element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', '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', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 17:25:12 -342.846202 24.3663 BFGS: 1 17:25:12 -383.834171 19.0750 BFGS: 2 17:25:13 -412.261035 19.2867 BFGS: 3 17:25:13 -432.809589 16.0634 BFGS: 4 17:25:13 -449.791952 12.7427 BFGS: 5 17:25:13 -460.362631 6.1363 BFGS: 6 17:25:13 -465.345866 6.6387 BFGS: 7 17:25:13 -467.580551 4.0351 BFGS: 8 17:25:13 -467.377112 4.4545 BFGS: 9 17:25:13 -468.604236 2.2239 BFGS: 10 17:25:13 -468.648675 2.8108 BFGS: 11 17:25:13 -469.336040 2.1280 BFGS: 12 17:25:14 -469.753017 2.3030 BFGS: 13 17:25:14 -470.250760 2.3179 BFGS: 14 17:25:14 -470.751235 2.3459 BFGS: 15 17:25:14 -471.242607 2.3780 BFGS: 16 17:25:14 -471.662707 2.6532 BFGS: 17 17:25:15 -472.428923 3.7855 BFGS: 18 17:25:15 -473.109498 3.5150 BFGS: 19 17:25:15 -473.746139 3.2883 BFGS: 20 17:25:15 -474.382195 3.0601 BFGS: 21 17:25:15 -475.022905 2.8731 BFGS: 22 17:25:15 -475.677207 2.6709 BFGS: 23 17:25:15 -476.351855 2.5317 BFGS: 24 17:25:16 -477.055867 2.6950 BFGS: 25 17:25:16 -477.736408 3.1170 BFGS: 26 17:25:16 -478.531173 3.1166 BFGS: 27 17:25:16 -479.380481 3.2219 BFGS: 28 17:25:16 -480.342700 3.2329 BFGS: 29 17:25:16 -481.441942 3.5619 BFGS: 30 17:25:16 -482.543404 4.1252 BFGS: 31 17:25:17 -483.660280 4.6971 BFGS: 32 17:25:17 -484.797960 5.2644 BFGS: 33 17:25:17 -485.969757 5.8127 BFGS: 34 17:25:17 -487.185948 6.3804 BFGS: 35 17:25:17 -488.417666 6.6481 BFGS: 36 17:25:17 -489.698284 6.9875 BFGS: 37 17:25:18 -491.232227 7.9056 BFGS: 38 17:25:18 -492.670851 10.2419 BFGS: 39 17:25:18 -494.555540 10.5495 BFGS: 40 17:25:18 -496.527285 10.6912 BFGS: 41 17:25:18 -498.387930 10.5494 BFGS: 42 17:25:19 -500.052017 9.7826 BFGS: 43 17:25:19 -501.969193 10.5359 BFGS: 44 17:25:19 -503.882670 11.3474 BFGS: 45 17:25:19 -505.789454 12.3174 BFGS: 46 17:25:19 -507.960383 13.1586 BFGS: 47 17:25:19 -511.218577 13.6673 BFGS: 48 17:25:20 -514.917185 12.2424 BFGS: 49 17:25:20 -517.651377 10.5653 BFGS: 50 17:25:20 -519.073441 10.2800 BFGS: 51 17:25:20 -520.510994 10.2267 BFGS: 52 17:25:21 -521.956948 10.1536 BFGS: 53 17:25:21 -524.177063 10.2258 BFGS: 54 17:25:21 -526.406757 10.2254 BFGS: 55 17:25:21 -528.765286 10.1793 BFGS: 56 17:25:22 -531.311391 11.5036 BFGS: 57 17:25:22 -534.209212 13.4829 BFGS: 58 17:25:23 -536.593549 16.8354 BFGS: 59 17:25:23 -538.548369 17.6308 BFGS: 60 17:25:23 -540.419220 18.2663 BFGS: 61 17:25:23 -542.346488 19.0777 BFGS: 62 17:25:24 -544.276346 19.8244 BFGS: 63 17:25:24 -546.163509 20.5612 BFGS: 64 17:25:24 -547.944520 21.1337 BFGS: 65 17:25:25 -549.651209 21.9284 BFGS: 66 17:25:25 -551.241480 22.2235 BFGS: 67 17:25:25 -552.794287 22.9666 BFGS: 68 17:25:25 -554.298421 23.2736 BFGS: 69 17:25:25 -555.772036 23.7665 BFGS: 70 17:25:25 -557.266927 24.0666 BFGS: 71 17:25:25 -558.762579 24.3761 BFGS: 72 17:25:25 -560.219562 24.7352 BFGS: 73 17:25:25 -561.504610 24.7700 BFGS: 74 17:25:25 -562.766102 24.8320 BFGS: 75 17:25:26 -563.979500 24.3197 BFGS: 76 17:25:26 -565.173940 24.1041 BFGS: 77 17:25:26 -566.369870 23.5515 BFGS: 78 17:25:26 -567.566595 23.0974 BFGS: 79 17:25:26 -568.768333 22.5553 BFGS: 80 17:25:26 -569.970324 22.0134 BFGS: 81 17:25:26 -571.173781 21.4482 BFGS: 82 17:25:26 -572.375207 20.8945 BFGS: 83 17:25:26 -573.574869 20.5062 BFGS: 84 17:25:26 -574.770116 20.2667 BFGS: 85 17:25:26 -575.962122 20.0092 BFGS: 86 17:25:27 -577.150116 19.7438 BFGS: 87 17:25:27 -578.336124 19.4715 BFGS: 88 17:25:27 -579.518596 19.1877 BFGS: 89 17:25:27 -580.699158 18.9045 BFGS: 90 17:25:27 -581.877096 18.6092 BFGS: 91 17:25:27 -583.053185 18.3100 BFGS: 92 17:25:27 -584.226963 18.0002 BFGS: 93 17:25:28 -585.398422 17.6839 BFGS: 94 17:25:28 -586.567048 17.3573 BFGS: 95 17:25:28 -587.732647 17.0234 BFGS: 96 17:25:28 -588.894668 16.6792 BFGS: 97 17:25:28 -590.053652 16.3268 BFGS: 98 17:25:28 -591.209389 15.9709 BFGS: 99 17:25:28 -592.361835 15.5930 BFGS: 100 17:25:29 -593.512554 15.2195 BFGS: 101 17:25:29 -594.660628 14.8254 BFGS: 102 17:25:29 -595.807950 14.4370 BFGS: 103 17:25:29 -596.954545 14.0354 BFGS: 104 17:25:29 -598.101053 13.6561 BFGS: 105 17:25:29 -599.248343 13.8619 BFGS: 106 17:25:29 -600.396768 14.0572 BFGS: 107 17:25:30 -601.544948 14.2400 BFGS: 108 17:25:30 -602.693415 14.4143 BFGS: 109 17:25:30 -603.842522 14.5738 BFGS: 110 17:25:31 -604.991756 14.7276 BFGS: 111 17:25:31 -606.141894 14.8658 BFGS: 112 17:25:32 -607.292713 14.9971 BFGS: 113 17:25:32 -608.442156 15.3141 BFGS: 114 17:25:33 -609.592013 15.6986 BFGS: 115 17:25:33 -610.740889 16.1017 BFGS: 116 17:25:34 -611.886806 16.4683 BFGS: 117 17:25:34 -613.029642 16.8495 BFGS: 118 17:25:35 -614.169665 17.1872 BFGS: 119 17:25:35 -615.307168 17.5264 BFGS: 120 17:25:36 -616.445079 17.8387 BFGS: 121 17:25:36 -617.585674 18.1451 BFGS: 122 17:25:37 -618.729101 18.4413 BFGS: 123 17:25:37 -619.876695 18.7339 BFGS: 124 17:25:37 -621.028214 19.0173 BFGS: 125 17:25:37 -622.183447 19.2821 BFGS: 126 17:25:38 -623.338042 19.5334 BFGS: 127 17:25:38 -624.488208 19.7432 BFGS: 128 17:25:39 -625.624026 19.9354 BFGS: 129 17:25:39 -626.749001 20.0635 BFGS: 130 17:25:40 -627.855793 20.1994 BFGS: 131 17:25:40 -628.957337 20.2576 BFGS: 132 17:25:41 -630.043609 20.3605 BFGS: 133 17:25:41 -631.135542 20.3914 BFGS: 134 17:25:42 -632.225712 20.4566 BFGS: 135 17:25:42 -633.326253 20.4901 BFGS: 136 17:25:43 -634.432835 20.5236 BFGS: 137 17:25:43 -635.550367 20.5478 BFGS: 138 17:25:44 -636.679023 20.5610 BFGS: 139 17:25:45 -637.822302 20.5753 BFGS: 140 17:25:45 -638.981678 20.5707 BFGS: 141 17:25:45 -640.167429 20.5774 BFGS: 142 17:25:45 -641.391270 20.5639 BFGS: 143 17:25:46 -642.690455 20.5921 BFGS: 144 17:25:46 -644.078500 20.5687 BFGS: 145 17:25:46 -645.357969 20.3829 BFGS: 146 17:25:46 -646.602423 20.1852 BFGS: 147 17:25:46 -647.845449 19.9662 BFGS: 148 17:25:47 -649.091317 19.7464 BFGS: 149 17:25:47 -650.343877 19.5178 BFGS: 150 17:25:47 -651.600690 19.2724 BFGS: 151 17:25:47 -652.861032 19.0145 BFGS: 152 17:25:47 -654.122280 18.7376 BFGS: 153 17:25:47 -655.382712 18.4479 BFGS: 154 17:25:47 -656.641246 18.1425 BFGS: 155 17:25:47 -657.896419 17.8243 BFGS: 156 17:25:47 -659.147105 17.4907 BFGS: 157 17:25:47 -660.391993 17.1500 BFGS: 158 17:25:48 -661.628574 16.7896 BFGS: 159 17:25:48 -662.856419 16.4307 BFGS: 160 17:25:48 -664.071458 16.0486 BFGS: 161 17:25:48 -665.272327 15.6812 BFGS: 162 17:25:49 -666.451968 15.2824 BFGS: 163 17:25:49 -667.609424 14.9229 BFGS: 164 17:25:50 -668.734018 14.5244 BFGS: 165 17:25:51 -669.827875 14.7803 BFGS: 166 17:25:52 -670.882104 14.7468 BFGS: 167 17:25:52 -671.902515 15.0382 BFGS: 168 17:25:53 -672.889849 15.4754 BFGS: 169 17:25:54 -673.849806 15.4570 BFGS: 170 17:25:54 -674.794218 15.8179 BFGS: 171 17:25:55 -675.725038 15.8990 BFGS: 172 17:25:55 -676.653381 16.0669 BFGS: 173 17:25:56 -677.583336 16.1745 BFGS: 174 17:25:57 -678.516273 16.2928 BFGS: 175 17:25:57 -679.449262 16.4024 BFGS: 176 17:25:58 -680.383191 16.4957 BFGS: 177 17:25:58 -681.320562 16.5771 BFGS: 178 17:25:59 -682.263293 16.6445 BFGS: 179 17:25:59 -683.214771 16.7072 BFGS: 180 17:25:59 -684.179463 16.7525 BFGS: 181 17:26:00 -685.163289 16.8017 BFGS: 182 17:26:00 -686.175157 16.8259 BFGS: 183 17:26:00 -687.223621 16.8662 BFGS: 184 17:26:00 -688.319348 16.8652 BFGS: 185 17:26:01 -689.477601 16.9538 BFGS: 186 17:26:02 -690.591198 17.2200 BFGS: 187 17:26:02 -691.893711 17.1950 BFGS: 188 17:26:02 -693.286541 17.1896 BFGS: 189 17:26:02 -694.802197 17.3148 BFGS: 190 17:26:03 -696.499839 17.2103 BFGS: 191 17:26:03 -698.302653 18.4699 BFGS: 192 17:26:03 -700.250579 18.9485 BFGS: 193 17:26:03 -702.742238 19.0154 BFGS: 194 17:26:04 -705.652048 18.9571 BFGS: 195 17:26:04 -709.052820 19.1116 BFGS: 196 17:26:04 -713.056931 18.8917 BFGS: 197 17:26:04 -717.742620 19.1920 BFGS: 198 17:26:05 -723.354824 18.7368 BFGS: 199 17:26:05 -727.783363 18.5762 BFGS: 200 17:26:06 -731.723535 18.6662 BFGS: 201 17:26:07 -735.357117 18.2924 BFGS: 202 17:26:07 -738.737884 18.2602 BFGS: 203 17:26:08 -742.005816 17.6912 BFGS: 204 17:26:08 -745.003774 17.4793 BFGS: 205 17:26:08 -747.834022 16.8308 BFGS: 206 17:26:09 -750.433751 16.4348 BFGS: 207 17:26:09 -752.946352 15.9019 BFGS: 208 17:26:09 -755.361784 15.5294 BFGS: 209 17:26:09 -757.727481 15.1444 BFGS: 210 17:26:10 -759.997611 14.8469 BFGS: 211 17:26:10 -762.166934 14.5477 BFGS: 212 17:26:10 -764.213966 14.2840 BFGS: 213 17:26:11 -766.167191 14.0250 BFGS: 214 17:26:11 -768.050251 13.7895 BFGS: 215 17:26:11 -769.893190 13.5730 BFGS: 216 17:26:12 -771.711627 13.7858 BFGS: 217 17:26:13 -773.522135 14.1036 BFGS: 218 17:26:14 -775.333259 14.4761 BFGS: 219 17:26:14 -777.156260 14.9287 BFGS: 220 17:26:15 -779.000079 15.4532 BFGS: 221 17:26:16 -780.878877 16.0570 BFGS: 222 17:26:16 -782.803999 16.7280 BFGS: 223 17:26:17 -784.796607 17.4550 BFGS: 224 17:26:17 -786.867069 18.2159 BFGS: 225 17:26:18 -789.030276 18.9799 BFGS: 226 17:26:18 -791.274828 19.7128 BFGS: 227 17:26:19 -793.601837 20.4000 BFGS: 228 17:26:19 -795.985368 20.9757 BFGS: 229 17:26:19 -798.425278 21.4468 BFGS: 230 17:26:19 -800.882704 21.6643 BFGS: 231 17:26:19 -803.353754 21.7268 BFGS: 232 17:26:19 -805.758774 21.3218 BFGS: 233 17:26:20 -808.123365 20.9538 BFGS: 234 17:26:20 -810.368142 20.0900 BFGS: 235 17:26:20 -812.607266 19.6494 BFGS: 236 17:26:20 -814.742915 19.8852 BFGS: 237 17:26:20 -816.806776 20.3048 BFGS: 238 17:26:20 -818.779359 20.8569 BFGS: 239 17:26:20 -820.720029 21.3733 BFGS: 240 17:26:20 -822.632914 21.9861 BFGS: 241 17:26:21 -824.542136 22.5724 BFGS: 242 17:26:21 -826.449830 23.1606 BFGS: 243 17:26:21 -828.355573 23.7183 BFGS: 244 17:26:21 -830.256083 24.2375 BFGS: 245 17:26:21 -832.151039 24.6174 BFGS: 246 17:26:21 -834.009268 24.8134 BFGS: 247 17:26:21 -835.806546 24.5559 BFGS: 248 17:26:21 -837.572359 24.0523 BFGS: 249 17:26:22 -839.295492 22.9761 BFGS: 250 17:26:22 -841.005084 22.2267 BFGS: 251 17:26:22 -842.689971 21.0690 BFGS: 252 17:26:22 -844.351432 20.2205 BFGS: 253 17:26:22 -846.014319 19.3376 BFGS: 254 17:26:22 -847.627090 18.5180 BFGS: 255 17:26:22 -849.259521 17.8007 BFGS: 256 17:26:22 -850.837695 17.0608 BFGS: 257 17:26:22 -852.425951 16.4166 BFGS: 258 17:26:22 -853.981287 15.7635 BFGS: 259 17:26:22 -855.508734 15.1774 BFGS: 260 17:26:23 -856.997562 14.6072 BFGS: 261 17:26:24 -858.451929 14.0785 BFGS: 262 17:26:24 -859.876371 13.5775 BFGS: 263 17:26:25 -861.271905 13.0969 BFGS: 264 17:26:25 -862.644709 12.6348 BFGS: 265 17:26:25 -863.995298 12.1927 BFGS: 266 17:26:26 -865.329931 11.7618 BFGS: 267 17:26:26 -866.647641 11.3419 BFGS: 268 17:26:27 -867.953289 10.9278 BFGS: 269 17:26:27 -869.243320 10.5164 BFGS: 270 17:26:28 -870.514797 10.1008 BFGS: 271 17:26:28 -871.755045 9.6814 BFGS: 272 17:26:28 -873.016650 9.3006 BFGS: 273 17:26:29 -874.271701 8.9871 BFGS: 274 17:26:29 -875.545917 9.2190 BFGS: 275 17:26:29 -876.811698 9.4490 BFGS: 276 17:26:29 -878.086405 9.6813 BFGS: 277 17:26:29 -879.355130 9.9020 BFGS: 278 17:26:29 -880.625587 10.1121 BFGS: 279 17:26:30 -881.887452 10.2916 BFGS: 280 17:26:30 -883.146130 10.4365 BFGS: 281 17:26:30 -884.389940 10.5300 BFGS: 282 17:26:31 -885.619972 10.5668 BFGS: 283 17:26:31 -886.824785 10.5397 BFGS: 284 17:26:32 -888.003277 10.4548 BFGS: 285 17:26:32 -889.146805 10.3206 BFGS: 286 17:26:33 -890.258418 10.1563 BFGS: 287 17:26:33 -891.335389 9.9752 BFGS: 288 17:26:33 -892.384867 9.7936 BFGS: 289 17:26:33 -893.408536 9.6167 BFGS: 290 17:26:33 -894.412420 9.4517 BFGS: 291 17:26:34 -895.398537 9.3165 BFGS: 292 17:26:34 -896.372394 9.3388 BFGS: 293 17:26:34 -897.334561 9.3594 BFGS: 294 17:26:34 -898.290319 9.3791 BFGS: 295 17:26:35 -899.238979 9.3979 BFGS: 296 17:26:35 -900.184711 9.4163 BFGS: 297 17:26:36 -901.126996 9.4329 BFGS: 298 17:26:36 -902.068365 9.4517 BFGS: 299 17:26:37 -903.008253 9.4704 BFGS: 300 17:26:37 -903.947909 9.4903 BFGS: 301 17:26:38 -904.887790 9.5114 BFGS: 302 17:26:38 -905.828046 9.5337 BFGS: 303 17:26:38 -906.768208 9.5581 BFGS: 304 17:26:39 -907.708446 9.5829 BFGS: 305 17:26:39 -908.648482 9.6095 BFGS: 306 17:26:40 -909.587815 9.6378 BFGS: 307 17:26:40 -910.526113 9.6662 BFGS: 308 17:26:40 -911.464915 9.6978 BFGS: 309 17:26:41 -912.403281 9.7292 BFGS: 310 17:26:41 -913.343431 9.7645 BFGS: 311 17:26:41 -914.304745 9.8205 BFGS: 312 17:26:42 -915.245775 9.8543 BFGS: 313 17:26:42 -916.185614 9.8901 BFGS: 314 17:26:42 -917.124968 9.9272 BFGS: 315 17:26:43 -918.063023 9.9663 BFGS: 316 17:26:43 -919.000054 10.0095 BFGS: 317 17:26:44 -919.934695 10.1898 BFGS: 318 17:26:45 -920.868356 10.4836 BFGS: 319 17:26:45 -921.799309 10.7462 BFGS: 320 17:26:45 -922.727779 11.0254 BFGS: 321 17:26:45 -923.652508 11.2706 BFGS: 322 17:26:46 -924.574056 11.5304 BFGS: 323 17:26:47 -925.490844 11.7467 BFGS: 324 17:26:47 -926.403631 11.9836 BFGS: 325 17:26:48 -927.310903 12.1722 BFGS: 326 17:26:48 -928.214657 12.3840 BFGS: 327 17:26:49 -929.112540 12.5404 BFGS: 328 17:26:49 -930.005716 12.7259 BFGS: 329 17:26:50 -930.893277 12.8547 BFGS: 330 17:26:50 -931.776362 13.0117 BFGS: 331 17:26:51 -932.654002 13.1128 BFGS: 332 17:26:51 -933.527378 13.2435 BFGS: 333 17:26:52 -934.395997 13.3268 BFGS: 334 17:26:52 -935.261894 13.4287 BFGS: 335 17:26:53 -936.124080 13.4950 BFGS: 336 17:26:53 -936.983684 13.5767 BFGS: 337 17:26:53 -937.840353 13.6272 BFGS: 338 17:26:54 -938.695012 13.6900 BFGS: 339 17:26:54 -939.547594 13.7264 BFGS: 340 17:26:54 -940.398826 13.7715 BFGS: 341 17:26:54 -941.248945 13.7969 BFGS: 342 17:26:54 -942.098308 13.8265 BFGS: 343 17:26:54 -942.946950 13.8396 BFGS: 344 17:26:54 -943.795484 13.8541 BFGS: 345 17:26:54 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BFGS: 647 17:29:29 -1232.831173 52.2233 BFGS: 648 17:29:29 -1233.778322 52.2703 BFGS: 649 17:29:30 -1234.723892 52.3644 BFGS: 650 17:29:30 -1235.677919 52.3861 BFGS: 651 17:29:31 -1236.630003 52.4537 BFGS: 652 17:29:32 -1237.591224 52.4613 BFGS: 653 17:29:32 -1238.552500 52.5075 BFGS: 654 17:29:33 -1239.521654 52.4968 BFGS: 655 17:29:33 -1240.491890 52.5274 BFGS: 656 17:29:34 -1241.469668 52.4948 BFGS: 657 17:29:34 -1242.448853 52.5048 BFGS: 658 17:29:35 -1243.436551 52.4579 BFGS: 659 17:29:35 -1244.425606 52.4454 BFGS: 660 17:29:36 -1245.423002 52.3877 BFGS: 661 17:29:37 -1246.422689 52.3518 BFGS: 662 17:29:37 -1247.431004 52.2739 BFGS: 663 17:29:38 -1248.443399 52.2128 BFGS: 664 17:29:38 -1249.462988 52.1129 BFGS: 665 17:29:38 -1250.488633 52.0332 BFGS: 666 17:29:39 -1251.522064 51.8988 BFGS: 667 17:29:39 -1252.561549 51.8026 BFGS: 668 17:29:40 -1253.608451 51.6317 BFGS: 669 17:29:40 -1254.664738 51.5129 BFGS: 670 17:29:41 -1255.728118 51.2985 BFGS: 671 17:29:42 -1256.803088 51.1588 BFGS: 672 17:29:42 -1257.885032 50.8786 BFGS: 673 17:29:42 -1258.983395 50.7480 BFGS: 674 17:29:43 -1260.085558 50.3639 BFGS: 675 17:29:44 -1261.210440 50.2705 BFGS: 676 17:29:45 -1262.336469 49.7374 BFGS: 677 17:29:46 -1263.494198 49.7027 BFGS: 678 17:29:47 -1264.650777 49.0275 BFGS: 679 17:29:48 -1265.846921 48.9818 BFGS: 680 17:29:48 -1267.046716 48.2688 BFGS: 681 17:29:49 -1268.289166 48.0882 BFGS: 682 17:29:49 -1269.547881 47.4218 BFGS: 683 17:29:50 -1270.853527 47.0708 BFGS: 684 17:29:51 -1272.190895 46.4409 BFGS: 685 17:29:52 -1273.579317 45.9401 BFGS: 686 17:29:53 -1274.977148 45.3431 BFGS: 687 17:29:54 -1276.392254 44.7576 BFGS: 688 17:29:55 -1277.827331 44.1908 BFGS: 689 17:29:56 -1279.281973 43.5649 BFGS: 690 17:29:57 -1280.764183 43.0143 BFGS: 691 17:29:57 -1282.269199 42.3830 BFGS: 692 17:29:59 -1283.803418 41.8433 BFGS: 693 17:30:00 -1285.368337 41.2203 BFGS: 694 17:30:01 -1286.959308 40.6869 BFGS: 695 17:30:01 -1288.584928 40.0821 BFGS: 696 17:30:02 -1290.231126 39.7028 BFGS: 697 17:30:02 -1291.915637 39.5894 BFGS: 698 17:30:03 -1293.613641 39.4645 BFGS: 699 17:30:04 -1295.352263 39.3259 BFGS: 700 17:30:04 -1297.099019 39.1867 BFGS: 701 17:30:05 -1298.887847 39.0221 BFGS: 702 17:30:06 -1300.679096 38.8665 BFGS: 703 17:30:07 -1302.512666 38.6789 BFGS: 704 17:30:07 -1304.349863 38.5046 BFGS: 705 17:30:08 -1306.227580 38.2964 BFGS: 706 17:30:09 -1308.113955 38.0940 BFGS: 707 17:30:09 -1310.038674 37.8604 BFGS: 708 17:30:10 -1311.975690 37.6321 BFGS: 709 17:30:10 -1313.951360 37.3723 BFGS: 710 17:30:11 -1315.941720 37.1174 BFGS: 711 17:30:12 -1317.976854 36.8268 BFGS: 712 17:30:13 -1320.026452 36.5391 BFGS: 713 17:30:13 -1322.128135 36.2099 BFGS: 714 17:30:14 -1324.238117 35.8904 BFGS: 715 17:30:14 -1326.412570 35.5239 BFGS: 716 17:30:16 -1328.592863 35.1662 BFGS: 717 17:30:17 -1330.842979 34.7678 BFGS: 718 17:30:17 -1333.108734 34.3619 BFGS: 719 17:30:18 -1335.443869 33.9306 BFGS: 720 17:30:19 -1337.821934 33.4633 BFGS: 721 17:30:20 -1340.258587 32.9994 BFGS: 722 17:30:20 -1342.768197 33.0054 BFGS: 723 17:30:21 -1345.324340 33.0513 BFGS: 724 17:30:21 -1347.984889 33.0497 BFGS: 725 17:30:22 -1350.674950 32.9767 BFGS: 726 17:30:23 -1353.510701 32.8863 BFGS: 727 17:30:23 -1356.339580 32.6952 BFGS: 728 17:30:24 -1359.346789 32.5170 BFGS: 729 17:30:24 -1362.345314 32.2175 BFGS: 730 17:30:25 -1365.513236 31.9206 BFGS: 731 17:30:26 -1368.705095 31.5376 BFGS: 732 17:30:26 -1372.022735 31.1265 BFGS: 733 17:30:27 -1375.385053 30.6779 BFGS: 734 17:30:28 -1378.806582 30.1709 BFGS: 735 17:30:29 -1382.277758 29.6793 BFGS: 736 17:30:29 -1385.748763 29.1101 BFGS: 737 17:30:30 -1389.246695 28.5932 BFGS: 738 17:30:30 -1392.706599 28.0000 BFGS: 739 17:30:31 -1396.159644 27.4657 BFGS: 740 17:30:32 -1399.554644 26.8886 BFGS: 741 17:30:33 -1402.916839 26.3325 BFGS: 742 17:30:33 -1406.216815 25.7910 BFGS: 743 17:30:34 -1409.469195 25.2275 BFGS: 744 17:30:35 -1412.653940 24.7217 BFGS: 745 17:30:35 -1415.791868 24.1667 BFGS: 746 17:30:36 -1418.859491 23.6915 BFGS: 747 17:30:37 -1421.892262 23.1640 BFGS: 748 17:30:38 -1424.852269 22.7120 BFGS: 749 17:30:38 -1427.785390 22.2215 BFGS: 750 17:30:39 -1430.647619 21.7970 BFGS: 751 17:30:40 -1433.484402 21.3548 BFGS: 752 17:30:40 -1436.258675 20.9683 BFGS: 753 17:30:41 -1438.998159 20.5836 BFGS: 754 17:30:41 -1441.675144 20.2513 BFGS: 755 17:30:41 -1444.319314 19.9324 BFGS: 756 17:30:42 -1446.903936 19.6638 BFGS: 757 17:30:43 -1449.450354 19.6301 BFGS: 758 17:30:43 -1451.939797 20.1520 BFGS: 759 17:30:44 -1454.390051 20.6125 BFGS: 760 17:30:45 -1456.793837 21.0246 BFGS: 761 17:30:46 -1459.159705 21.3835 BFGS: 762 17:30:46 -1461.487564 21.7000 BFGS: 763 17:30:47 -1463.784220 21.9720 BFGS: 764 17:30:48 -1466.054142 22.2108 BFGS: 765 17:30:48 -1468.301627 22.4146 BFGS: 766 17:30:49 -1470.530395 22.5929 BFGS: 767 17:30:49 -1472.742005 22.7445 BFGS: 768 17:30:50 -1474.941733 22.8749 BFGS: 769 17:30:50 -1477.126758 22.9870 BFGS: 770 17:30:51 -1479.306201 23.0838 BFGS: 771 17:30:52 -1481.477841 23.1652 BFGS: 772 17:30:52 -1483.643365 23.2341 BFGS: 773 17:30:52 -1485.807117 23.2907 BFGS: 774 17:30:53 -1487.968573 23.3356 BFGS: 775 17:30:54 -1490.124402 23.3691 BFGS: 776 17:30:54 -1492.278821 23.3911 BFGS: 777 17:30:55 -1494.428406 23.4033 BFGS: 778 17:30:56 -1496.576444 23.4043 BFGS: 779 17:30:56 -1498.720601 23.3932 BFGS: 780 17:30:57 -1500.859402 23.3721 BFGS: 781 17:30:57 -1502.994176 23.3403 BFGS: 782 17:30:57 -1505.123137 23.6393 BFGS: 783 17:30:58 -1507.245992 23.9317 BFGS: 784 17:30:58 -1509.364616 24.2128 BFGS: 785 17:30:59 -1511.468613 24.4869 BFGS: 786 17:30:59 -1513.572196 24.7480 BFGS: 787 17:30:59 -1515.668855 24.9980 BFGS: 788 17:31:00 -1517.759520 25.2371 BFGS: 789 17:31:00 -1519.843733 25.4686 BFGS: 790 17:31:00 -1521.926372 25.6860 BFGS: 791 17:31:01 -1524.002972 25.8940 BFGS: 792 17:31:01 -1526.080197 26.0900 BFGS: 793 17:31:02 -1528.148694 26.2796 BFGS: 794 17:31:02 -1530.216715 26.4603 BFGS: 795 17:31:03 -1532.279150 26.6322 BFGS: 796 17:31:04 -1534.346976 26.7931 BFGS: 797 17:31:04 -1536.405942 26.9466 BFGS: 798 17:31:05 -1538.473325 27.0889 BFGS: 799 17:31:05 -1540.531863 27.2244 BFGS: 800 17:31:05 -1542.602452 27.3485 BFGS: 801 17:31:06 -1544.658796 27.4717 BFGS: 802 17:31:06 -1546.733582 27.5762 BFGS: 803 17:31:07 -1548.790520 27.6841 BFGS: 804 17:31:07 -1550.869293 27.7714 BFGS: 805 17:31:08 -1552.924914 27.8640 BFGS: 806 17:31:08 -1555.006168 27.9341 BFGS: 807 17:31:09 -1557.058628 28.0122 BFGS: 808 17:31:10 -1559.139378 28.0664 BFGS: 809 17:31:10 -1561.191114 28.1296 BFGS: 810 17:31:11 -1563.269009 28.1672 BFGS: 811 17:31:11 -1565.325461 28.2108 BFGS: 812 17:31:12 -1567.398625 28.2320 BFGS: 813 17:31:13 -1569.454628 28.2549 BFGS: 814 17:31:14 -1571.524217 28.2599 BFGS: 815 17:31:14 -1573.579950 28.2639 BFGS: 816 17:31:15 -1575.645242 28.2510 BFGS: 817 17:31:16 -1577.699254 28.2339 BFGS: 818 17:31:17 -1579.761140 28.1999 BFGS: 819 17:31:18 -1581.809902 28.1645 BFGS: 820 17:31:18 -1583.866147 28.1090 BFGS: 821 17:31:19 -1585.913545 28.0484 BFGS: 822 17:31:19 -1587.963811 27.9703 BFGS: 823 17:31:20 -1590.005390 27.8868 BFGS: 824 17:31:21 -1592.045936 27.7865 BFGS: 825 17:31:21 -1594.081295 27.6756 BFGS: 826 17:31:22 -1596.112573 27.5523 BFGS: 827 17:31:22 -1598.136108 27.4181 BFGS: 828 17:31:22 -1600.153516 27.2693 BFGS: 829 17:31:23 -1602.163395 27.1069 BFGS: 830 17:31:23 -1604.166528 26.9304 BFGS: 831 17:31:24 -1606.159412 26.7400 BFGS: 832 17:31:24 -1608.139527 26.5382 BFGS: 833 17:31:24 -1610.109862 26.3208 BFGS: 834 17:31:25 -1612.067260 26.0897 BFGS: 835 17:31:25 -1614.007050 25.8494 BFGS: 836 17:31:25 -1615.934923 25.5931 BFGS: 837 17:31:26 -1617.844027 25.3276 BFGS: 838 17:31:26 -1619.732689 25.0512 BFGS: 839 17:31:27 -1621.603153 24.8730 BFGS: 840 17:31:27 -1623.454802 24.9114 BFGS: 841 17:31:27 -1625.282658 24.9444 BFGS: 842 17:31:28 -1627.089072 24.9705 BFGS: 843 17:31:28 -1628.872956 24.9863 BFGS: 844 17:31:29 -1630.635167 24.9978 BFGS: 845 17:31:30 -1632.374866 24.9982 BFGS: 846 17:31:30 -1634.090021 24.9958 BFGS: 847 17:31:31 -1635.781161 24.9842 BFGS: 848 17:31:31 -1637.452205 24.9761 BFGS: 849 17:31:32 -1639.099445 24.9520 BFGS: 850 17:31:32 -1640.731897 24.9378 BFGS: 851 17:31:33 -1642.338434 24.9022 BFGS: 852 17:31:33 -1643.932136 24.8879 BFGS: 853 17:31:34 -1645.503963 24.8431 BFGS: 854 17:31:35 -1647.063823 24.8237 BFGS: 855 17:31:35 -1648.605830 24.7764 BFGS: 856 17:31:36 -1650.135017 24.7473 BFGS: 857 17:31:37 -1651.653626 24.7086 BFGS: 858 17:31:38 -1653.157657 24.6740 BFGS: 859 17:31:39 -1654.651135 24.6341 BFGS: 860 17:31:39 -1656.138880 24.5968 BFGS: 861 17:31:40 -1657.617056 24.5592 BFGS: 862 17:31:40 -1659.094941 24.5185 BFGS: 863 17:31:40 -1660.562028 24.4793 BFGS: 864 17:31:41 -1662.034119 24.4372 BFGS: 865 17:31:42 -1663.489655 24.4006 BFGS: 866 17:31:42 -1664.959616 24.3555 BFGS: 867 17:31:43 -1666.409786 24.3169 BFGS: 868 17:31:43 -1667.883278 24.2649 BFGS: 869 17:31:44 -1669.329811 24.2218 BFGS: 870 17:31:44 -1670.801279 24.1674 BFGS: 871 17:31:45 -1672.250444 24.1224 BFGS: 872 17:31:45 -1673.721737 24.0646 BFGS: 873 17:31:46 -1675.177197 24.0103 BFGS: 874 17:31:46 -1676.647028 23.9456 BFGS: 875 17:31:47 -1678.107070 23.8815 BFGS: 876 17:31:48 -1679.575440 23.8102 BFGS: 877 17:31:48 -1681.036941 23.7354 BFGS: 878 17:31:49 -1682.498170 23.6516 BFGS: 879 17:31:49 -1683.951650 23.5658 BFGS: 880 17:31:50 -1685.401588 23.4722 BFGS: 881 17:31:50 -1686.838852 23.5183 BFGS: 882 17:31:51 -1688.268462 23.8553 BFGS: 883 17:31:51 -1689.681121 24.1586 BFGS: 884 17:31:52 -1691.081958 24.4684 BFGS: 885 17:31:52 -1692.461379 24.7420 BFGS: 886 17:31:53 -1693.823865 25.0207 BFGS: 887 17:31:53 -1695.163226 25.2587 BFGS: 888 17:31:54 -1696.483745 25.5012 BFGS: 889 17:31:55 -1697.782119 25.7014 BFGS: 890 17:31:56 -1699.057664 25.9091 BFGS: 891 17:31:56 -1700.315875 26.0727 BFGS: 892 17:31:57 -1701.543293 26.2516 BFGS: 893 17:31:58 -1702.762901 26.3822 BFGS: 894 17:31:59 -1703.953086 26.5261 BFGS: 895 17:31:59 -1705.140496 26.6411 BFGS: 896 17:32:00 -1706.297216 26.7482 BFGS: 897 17:32:00 -1707.460837 26.8569 BFGS: 898 17:32:01 -1708.590284 26.9273 BFGS: 899 17:32:02 -1709.731415 27.0337 BFGS: 900 17:32:02 -1710.842587 27.0761 BFGS: 901 17:32:03 -1711.965418 27.1806 BFGS: 902 17:32:04 -1713.062554 27.1962 BFGS: 903 17:32:04 -1714.170780 27.3082 BFGS: 904 17:32:05 -1715.258853 27.2932 BFGS: 905 17:32:05 -1716.358852 27.4183 BFGS: 906 17:32:06 -1717.439459 27.3744 BFGS: 907 17:32:07 -1718.531653 27.5131 BFGS: 908 17:32:08 -1719.607161 27.4576 BFGS: 909 17:32:08 -1720.691961 27.5904 BFGS: 910 17:32:09 -1721.766182 27.5474 BFGS: 911 17:32:09 -1722.845566 27.6575 BFGS: 912 17:32:10 -1723.919316 27.6398 BFGS: 913 17:32:10 -1724.992398 27.7259 BFGS: 914 17:32:11 -1726.066922 27.7231 BFGS: 915 17:32:11 -1727.139759 27.8034 BFGS: 916 17:32:12 -1728.213132 27.8131 BFGS: 917 17:32:13 -1729.281970 27.8862 BFGS: 918 17:32:13 -1730.355399 27.9061 BFGS: 919 17:32:13 -1731.424244 27.9772 BFGS: 920 17:32:14 -1732.497880 28.0061 BFGS: 921 17:32:15 -1733.567105 28.0781 BFGS: 922 17:32:15 -1734.640716 28.1147 BFGS: 923 17:32:16 -1735.708421 28.1890 BFGS: 924 17:32:16 -1736.782291 28.2331 BFGS: 925 17:32:17 -1737.851615 28.3099 BFGS: 926 17:32:17 -1738.925526 28.3604 BFGS: 927 17:32:18 -1739.993538 28.4387 BFGS: 928 17:32:18 -1741.067023 28.4955 BFGS: 929 17:32:19 -1742.137236 28.5695 BFGS: 930 17:32:19 -1743.210226 28.6325 BFGS: 931 17:32:20 -1744.282850 28.6952 BFGS: 932 17:32:21 -1745.357563 28.7548 BFGS: 933 17:32:21 -1746.432899 28.8177 BFGS: 934 17:32:22 -1747.508548 28.8775 BFGS: 935 17:32:22 -1748.583320 28.9393 BFGS: 936 17:32:22 -1749.658731 28.9983 BFGS: 937 17:32:23 -1750.734341 29.0621 BFGS: 938 17:32:23 -1751.809994 29.1216 BFGS: 939 17:32:23 -1752.885686 29.1792 BFGS: 940 17:32:24 -1753.962314 29.2290 BFGS: 941 17:32:24 -1755.037915 29.2889 BFGS: 942 17:32:24 -1756.114471 29.3353 BFGS: 943 17:32:25 -1757.188839 29.3851 BFGS: 944 17:32:26 -1758.264946 29.4277 BFGS: 945 17:32:26 -1759.338522 29.4712 BFGS: 946 17:32:27 -1760.414135 29.5069 BFGS: 947 17:32:28 -1761.485605 29.5442 BFGS: 948 17:32:28 -1762.557044 29.5728 BFGS: 949 17:32:29 -1763.626361 29.6027 BFGS: 950 17:32:29 -1764.698367 29.6238 BFGS: 951 17:32:30 -1765.766731 29.6435 BFGS: 952 17:32:31 -1766.836661 29.6533 BFGS: 953 17:32:31 -1767.902896 29.6609 BFGS: 954 17:32:32 -1768.970899 29.6603 BFGS: 955 17:32:32 -1770.034199 29.6557 BFGS: 956 17:32:33 -1771.100762 29.6489 BFGS: 957 17:32:33 -1772.163635 29.6197 BFGS: 958 17:32:34 -1773.227933 29.6109 BFGS: 959 17:32:34 -1774.287207 29.5515 BFGS: 960 17:32:35 -1775.350682 29.5443 BFGS: 961 17:32:35 -1776.413178 29.4526 BFGS: 962 17:32:35 -1777.471528 29.4409 BFGS: 963 17:32:36 -1778.536497 29.3226 BFGS: 964 17:32:37 -1779.592400 29.2975 BFGS: 965 17:32:37 -1780.661949 29.1581 BFGS: 966 17:32:38 -1781.713690 29.1156 BFGS: 967 17:32:38 -1782.786663 29.1873 BFGS: 968 17:32:38 -1783.837169 29.2356 BFGS: 969 17:32:39 -1784.912430 29.3728 BFGS: 970 17:32:40 -1785.969131 29.4048 BFGS: 971 17:32:41 -1787.047968 29.5145 BFGS: 972 17:32:41 -1788.114215 29.5372 BFGS: 973 17:32:42 -1789.196623 29.6105 BFGS: 974 17:32:42 -1790.271712 29.6248 BFGS: 975 17:32:43 -1791.359499 29.6606 BFGS: 976 17:32:43 -1792.445257 29.6661 BFGS: 977 17:32:44 -1793.540824 29.6639 BFGS: 978 17:32:44 -1794.640820 29.6547 BFGS: 979 17:32:45 -1795.747587 29.6165 BFGS: 980 17:32:46 -1796.850779 29.5869 BFGS: 981 17:32:46 -1797.965965 29.5147 BFGS: 982 17:32:47 -1799.091819 29.4675 BFGS: 983 17:32:47 -1800.220266 29.3512 BFGS: 984 17:32:48 -1801.366723 29.2840 BFGS: 985 17:32:48 -1802.510233 29.1285 BFGS: 986 17:32:49 -1803.675122 29.0363 BFGS: 987 17:32:49 -1804.832663 28.8424 BFGS: 988 17:32:50 -1806.014741 28.7172 BFGS: 989 17:32:50 -1807.190144 28.4917 BFGS: 990 17:32:50 -1808.388068 28.3262 BFGS: 991 17:32:51 -1809.578527 28.0691 BFGS: 992 17:32:52 -1810.787708 27.8607 BFGS: 993 17:32:52 -1811.992277 27.5722 BFGS: 994 17:32:53 -1813.215944 27.3203 BFGS: 995 17:32:53 -1814.433472 26.9994 BFGS: 996 17:32:54 -1815.666272 26.7035 BFGS: 997 17:32:55 -1816.894777 26.3500 BFGS: 998 17:32:56 -1818.137062 26.0123 BFGS: 999 17:32:57 -1819.379493 25.6289 BFGS: 1000 17:32:57 -1820.636029 25.2524 BFGS: 1001 17:32:58 -1821.890689 25.2049 BFGS: 1002 17:32:59 -1823.161367 25.2969 BFGS: 1003 17:32:59 -1824.435544 25.3696 BFGS: 1004 17:33:00 -1825.734122 25.4657 BFGS: 1005 17:33:01 -1827.037309 25.5434 BFGS: 1006 17:33:01 -1828.373601 25.6374 BFGS: 1007 17:33:02 -1829.724531 25.7086 BFGS: 1008 17:33:03 -1831.112705 25.7979 BFGS: 1009 17:33:04 -1832.532101 25.9450 BFGS: 1010 17:33:04 -1834.006372 26.1720 BFGS: 1011 17:33:05 -1835.523741 26.3808 BFGS: 1012 17:33:05 -1837.113005 26.5885 BFGS: 1013 17:33:06 -1838.769621 26.7807 BFGS: 1014 17:33:07 -1840.532318 26.9651 BFGS: 1015 17:33:07 -1842.370247 27.1259 BFGS: 1016 17:33:08 -1844.249907 27.2595 BFGS: 1017 17:33:08 -1846.220849 27.3646 BFGS: 1018 17:33:09 -1848.244481 27.4304 BFGS: 1019 17:33:10 -1850.387139 27.4574 BFGS: 1020 17:33:10 -1852.586421 27.4331 BFGS: 1021 17:33:11 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17.7095 BFGS: 1046 17:33:28 -1901.536009 17.2818 BFGS: 1047 17:33:29 -1902.481612 17.2406 BFGS: 1048 17:33:30 -1903.419611 17.2807 BFGS: 1049 17:33:31 -1904.352473 17.4737 BFGS: 1050 17:33:31 -1905.285509 17.6858 BFGS: 1051 17:33:32 -1906.220106 17.8834 BFGS: 1052 17:33:33 -1907.159238 18.0882 BFGS: 1053 17:33:33 -1908.102897 18.2771 BFGS: 1054 17:33:34 -1909.052315 18.4621 BFGS: 1055 17:33:35 -1910.007923 18.6347 BFGS: 1056 17:33:35 -1910.969042 18.7933 BFGS: 1057 17:33:36 -1911.935574 18.9376 BFGS: 1058 17:33:37 -1912.906942 19.0661 BFGS: 1059 17:33:37 -1913.882005 19.1751 BFGS: 1060 17:33:37 -1914.860022 19.2683 BFGS: 1061 17:33:38 -1915.839821 19.3402 BFGS: 1062 17:33:38 -1916.820637 19.3910 BFGS: 1063 17:33:39 -1917.800440 19.4225 BFGS: 1064 17:33:39 -1918.779596 19.4319 BFGS: 1065 17:33:40 -1919.757818 19.4243 BFGS: 1066 17:33:41 -1920.733808 19.3939 BFGS: 1067 17:33:41 -1921.706895 19.3433 BFGS: 1068 17:33:41 -1922.675589 19.2737 BFGS: 1069 17:33:42 -1923.640096 19.1859 BFGS: 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15.0857 BFGS: 1119 17:34:06 -1964.326492 14.9322 BFGS: 1120 17:34:06 -1965.104772 14.7789 BFGS: 1121 17:34:06 -1965.883555 14.6186 BFGS: 1122 17:34:06 -1966.666656 14.4578 BFGS: 1123 17:34:07 -1967.453744 14.2935 BFGS: 1124 17:34:07 -1968.244218 14.1302 BFGS: 1125 17:34:07 -1969.040508 13.9646 BFGS: 1126 17:34:07 -1969.842530 13.7994 BFGS: 1127 17:34:07 -1970.650568 13.6349 BFGS: 1128 17:34:07 -1971.465103 13.4732 BFGS: 1129 17:34:07 -1972.286213 13.4699 BFGS: 1130 17:34:07 -1973.114614 13.5593 BFGS: 1131 17:34:08 -1973.950025 13.6455 BFGS: 1132 17:34:08 -1974.792489 13.7282 BFGS: 1133 17:34:08 -1975.642784 13.8080 BFGS: 1134 17:34:08 -1976.499928 13.8846 BFGS: 1135 17:34:08 -1977.364818 13.9587 BFGS: 1136 17:34:08 -1978.237258 14.0295 BFGS: 1137 17:34:09 -1979.115862 14.0987 BFGS: 1138 17:34:09 -1980.000973 14.1636 BFGS: 1139 17:34:10 -1980.895100 14.2283 BFGS: 1140 17:34:11 -1981.793096 14.2884 BFGS: 1141 17:34:11 -1982.700762 14.3453 BFGS: 1142 17:34:12 -1983.613719 14.4008 BFGS: 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-2131.302956 16.0161 BFGS: 1387 17:36:38 -2131.893119 15.9486 BFGS: 1388 17:36:38 -2132.464577 15.8839 BFGS: 1389 17:36:39 -2133.026215 15.8166 BFGS: 1390 17:36:39 -2133.575275 15.7493 BFGS: 1391 17:36:39 -2134.116079 15.6820 BFGS: 1392 17:36:40 -2134.647624 15.6114 BFGS: 1393 17:36:40 -2135.171467 15.5431 BFGS: 1394 17:36:41 -2135.688970 15.4679 BFGS: 1395 17:36:42 -2136.199498 15.3963 BFGS: 1396 17:36:42 -2136.704653 15.3155 BFGS: 1397 17:36:43 -2137.204990 15.2383 BFGS: 1398 17:36:44 -2137.700734 15.1504 BFGS: 1399 17:36:44 -2138.190919 15.0636 BFGS: 1400 17:36:45 -2138.676880 14.9699 BFGS: 1401 17:36:45 -2139.159031 14.8759 BFGS: 1402 17:36:46 -2139.638213 14.7734 BFGS: 1403 17:36:47 -2140.112809 14.6689 BFGS: 1404 17:36:47 -2140.584423 14.5523 BFGS: 1405 17:36:48 -2141.051613 14.4368 BFGS: 1406 17:36:49 -2141.515658 14.3069 BFGS: 1407 17:36:50 -2141.974923 14.1786 BFGS: 1408 17:36:50 -2142.430462 14.0345 BFGS: 1409 17:36:51 -2142.880319 13.8931 BFGS: 1410 17:36:51 -2143.327773 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-2160.807234 12.9823 BFGS: 1460 17:37:25 -2161.075413 12.8862 BFGS: 1461 17:37:26 -2161.336353 12.8068 BFGS: 1462 17:37:26 -2161.594630 12.7347 BFGS: 1463 17:37:27 -2161.851288 12.6715 BFGS: 1464 17:37:28 -2162.108328 12.6793 BFGS: 1465 17:37:28 -2162.365599 12.8360 BFGS: 1466 17:37:29 -2162.624661 12.9893 BFGS: 1467 17:37:29 -2162.884980 13.1361 BFGS: 1468 17:37:30 -2163.146989 13.2783 BFGS: 1469 17:37:31 -2163.411196 13.4135 BFGS: 1470 17:37:31 -2163.677494 13.5424 BFGS: 1471 17:37:32 -2163.945859 13.6642 BFGS: 1472 17:37:33 -2164.216351 13.7785 BFGS: 1473 17:37:33 -2164.488729 13.8856 BFGS: 1474 17:37:34 -2164.763094 13.9836 BFGS: 1475 17:37:35 -2165.039642 14.0735 BFGS: 1476 17:37:35 -2165.318601 14.1530 BFGS: 1477 17:37:36 -2165.598463 14.2235 BFGS: 1478 17:37:36 -2165.880885 14.2819 BFGS: 1479 17:37:37 -2166.165638 14.3290 BFGS: 1480 17:37:38 -2166.453149 14.3618 BFGS: 1481 17:37:39 -2166.744063 14.3800 BFGS: 1482 17:37:40 -2167.039670 14.3806 BFGS: 1483 17:37:40 -2167.340316 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BFGS: 1658 17:39:32 -2206.956389 2.1463 BFGS: 1659 17:39:33 -2206.956393 2.1466 BFGS: 1660 17:39:34 -2206.956404 2.1472 BFGS: 1661 17:39:34 -2206.956431 2.1489 BFGS: 1662 17:39:35 -2206.956500 2.1523 BFGS: 1663 17:39:35 -2206.956671 2.1594 BFGS: 1664 17:39:36 -2206.957080 2.1727 BFGS: 1665 17:39:37 -2206.957910 2.1956 BFGS: 1666 17:39:38 -2206.959084 2.2194 BFGS: 1667 17:39:38 -2206.960114 2.2295 BFGS: 1668 17:39:39 -2206.960421 2.2214 BFGS: 1669 17:39:39 -2206.960456 2.2136 BFGS: 1670 17:39:40 -2206.960458 2.2119 BFGS: 1671 17:39:40 -2206.960459 2.2109 BFGS: 1672 17:39:41 -2206.960460 2.2097 BFGS: 1673 17:39:41 -2206.960460 2.2095 BFGS: 1674 17:39:42 -2206.960460 2.2094 BFGS: 1675 17:39:43 -2206.960460 2.2094 BFGS: 1676 17:39:44 -2206.960460 2.2095 BFGS: 1677 17:39:44 -2206.960460 2.2096 BFGS: 1678 17:39:45 -2206.960460 2.2097 BFGS: 1679 17:39:46 -2206.960460 2.2098 BFGS: 1680 17:39:46 -2206.960461 2.2100 BFGS: 1681 17:39:46 -2206.960463 2.2102 BFGS: 1682 17:39:47 -2206.960468 2.2105 BFGS: 1683 17:39:48 -2206.960482 2.2109 BFGS: 1684 17:39:48 -2206.960516 2.2113 BFGS: 1685 17:39:49 -2206.960606 2.2116 BFGS: 1686 17:39:50 -2206.960841 2.2116 BFGS: 1687 17:39:51 -2206.961393 2.2102 BFGS: 1688 17:39:51 -2206.963086 2.2030 BFGS: 1689 17:39:52 -2206.967250 2.1843 BFGS: 1690 17:39:53 -2206.978035 2.1370 BFGS: 1691 17:39:54 -2207.005487 2.0168 BFGS: 1692 17:39:54 -2207.069741 1.7971 BFGS: 1693 17:39:54 -2207.198333 1.6271 BFGS: 1694 17:39:55 -2207.376509 1.4235 BFGS: 1695 17:39:56 -2207.515510 1.2763 BFGS: 1696 17:39:56 -2207.561659 1.2000 BFGS: 1697 17:39:57 -2207.566285 1.1276 BFGS: 1698 17:39:57 -2207.567120 1.1045 BFGS: 1699 17:39:58 -2207.567702 1.0900 BFGS: 1700 17:39:58 -2207.567845 1.0936 BFGS: 1701 17:39:59 -2207.568345 1.1049 BFGS: 1702 17:39:59 -2207.568935 1.1150 BFGS: 1703 17:39:59 -2207.570968 1.1324 BFGS: 1704 17:39:59 -2207.575345 1.1521 BFGS: 1705 17:40:00 -2207.587045 1.1744 BFGS: 1706 17:40:00 -2207.614600 1.1924 BFGS: 1707 17:40:01 -2207.675692 1.4294 BFGS: 1708 17:40:02 -2207.778546 1.4482 BFGS: 1709 17:40:02 -2207.888745 1.0049 BFGS: 1710 17:40:03 -2207.943761 0.3639 BFGS: 1711 17:40:04 -2207.952265 0.2157 BFGS: 1712 17:40:05 -2207.952728 0.2123 BFGS: 1713 17:40:05 -2207.952753 0.2155 BFGS: 1714 17:40:06 -2207.952762 0.2169 BFGS: 1715 17:40:06 -2207.952768 0.2191 BFGS: 1716 17:40:07 -2207.952770 0.2195 BFGS: 1717 17:40:07 -2207.952771 0.2199 BFGS: 1718 17:40:08 -2207.952771 0.2197 BFGS: 1719 17:40:08 -2207.952772 0.2192 BFGS: 1720 17:40:09 -2207.952772 0.2188 BFGS: 1721 17:40:10 -2207.952774 0.2179 BFGS: 1722 17:40:10 -2207.952778 0.2166 BFGS: 1723 17:40:11 -2207.952787 0.2146 BFGS: 1724 17:40:11 -2207.952810 0.2112 BFGS: 1725 17:40:12 -2207.952869 0.2057 BFGS: 1726 17:40:12 -2207.953018 0.1962 BFGS: 1727 17:40:13 -2207.953394 0.1833 BFGS: 1728 17:40:13 -2207.954303 0.1848 BFGS: 1729 17:40:14 -2207.956299 0.2077 BFGS: 1730 17:40:14 -2207.959761 0.2111 BFGS: 1731 17:40:15 -2207.963461 0.1502 BFGS: 1732 17:40:16 -2207.965263 0.0583 BFGS: 1733 17:40:16 -2207.965589 0.0247 BFGS: 1734 17:40:17 -2207.965608 0.0204 BFGS: 1735 17:40:17 -2207.965608 0.0198 BFGS: 1736 17:40:18 -2207.965609 0.0195 BFGS: 1737 17:40:18 -2207.965609 0.0194 BFGS: 1738 17:40:18 -2207.965609 0.0194 BFGS: 1739 17:40:19 -2207.965609 0.0194 BFGS: 1740 17:40:19 -2207.965609 0.0194 BFGS: 1741 17:40:20 -2207.965609 0.0194 BFGS: 1742 17:40:20 -2207.965609 0.0194 BFGS: 1743 17:40:20 -2207.965609 0.0194 BFGS: 1744 17:40:21 -2207.965609 0.0194 BFGS: 1745 17:40:21 -2207.965609 0.0194 BFGS: 1746 17:40:22 -2207.965609 0.0193 BFGS: 1747 17:40:22 -2207.965609 0.0193 BFGS: 1748 17:40:22 -2207.965609 0.0191 BFGS: 1749 17:40:23 -2207.965610 0.0189 BFGS: 1750 17:40:24 -2207.965612 0.0183 BFGS: 1751 17:40:24 -2207.965616 0.0178 BFGS: 1752 17:40:25 -2207.965625 0.0197 BFGS: 1753 17:40:25 -2207.965645 0.0210 BFGS: 1754 17:40:25 -2207.965674 0.0186 BFGS: 1755 17:40:26 -2207.965699 0.0116 BFGS: 1756 17:40:27 -2207.965707 0.0032 BFGS: 1757 17:40:27 -2207.965708 0.0003 BFGS: 1758 17:40:28 -2207.965708 0.0001 BFGS: 1759 17:40:28 -2207.965708 0.0000 BFGS: 1760 17:40:29 -2207.965708 0.0000 BFGS: 1761 17:40:30 -2207.965708 0.0000 BFGS: 1762 17:40:30 -2207.965708 0.0000 BFGS: 1763 17:40:31 -2207.965708 0.0000 BFGS: 1764 17:40:31 -2207.965708 0.0000 BFGS: 1765 17:40:32 -2207.965708 0.0000 BFGS: 1766 17:40:32 -2207.965708 0.0000 Minimization converged after 1766 steps. Maximum force component: 1.4185341057419396e-08 eV/Angstrom Maximum stress component: 5.885679875946835e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.58384321e-01 9.29991435e-03 1.56167481e-01] [5.41615679e-01 9.29991435e-03 8.43832519e-01] [9.58384321e-01 5.09299914e-01 1.56167481e-01] [4.16156794e-02 5.09299914e-01 8.43832519e-01] [1.72129648e-01 7.27676451e-02 7.15462970e-01] [8.27870352e-01 7.27676451e-02 2.84537030e-01] [6.72129648e-01 5.72767645e-01 7.15462970e-01] [3.27870352e-01 5.72767645e-01 2.84537030e-01] [7.99681387e-01 9.48650703e-01 5.08370166e-01] [2.00318613e-01 9.48650703e-01 4.91629834e-01] [2.99681387e-01 4.48650703e-01 5.08370166e-01] [7.00318613e-01 4.48650703e-01 4.91629834e-01] [7.23387393e-01 6.65484121e-01 4.55922894e-01] [2.76612607e-01 6.65484121e-01 5.44077106e-01] [2.23387393e-01 1.65484121e-01 4.55922894e-01] [7.76612607e-01 1.65484121e-01 5.44077106e-01] [5.70012090e-01 1.21476664e-01 5.81257400e-02] [4.29987910e-01 1.21476664e-01 9.41874260e-01] [7.00120900e-02 6.21476664e-01 5.81257400e-02] [9.29987910e-01 6.21476664e-01 9.41874260e-01] [4.32789903e-01 4.11464629e-01 6.15136413e-01] [5.67210097e-01 4.11464629e-01 3.84863587e-01] [9.32789903e-01 9.11464629e-01 6.15136413e-01] [6.72100974e-02 9.11464629e-01 3.84863587e-01] [3.83533761e-01 7.37752749e-01 3.01113641e-01] [6.16466239e-01 7.37752749e-01 6.98886359e-01] [8.83533761e-01 2.37752749e-01 3.01113641e-01] [1.16466239e-01 2.37752749e-01 6.98886359e-01] [6.52340983e-02 9.54873659e-01 7.26830687e-01] [9.34765902e-01 9.54873659e-01 2.73169313e-01] [5.65234098e-01 4.54873659e-01 7.26830687e-01] [4.34765902e-01 4.54873659e-01 2.73169313e-01] [7.91560023e-01 9.09119099e-01 1.94547405e-01] [2.08439977e-01 9.09119099e-01 8.05452595e-01] [2.91560023e-01 4.09119099e-01 1.94547405e-01] [7.08439977e-01 4.09119099e-01 8.05452595e-01] [4.28741629e-01 4.11418423e-01 9.51831809e-01] [5.71258371e-01 4.11418423e-01 4.81681905e-02] [9.28741629e-01 9.11418423e-01 9.51831809e-01] [7.12583713e-02 9.11418423e-01 4.81681905e-02] [6.45608114e-01 8.94205598e-01 7.32382149e-01] [3.54391886e-01 8.94205598e-01 2.67617851e-01] [1.45608114e-01 3.94205598e-01 7.32382149e-01] [8.54391886e-01 3.94205598e-01 2.67617851e-01] [7.15317677e-01 8.21953122e-01 4.53003318e-01] [2.84682323e-01 8.21953122e-01 5.46996682e-01] [2.15317677e-01 3.21953122e-01 4.53003318e-01] [7.84682323e-01 3.21953122e-01 5.46996682e-01] [0.00000000e+00 1.10881433e-01 9.09312199e-17] [5.00000000e-01 6.10881433e-01 1.08372665e-16] [1.00000000e+00 1.11313456e-01 5.00000000e-01] [5.00000000e-01 6.11313456e-01 5.00000000e-01] [6.25176802e-01 3.89795038e-02 4.19839287e-01] [3.74823198e-01 3.89795038e-02 5.80160713e-01] [1.25176802e-01 5.38979504e-01 4.19839287e-01] [8.74823198e-01 5.38979504e-01 5.80160713e-01] [4.23794767e-01 2.52347385e-01 2.85827830e-01] [5.76205233e-01 2.52347385e-01 7.14172170e-01] [9.23794767e-01 7.52347385e-01 2.85827830e-01] [7.62052332e-02 7.52347385e-01 7.14172170e-01] [7.36340249e-01 5.43534808e-01 1.10801412e-01] [2.63659751e-01 5.43534808e-01 8.89198588e-01] [2.36340249e-01 4.35348084e-02 1.10801412e-01] [7.63659751e-01 4.35348084e-02 8.89198588e-01] [5.80400680e-01 8.30931939e-01 1.74735613e-01] [4.19599320e-01 8.30931939e-01 8.25264387e-01] [8.04006796e-02 3.30931939e-01 1.74735613e-01] [9.19599320e-01 3.30931939e-01 8.25264387e-01] [3.00130665e-01 2.67579807e-01 8.25383461e-01] [6.99869335e-01 2.67579807e-01 1.74616539e-01] [8.00130665e-01 7.67579807e-01 8.25383461e-01] [1.99869335e-01 7.67579807e-01 1.74616539e-01]] cellpar = Cell([[7.6075288289889, -3.2661011586744346e-17, -2.655843397403353], [-1.0177245043072555e-17, 8.052389337684245, 5.934104948725608e-17], [1.992528093908272, 4.1099187399307455e-17, 3.402191278211106]]) forces = [[-1.06015422e-09 -6.36120649e-10 -4.23966620e-10] [ 1.06015422e-09 -6.36120649e-10 4.23966620e-10] [-1.06015422e-09 -6.36120649e-10 -4.23966620e-10] [ 1.06015422e-09 -6.36120649e-10 4.23966620e-10] [ 8.86654604e-10 -3.17580489e-09 6.44719242e-10] [-8.86654604e-10 -3.17580489e-09 -6.44719242e-10] [ 8.86654604e-10 -3.17580489e-09 6.44719242e-10] [-8.86654604e-10 -3.17580489e-09 -6.44719242e-10] [ 5.76850948e-09 -1.70554186e-09 -1.08083775e-09] [-5.76850948e-09 -1.70554186e-09 1.08083775e-09] [ 5.76850948e-09 -1.70554186e-09 -1.08083775e-09] [-5.76850948e-09 -1.70554186e-09 1.08083775e-09] [ 2.92836143e-10 -3.41132761e-09 -6.67376213e-09] [-2.92836143e-10 -3.41132761e-09 6.67376213e-09] [ 2.92836143e-10 -3.41132761e-09 -6.67376213e-09] [-2.92836143e-10 -3.41132761e-09 6.67376213e-09] [ 5.23882874e-09 -4.19298119e-09 2.31256007e-09] [-5.23882874e-09 -4.19298119e-09 -2.31256007e-09] [ 5.23882874e-09 -4.19298119e-09 2.31256007e-09] [-5.23882874e-09 -4.19298119e-09 -2.31256007e-09] [-3.45205923e-09 4.53988146e-09 -1.37376492e-09] [ 3.45205923e-09 4.53988146e-09 1.37376492e-09] [-3.45205923e-09 4.53988146e-09 -1.37376492e-09] [ 3.45205923e-09 4.53988146e-09 1.37376492e-09] [ 6.46762334e-09 -6.32827424e-09 1.41561961e-10] [-6.46762334e-09 -6.32827424e-09 -1.41561961e-10] [ 6.46762334e-09 -6.32827424e-09 1.41561961e-10] [-6.46762334e-09 -6.32827424e-09 -1.41561961e-10] [ 5.41153321e-10 -3.92389298e-09 -1.47363607e-09] [-5.41153321e-10 -3.92389298e-09 1.47363607e-09] [ 5.41153321e-10 -3.92389298e-09 -1.47363607e-09] [-5.41153321e-10 -3.92389298e-09 1.47363607e-09] [-1.22336111e-08 5.10219174e-10 -5.40324439e-09] [ 1.22336111e-08 5.10219174e-10 5.40324439e-09] [-1.22336111e-08 5.10219174e-10 -5.40324439e-09] [ 1.22336111e-08 5.10219174e-10 5.40324439e-09] [-7.04605677e-09 4.81826499e-09 1.41853411e-08] [ 7.04605677e-09 4.81826499e-09 -1.41853411e-08] [-7.04605677e-09 4.81826499e-09 1.41853411e-08] [ 7.04605677e-09 4.81826499e-09 -1.41853411e-08] [-1.44864856e-09 -7.10615098e-09 -6.73619671e-09] [ 1.44864856e-09 -7.10615098e-09 6.73619671e-09] [-1.44864856e-09 -7.10615098e-09 -6.73619671e-09] [ 1.44864856e-09 -7.10615098e-09 6.73619671e-09] [ 1.13973125e-08 4.66301644e-09 1.02356538e-08] [-1.13973125e-08 4.66301644e-09 -1.02356538e-08] [ 1.13973125e-08 4.66301644e-09 1.02356538e-08] [-1.13973125e-08 4.66301644e-09 -1.02356538e-08] [-2.93274296e-27 2.32043033e-09 1.71001135e-26] [-2.93274296e-27 2.32043033e-09 1.71001135e-26] [-1.66475001e-26 1.31717524e-08 9.70675385e-26] [-1.66475001e-26 1.31717524e-08 9.70675385e-26] [-1.34911366e-08 4.05969426e-09 7.74573542e-09] [ 1.34911366e-08 4.05969426e-09 -7.74573542e-09] [-1.34911366e-08 4.05969426e-09 7.74573542e-09] [ 1.34911366e-08 4.05969426e-09 -7.74573542e-09] [ 8.58037687e-09 -2.00294389e-09 1.28505252e-08] [-8.58037687e-09 -2.00294389e-09 -1.28505252e-08] [ 8.58037687e-09 -2.00294389e-09 1.28505252e-08] [-8.58037687e-09 -2.00294389e-09 -1.28505252e-08] [-4.09120512e-09 -7.77376398e-10 4.10208504e-09] [ 4.09120512e-09 -7.77376398e-10 -4.10208504e-09] [-4.09120512e-09 -7.77376398e-10 4.10208504e-09] [ 4.09120512e-09 -7.77376398e-10 -4.10208504e-09] [-9.17412179e-09 6.11524378e-09 4.73405103e-09] [ 9.17412179e-09 6.11524378e-09 -4.73405103e-09] [-9.17412179e-09 6.11524378e-09 4.73405103e-09] [ 9.17412179e-09 6.11524378e-09 -4.73405103e-09] [-1.42772608e-09 8.07979418e-10 -2.25841492e-09] [ 1.42772608e-09 8.07979418e-10 2.25841492e-09] [-1.42772608e-09 8.07979418e-10 -2.25841492e-09] [ 1.42772608e-09 8.07979418e-10 2.25841492e-09]] stress = [-5.88567988e-10 3.48423838e-10 3.91427616e-10 1.09500787e-28 1.03689397e-10 -1.21692863e-27] energy per atom = -30.666190383054882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0