 247 13:29:26 -765.569757 17.8996 BFGS: 248 13:29:26 -766.835082 18.4176 BFGS: 249 13:29:26 -768.092157 19.2136 BFGS: 250 13:29:26 -769.378958 19.7496 BFGS: 251 13:29:27 -770.558076 20.4813 BFGS: 252 13:29:27 -771.905635 20.9579 BFGS: 253 13:29:27 -773.047612 21.6044 BFGS: 254 13:29:27 -774.337507 22.1139 BFGS: 255 13:29:27 -775.534565 22.6291 BFGS: 256 13:29:27 -776.814728 23.1182 BFGS: 257 13:29:28 -778.055692 23.4914 BFGS: 258 13:29:28 -779.371191 23.8632 BFGS: 259 13:29:28 -780.643285 23.9559 BFGS: 260 13:29:28 -782.043337 24.0154 BFGS: 261 13:29:28 -783.380007 23.6145 BFGS: 262 13:29:28 -784.828094 23.0056 BFGS: 263 13:29:29 -786.203942 25.0758 BFGS: 264 13:29:29 -787.472258 26.6497 BFGS: 265 13:29:29 -788.756581 28.9054 BFGS: 266 13:29:29 -789.973878 28.7782 BFGS: 267 13:29:30 -791.201427 30.1698 BFGS: 268 13:29:30 -792.390867 29.6012 BFGS: 269 13:29:30 -793.570647 29.9388 BFGS: 270 13:29:30 -794.723453 29.2758 BFGS: 271 13:29:30 -795.870732 29.0799 BFGS: 272 13:29:31 -796.983004 28.4528 BFGS: 273 13:29:31 -798.097142 27.9108 BFGS: 274 13:29:31 -799.182119 27.3476 BFGS: 275 13:29:31 -800.268939 26.6569 BFGS: 276 13:29:32 -801.334945 26.1196 BFGS: 277 13:29:32 -802.397408 25.3950 BFGS: 278 13:29:32 -803.449789 24.8725 BFGS: 279 13:29:32 -804.492157 24.1531 BFGS: 280 13:29:32 -805.534672 23.6464 BFGS: 281 13:29:33 -806.557990 22.9605 BFGS: 282 13:29:33 -807.595601 22.4414 BFGS: 283 13:29:33 -808.610043 21.8275 BFGS: 284 13:29:33 -809.640632 21.2752 BFGS: 285 13:29:33 -810.654195 20.7264 BFGS: 286 13:29:33 -811.679640 20.1580 BFGS: 287 13:29:33 -812.696312 20.3338 BFGS: 288 13:29:33 -813.721945 20.6593 BFGS: 289 13:29:33 -814.743961 20.9629 BFGS: 290 13:29:33 -815.773587 21.2790 BFGS: 291 13:29:34 -816.802524 21.5589 BFGS: 292 13:29:34 -817.838477 21.8391 BFGS: 293 13:29:34 -818.873776 22.0877 BFGS: 294 13:29:34 -819.916201 22.3330 BFGS: 295 13:29:34 -820.959268 22.5346 BFGS: 296 13:29:34 -822.008819 22.7310 BFGS: 297 13:29:34 -823.061342 22.8700 BFGS: 298 13:29:35 -824.120784 22.9893 BFGS: 299 13:29:35 -825.182385 23.0390 BFGS: 300 13:29:35 -826.254054 23.0659 BFGS: 301 13:29:35 -827.328313 23.0048 BFGS: 302 13:29:35 -828.414956 22.9204 BFGS: 303 13:29:36 -829.500698 22.7280 BFGS: 304 13:29:36 -830.578355 22.6647 BFGS: 305 13:29:36 -831.581743 23.6449 BFGS: 306 13:29:36 -832.562874 24.6049 BFGS: 307 13:29:36 -833.479491 25.5170 BFGS: 308 13:29:37 -834.423960 26.3591 BFGS: 309 13:29:37 -835.301266 27.0860 BFGS: 310 13:29:37 -836.241462 27.6801 BFGS: 311 13:29:37 -837.094641 28.0417 BFGS: 312 13:29:37 -837.934118 28.1895 BFGS: 313 13:29:37 -838.726593 28.0950 BFGS: 314 13:29:37 -839.506794 27.8188 BFGS: 315 13:29:37 -840.263774 27.3508 BFGS: 316 13:29:37 -841.009162 26.7444 BFGS: 317 13:29:38 -841.738971 26.0159 BFGS: 318 13:29:38 -842.458242 25.1858 BFGS: 319 13:29:38 -843.162031 24.5571 BFGS: 320 13:29:38 -843.852572 24.6610 BFGS: 321 13:29:39 -844.523917 24.7345 BFGS: 322 13:29:39 -845.178370 24.6940 BFGS: 323 13:29:39 -845.809403 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-910.189522 1.8157 BFGS: 976 13:30:55 -910.191163 1.8455 BFGS: 977 13:30:55 -910.192751 1.8769 BFGS: 978 13:30:55 -910.194216 1.9077 BFGS: 979 13:30:55 -910.195615 1.9403 BFGS: 980 13:30:55 -910.196887 1.9722 BFGS: 981 13:30:56 -910.198082 2.0059 BFGS: 982 13:30:56 -910.199140 2.0385 BFGS: 983 13:30:56 -910.200116 2.0736 BFGS: 984 13:30:56 -910.200945 2.1066 BFGS: 985 13:30:56 -910.201685 2.1423 BFGS: 986 13:30:56 -910.202276 2.1758 BFGS: 987 13:30:56 -910.202770 2.2130 BFGS: 988 13:30:56 -910.203106 2.2454 BFGS: 989 13:30:56 -910.203357 2.2851 BFGS: 990 13:30:56 -910.203469 2.3048 BFGS: 991 13:30:56 -910.203573 2.3118 BFGS: 992 13:30:56 -910.203801 2.3018 BFGS: 993 13:30:56 -910.203989 2.2744 BFGS: 994 13:30:56 -910.204086 2.2513 BFGS: 995 13:30:56 -910.204153 2.2416 BFGS: 996 13:30:57 -910.204226 2.2404 BFGS: 997 13:30:57 -910.204293 2.2523 BFGS: 998 13:30:57 -910.204338 2.2626 BFGS: 999 13:30:57 -910.204365 2.2719 BFGS: 1000 13:30:57 -910.204384 2.2723 BFGS: 1001 13:30:57 -910.204398 2.2717 BFGS: 1002 13:30:57 -910.204414 2.2637 BFGS: 1003 13:30:57 -910.204423 2.2594 BFGS: 1004 13:30:57 -910.204430 2.2570 BFGS: 1005 13:30:57 -910.204434 2.2579 BFGS: 1006 13:30:57 -910.204438 2.2602 BFGS: 1007 13:30:57 -910.204441 2.2628 BFGS: 1008 13:30:57 -910.204443 2.2638 BFGS: 1009 13:30:57 -910.204445 2.2635 BFGS: 1010 13:30:57 -910.204447 2.2615 BFGS: 1011 13:30:57 -910.204448 2.2600 BFGS: 1012 13:30:58 -910.204448 2.2585 BFGS: 1013 13:30:58 -910.204449 2.2586 BFGS: 1014 13:30:58 -910.204449 2.2590 BFGS: 1015 13:30:58 -910.204450 2.2602 BFGS: 1016 13:30:58 -910.204450 2.2609 BFGS: 1017 13:30:58 -910.204450 2.2613 BFGS: 1018 13:30:58 -910.204450 2.2610 BFGS: 1019 13:30:58 -910.204451 2.2605 BFGS: 1020 13:30:58 -910.204451 2.2597 BFGS: 1021 13:30:58 -910.204451 2.2592 BFGS: 1022 13:30:58 -910.204451 2.2589 BFGS: 1023 13:30:58 -910.204451 2.2589 BFGS: 1024 13:30:58 -910.204451 2.2590 BFGS: 1025 13:30:58 -910.204451 2.2590 BFGS: 1026 13:30:58 -910.204451 2.2589 BFGS: 1027 13:30:58 -910.204451 2.2588 BFGS: 1028 13:30:59 -910.204451 2.2586 BFGS: 1029 13:30:59 -910.204451 2.2585 BFGS: 1030 13:30:59 -910.204451 2.2584 BFGS: 1031 13:30:59 -910.204451 2.2584 BFGS: 1032 13:30:59 -910.204451 2.2584 BFGS: 1033 13:30:59 -910.204451 2.2584 BFGS: 1034 13:30:59 -910.204451 2.2585 BFGS: 1035 13:30:59 -910.204451 2.2585 BFGS: 1036 13:30:59 -910.204451 2.2585 BFGS: 1037 13:30:59 -910.204451 2.2585 BFGS: 1038 13:30:59 -910.204451 2.2585 BFGS: 1039 13:30:59 -910.204451 2.2586 BFGS: 1040 13:30:59 -910.204451 2.2586 BFGS: 1041 13:30:59 -910.204451 2.2586 BFGS: 1042 13:30:59 -910.204451 2.2586 BFGS: 1043 13:30:59 -910.204451 2.2587 BFGS: 1044 13:31:00 -910.204451 2.2589 BFGS: 1045 13:31:00 -910.204451 2.2590 BFGS: 1046 13:31:00 -910.204451 2.2593 BFGS: 1047 13:31:00 -910.204451 2.2597 BFGS: 1048 13:31:00 -910.204451 2.2601 BFGS: 1049 13:31:00 -910.204452 2.2606 BFGS: 1050 13:31:00 -910.204454 2.2610 BFGS: 1051 13:31:00 -910.204457 2.2611 BFGS: 1052 13:31:00 -910.204464 2.2607 BFGS: 1053 13:31:00 -910.204479 2.2596 BFGS: 1054 13:31:00 -910.204513 2.2575 BFGS: 1055 13:31:00 -910.204590 2.2546 BFGS: 1056 13:31:00 -910.204768 2.2510 BFGS: 1057 13:31:00 -910.205178 2.2477 BFGS: 1058 13:31:00 -910.206103 2.2465 BFGS: 1059 13:31:00 -910.208134 2.2506 BFGS: 1060 13:31:01 -910.212438 2.2552 BFGS: 1061 13:31:01 -910.219230 2.2547 BFGS: 1062 13:31:01 -910.226160 2.2411 BFGS: 1063 13:31:01 -910.233534 2.2172 BFGS: 1064 13:31:01 -910.241372 2.1852 BFGS: 1065 13:31:01 -910.249472 2.1439 BFGS: 1066 13:31:01 -910.257854 2.0961 BFGS: 1067 13:31:01 -910.266420 2.0445 BFGS: 1068 13:31:01 -910.274587 1.9888 BFGS: 1069 13:31:01 -910.283549 1.9229 BFGS: 1070 13:31:01 -910.291752 1.8602 BFGS: 1071 13:31:01 -910.300530 1.7883 BFGS: 1072 13:31:02 -910.308391 1.7243 BFGS: 1073 13:31:02 -910.316686 1.6535 BFGS: 1074 13:31:02 -910.323983 1.5884 BFGS: 1075 13:31:02 -910.332252 1.5058 BFGS: 1076 13:31:02 -910.338746 1.4431 BFGS: 1077 13:31:02 -910.346839 1.3544 BFGS: 1078 13:31:02 -910.352616 1.2928 BFGS: 1079 13:31:02 -910.360044 1.2009 BFGS: 1080 13:31:03 -910.365215 1.1421 BFGS: 1081 13:31:03 -910.371747 1.0537 BFGS: 1082 13:31:03 -910.376366 0.9953 BFGS: 1083 13:31:03 -910.381887 0.9132 BFGS: 1084 13:31:03 -910.386097 0.8511 BFGS: 1085 13:31:03 -910.390581 0.7795 BFGS: 1086 13:31:03 -910.394326 0.7164 BFGS: 1087 13:31:03 -910.398116 0.6475 BFGS: 1088 13:31:03 -910.401282 0.5861 BFGS: 1089 13:31:04 -910.404372 0.5253 BFGS: 1090 13:31:04 -910.406996 0.4677 BFGS: 1091 13:31:04 -910.409560 0.4072 BFGS: 1092 13:31:04 -910.411597 0.3593 BFGS: 1093 13:31:04 -910.413740 0.2966 BFGS: 1094 13:31:04 -910.415257 0.2557 BFGS: 1095 13:31:04 -910.416961 0.1963 BFGS: 1096 13:31:04 -910.418126 0.1636 BFGS: 1097 13:31:05 -910.419304 0.1168 BFGS: 1098 13:31:05 -910.420229 0.0795 BFGS: 1099 13:31:05 -910.421048 0.0638 BFGS: 1100 13:31:05 -910.421715 0.0635 BFGS: 1101 13:31:05 -910.422287 0.0556 BFGS: 1102 13:31:05 -910.422739 0.0586 BFGS: 1103 13:31:05 -910.423125 0.0655 BFGS: 1104 13:31:05 -910.423431 0.0725 BFGS: 1105 13:31:06 -910.423710 0.0815 BFGS: 1106 13:31:06 -910.423927 0.0895 BFGS: 1107 13:31:06 -910.424125 0.0871 BFGS: 1108 13:31:06 -910.424283 0.0832 BFGS: 1109 13:31:06 -910.424428 0.0721 BFGS: 1110 13:31:06 -910.424563 0.0674 BFGS: 1111 13:31:06 -910.424663 0.0519 BFGS: 1112 13:31:06 -910.424751 0.0371 BFGS: 1113 13:31:07 -910.424816 0.0249 BFGS: 1114 13:31:07 -910.424875 0.0154 BFGS: 1115 13:31:07 -910.424933 0.0109 BFGS: 1116 13:31:07 -910.424982 0.0168 BFGS: 1117 13:31:07 -910.425055 0.0290 BFGS: 1118 13:31:07 -910.425137 0.0431 BFGS: 1119 13:31:07 -910.425317 0.0483 BFGS: 1120 13:31:07 -910.425584 0.0410 BFGS: 1121 13:31:07 -910.425920 0.0447 BFGS: 1122 13:31:08 -910.426320 0.0524 BFGS: 1123 13:31:08 -910.426731 0.0875 BFGS: 1124 13:31:08 -910.427267 0.1120 BFGS: 1125 13:31:08 -910.427960 0.1294 BFGS: 1126 13:31:08 -910.428832 0.1316 BFGS: 1127 13:31:08 -910.429888 0.1277 BFGS: 1128 13:31:08 -910.431126 0.1276 BFGS: 1129 13:31:08 -910.432554 0.1304 BFGS: 1130 13:31:09 -910.434190 0.1349 BFGS: 1131 13:31:09 -910.436044 0.1422 BFGS: 1132 13:31:09 -910.438125 0.1513 BFGS: 1133 13:31:09 -910.440452 0.1633 BFGS: 1134 13:31:09 -910.443045 0.1772 BFGS: 1135 13:31:09 -910.445926 0.1935 BFGS: 1136 13:31:09 -910.449114 0.2115 BFGS: 1137 13:31:09 -910.452635 0.2315 BFGS: 1138 13:31:10 -910.456527 0.2534 BFGS: 1139 13:31:10 -910.460786 0.2773 BFGS: 1140 13:31:10 -910.465463 0.3026 BFGS: 1141 13:31:10 -910.470569 0.3303 BFGS: 1142 13:31:10 -910.476121 0.3590 BFGS: 1143 13:31:10 -910.482150 0.3922 BFGS: 1144 13:31:10 -910.488669 0.4220 BFGS: 1145 13:31:10 -910.495704 0.4549 BFGS: 1146 13:31:11 -910.503280 0.4917 BFGS: 1147 13:31:11 -910.511450 0.5271 BFGS: 1148 13:31:11 -910.520206 0.5648 BFGS: 1149 13:31:11 -910.529573 0.6040 BFGS: 1150 13:31:11 -910.539592 0.6460 BFGS: 1151 13:31:11 -910.550291 0.6881 BFGS: 1152 13:31:11 -910.561696 0.7345 BFGS: 1153 13:31:11 -910.573841 0.7796 BFGS: 1154 13:31:11 -910.586707 0.8273 BFGS: 1155 13:31:12 -910.600330 0.8751 BFGS: 1156 13:31:12 -910.614718 0.9250 BFGS: 1157 13:31:12 -910.629919 0.9759 BFGS: 1158 13:31:12 -910.645914 1.0279 BFGS: 1159 13:31:12 -910.662738 1.0800 BFGS: 1160 13:31:12 -910.680392 1.1334 BFGS: 1161 13:31:12 -910.698897 1.1872 BFGS: 1162 13:31:12 -910.718320 1.2457 BFGS: 1163 13:31:13 -910.738610 1.2987 BFGS: 1164 13:31:13 -910.759716 1.3563 BFGS: 1165 13:31:13 -910.781708 1.4085 BFGS: 1166 13:31:13 -910.804511 1.4647 BFGS: 1167 13:31:13 -910.828149 1.5161 BFGS: 1168 13:31:13 -910.852560 1.5688 BFGS: 1169 13:31:13 -910.877716 1.6182 BFGS: 1170 13:31:13 -910.903622 1.6678 BFGS: 1171 13:31:14 -910.930240 1.7147 BFGS: 1172 13:31:14 -910.957550 1.7625 BFGS: 1173 13:31:14 -910.985511 1.8053 BFGS: 1174 13:31:14 -911.014107 1.8486 BFGS: 1175 13:31:14 -911.043288 1.8868 BFGS: 1176 13:31:14 -911.072994 1.9255 BFGS: 1177 13:31:14 -911.103215 1.9578 BFGS: 1178 13:31:14 -911.133876 1.9921 BFGS: 1179 13:31:15 -911.164945 2.0199 BFGS: 1180 13:31:15 -911.196356 2.0472 BFGS: 1181 13:31:15 -911.227993 2.0681 BFGS: 1182 13:31:15 -911.259924 2.0905 BFGS: 1183 13:31:15 -911.291938 2.1032 BFGS: 1184 13:31:15 -911.324133 2.1211 BFGS: 1185 13:31:15 -911.356178 2.1626 BFGS: 1186 13:31:15 -911.388528 2.1610 BFGS: 1187 13:31:15 -911.420661 2.1622 BFGS: 1188 13:31:16 -911.452720 2.1590 BFGS: 1189 13:31:16 -911.484605 2.1564 BFGS: 1190 13:31:16 -911.516170 2.1445 BFGS: 1191 13:31:16 -911.547493 2.1368 BFGS: 1192 13:31:16 -911.578352 2.1142 BFGS: 1193 13:31:16 -911.608968 2.1037 BFGS: 1194 13:31:16 -911.638891 2.0704 BFGS: 1195 13:31:16 -911.668562 2.0549 BFGS: 1196 13:31:17 -911.697459 2.0147 BFGS: 1197 13:31:17 -911.725855 1.9911 BFGS: 1198 13:31:17 -911.753599 1.9468 BFGS: 1199 13:31:17 -911.780698 1.9135 BFGS: 1200 13:31:17 -911.807062 1.8638 BFGS: 1201 13:31:17 -911.832569 1.8245 BFGS: 1202 13:31:17 -911.857498 1.7691 BFGS: 1203 13:31:17 -911.881512 1.7225 BFGS: 1204 13:31:18 -911.904759 1.6635 BFGS: 1205 13:31:18 -911.927097 1.6110 BFGS: 1206 13:31:18 -911.948590 1.5464 BFGS: 1207 13:31:18 -911.969127 1.4891 BFGS: 1208 13:31:18 -911.988820 1.4198 BFGS: 1209 13:31:18 -912.007468 1.3580 BFGS: 1210 13:31:18 -912.025233 1.2846 BFGS: 1211 13:31:18 -912.041963 1.2191 BFGS: 1212 13:31:19 -912.057774 1.1419 BFGS: 1213 13:31:19 -912.072537 1.0742 BFGS: 1214 13:31:19 -912.086271 0.9943 BFGS: 1215 13:31:19 -912.099010 0.9238 BFGS: 1216 13:31:19 -912.110632 0.8423 BFGS: 1217 13:31:19 -912.121366 0.7685 BFGS: 1218 13:31:19 -912.130822 0.6847 BFGS: 1219 13:31:19 -912.139420 0.6095 BFGS: 1220 13:31:20 -912.146735 0.5242 BFGS: 1221 13:31:20 -912.153162 0.4471 BFGS: 1222 13:31:20 -912.158344 0.3603 BFGS: 1223 13:31:20 -912.162599 0.2818 BFGS: 1224 13:31:20 -912.165619 0.2071 BFGS: 1225 13:31:20 -912.167639 0.1350 BFGS: 1226 13:31:20 -912.168505 0.0668 BFGS: 1227 13:31:20 -912.168595 0.0399 BFGS: 1228 13:31:20 -912.168639 0.0338 BFGS: 1229 13:31:20 -912.168702 0.0246 BFGS: 1230 13:31:20 -912.168733 0.0206 BFGS: 1231 13:31:20 -912.168743 0.0128 BFGS: 1232 13:31:20 -912.168747 0.0097 BFGS: 1233 13:31:20 -912.168749 0.0064 BFGS: 1234 13:31:20 -912.168750 0.0040 BFGS: 1235 13:31:20 -912.168750 0.0028 BFGS: 1236 13:31:21 -912.168750 0.0016 BFGS: 1237 13:31:21 -912.168750 0.0005 BFGS: 1238 13:31:21 -912.168750 0.0005 BFGS: 1239 13:31:21 -912.168750 0.0003 BFGS: 1240 13:31:21 -912.168750 0.0002 BFGS: 1241 13:31:21 -912.168750 0.0001 BFGS: 1242 13:31:21 -912.168750 0.0000 BFGS: 1243 13:31:21 -912.168750 0.0000 BFGS: 1244 13:31:21 -912.168750 0.0000 BFGS: 1245 13:31:21 -912.168750 0.0000 BFGS: 1246 13:31:21 -912.168750 0.0000 BFGS: 1247 13:31:21 -912.168750 0.0000 BFGS: 1248 13:31:21 -912.168750 0.0000 BFGS: 1249 13:31:21 -912.168750 0.0000 BFGS: 1250 13:31:21 -912.168750 0.0000 BFGS: 1251 13:31:21 -912.168750 0.0000 BFGS: 1252 13:31:21 -912.168750 0.0000 BFGS: 1253 13:31:22 -912.168750 0.0000 BFGS: 1254 13:31:22 -912.168750 0.0000 BFGS: 1255 13:31:22 -912.168750 0.0000 BFGS: 1256 13:31:22 -912.168750 0.0000 BFGS: 1257 13:31:22 -912.168750 0.0000 BFGS: 1258 13:31:22 -912.168750 0.0000 BFGS: 1259 13:31:22 -912.168750 0.0000 BFGS: 1260 13:31:22 -912.168750 0.0000 BFGS: 1261 13:31:22 -912.168750 0.0000 BFGS: 1262 13:31:22 -912.168750 0.0000 BFGS: 1263 13:31:22 -912.168750 0.0000 BFGS: 1264 13:31:22 -912.168750 0.0000 BFGS: 1265 13:31:22 -912.168750 0.0000 Minimization converged after 1265 steps. Maximum force component: 9.104929234171607e-09 eV/Angstrom Maximum stress component: 2.217135776546401e-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 = [[0.962221 0.36040284 0.83698063] [0.037779 0.63959716 0.16301937] [0.04082469 0.91194456 0.72906076] [0.95917531 0.08805544 0.27093924] [0.69219579 0.06531684 0.74499679] [0.30780421 0.93468316 0.25500321] [0.77827167 0.69445247 0.49437635] [0.22172833 0.30554753 0.50562365] [0.57412787 0.41217789 0.46432133] [0.42587213 0.58782211 0.53567867] [0.43572482 0.2024063 0.94633244] [0.56427518 0.7975937 0.05366756] [0.7584437 0.76927208 0.11182645] [0.2415563 0.23072792 0.88817355] [0.64267659 0.52742775 0.21453978] [0.35732341 0.47257225 0.78546022] [0.47208887 0.15140951 0.46683177] [0.52791113 0.84859049 0.53316823] [0.17070631 0.30435288 0.10447433] [0.82929369 0.69564712 0.89552567] [0.76106781 0.32291013 0.39602857] [0.23893219 0.67708987 0.60397143] [0.46345366 0.2881269 0.67633912] [0.53654634 0.7118731 0.32366088] [0.1974261 0.55070755 0.88148337] [0.8025739 0.44929245 0.11851663] [0.05300769 0.62555955 0.52605134] [0.94699231 0.37444045 0.47394866] [0.60572316 0.52523025 0.84846189] [0.39427684 0.47476975 0.15153811] [0.37316896 0.89015181 0.79637826] [0.62683104 0.10984819 0.20362174]] cellpar = Cell([[6.296334264177687, -0.19704362214960824, 2.1117548522193976], [-0.4459893327880002, 3.8904333099491937, 1.7098134880664562], [-1.8075497917382406, -0.8399762514716466, 4.428454092200625]]) forces = [[-1.28176529e-09 6.66276399e-09 -2.98574542e-09] [ 1.28176529e-09 -6.66276399e-09 2.98574542e-09] [ 2.44911718e-09 -2.12244712e-09 9.27906368e-11] [-2.44911718e-09 2.12244712e-09 -9.27906368e-11] [ 1.89950085e-09 -5.62994168e-09 5.01457882e-09] [-1.89950085e-09 5.62994168e-09 -5.01457882e-09] [-3.46160834e-09 -4.32516702e-09 -2.24261539e-09] [ 3.46160834e-09 4.32516702e-09 2.24261539e-09] [ 1.67941123e-09 6.34844435e-09 4.32913643e-09] [-1.67941123e-09 -6.34844435e-09 -4.32913643e-09] [-1.26277418e-09 1.53138656e-09 -2.69163651e-09] [ 1.26277418e-09 -1.53138656e-09 2.69163651e-09] [ 2.46444848e-10 4.93782122e-09 4.06875234e-10] [-2.46444848e-10 -4.93782122e-09 -4.06875234e-10] [-4.72694948e-09 5.80790217e-09 -8.11712777e-09] [ 4.72694948e-09 -5.80790217e-09 8.11712777e-09] [-4.58904308e-09 1.42992139e-10 5.29139345e-10] [ 4.58904308e-09 -1.42992139e-10 -5.29139345e-10] [-4.23201273e-10 2.06094997e-09 -2.63087774e-10] [ 4.23201273e-10 -2.06094997e-09 2.63087774e-10] [ 4.29581281e-09 -4.19641354e-09 -7.29879664e-09] [-4.29581281e-09 4.19641354e-09 7.29879664e-09] [ 2.04126694e-10 -5.35889590e-09 2.90178285e-09] [-2.04126694e-10 5.35889590e-09 -2.90178285e-09] [-3.03894750e-10 2.88953339e-09 -9.10492923e-09] [ 3.03894750e-10 -2.88953339e-09 9.10492923e-09] [-2.02115422e-09 2.45647218e-09 -6.88175154e-09] [ 2.02115422e-09 -2.45647218e-09 6.88175154e-09] [ 3.43669111e-09 6.21509125e-09 -3.85989303e-09] [-3.43669111e-09 -6.21509125e-09 3.85989303e-09] [ 2.34032770e-09 7.71437642e-09 -5.08254496e-09] [-2.34032770e-09 -7.71437642e-09 5.08254496e-09]] stress = [-1.14720982e-10 -2.21713578e-10 9.85760137e-11 1.32924218e-10 7.18056202e-12 5.87016223e-11] energy per atom = -28.505273447486488 =============================================== 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