element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 13:46:27 -84.465766 4.2171 BFGS: 1 13:46:27 -85.065147 1.7003 BFGS: 2 13:46:27 -85.242847 0.7665 BFGS: 3 13:46:27 -85.283421 0.6895 BFGS: 4 13:46:27 -85.391913 0.7437 BFGS: 5 13:46:27 -85.461785 0.9037 BFGS: 6 13:46:27 -85.517810 0.8362 BFGS: 7 13:46:27 -85.564141 0.6381 BFGS: 8 13:46:27 -85.600693 0.6092 BFGS: 9 13:46:27 -85.629610 0.4907 BFGS: 10 13:46:27 -85.654138 0.3386 BFGS: 11 13:46:27 -85.673160 0.3749 BFGS: 12 13:46:27 -85.691784 0.3229 BFGS: 13 13:46:27 -85.702630 0.2482 BFGS: 14 13:46:27 -85.715327 0.3057 BFGS: 15 13:46:27 -85.734645 0.5297 BFGS: 16 13:46:27 -85.754757 0.7085 BFGS: 17 13:46:27 -85.775919 0.9212 BFGS: 18 13:46:27 -85.797557 1.1846 BFGS: 19 13:46:27 -85.819580 1.4852 BFGS: 20 13:46:27 -85.843768 1.7950 BFGS: 21 13:46:27 -85.875445 2.0283 BFGS: 22 13:46:27 -85.920126 2.1127 BFGS: 23 13:46:27 -85.980246 2.0421 BFGS: 24 13:46:27 -86.050551 1.8766 BFGS: 25 13:46:27 -86.130958 1.6297 BFGS: 26 13:46:27 -86.210318 1.3289 BFGS: 27 13:46:27 -86.288511 1.1806 BFGS: 28 13:46:27 -86.356152 1.1688 BFGS: 29 13:46:27 -86.438697 0.9716 BFGS: 30 13:46:27 -86.495154 0.9895 BFGS: 31 13:46:27 -86.573101 0.7224 BFGS: 32 13:46:27 -86.625457 0.6837 BFGS: 33 13:46:27 -86.682875 0.6176 BFGS: 34 13:46:27 -86.728553 0.5546 BFGS: 35 13:46:27 -86.775328 0.6632 BFGS: 36 13:46:27 -86.816609 0.7274 BFGS: 37 13:46:27 -86.860786 0.7917 BFGS: 38 13:46:27 -86.901877 0.7757 BFGS: 39 13:46:27 -86.945719 0.7695 BFGS: 40 13:46:27 -86.987169 0.7026 BFGS: 41 13:46:27 -87.030589 0.6538 BFGS: 42 13:46:27 -87.070222 0.6713 BFGS: 43 13:46:27 -87.109966 0.6868 BFGS: 44 13:46:27 -87.145745 0.6757 BFGS: 45 13:46:27 -87.180450 0.6605 BFGS: 46 13:46:28 -87.211921 0.6310 BFGS: 47 13:46:28 -87.242730 0.5943 BFGS: 48 13:46:28 -87.270374 0.5530 BFGS: 49 13:46:28 -87.296831 0.5117 BFGS: 50 13:46:28 -87.321256 0.4697 BFGS: 51 13:46:28 -87.344673 0.4270 BFGS: 52 13:46:28 -87.366499 0.3845 BFGS: 53 13:46:28 -87.387388 0.3421 BFGS: 54 13:46:28 -87.406936 0.3084 BFGS: 55 13:46:28 -87.425557 0.3119 BFGS: 56 13:46:28 -87.442700 0.3036 BFGS: 57 13:46:28 -87.459010 0.2793 BFGS: 58 13:46:28 -87.473143 0.2749 BFGS: 59 13:46:28 -87.485923 0.2900 BFGS: 60 13:46:28 -87.496161 0.3227 BFGS: 61 13:46:28 -87.506106 0.3249 BFGS: 62 13:46:28 -87.514941 0.3487 BFGS: 63 13:46:28 -87.529191 0.3099 BFGS: 64 13:46:28 -87.542298 0.3146 BFGS: 65 13:46:28 -87.552843 0.2906 BFGS: 66 13:46:28 -87.562137 0.2296 BFGS: 67 13:46:28 -87.574254 0.1968 BFGS: 68 13:46:28 -87.584853 0.2487 BFGS: 69 13:46:28 -87.594192 0.2917 BFGS: 70 13:46:28 -87.602853 0.3169 BFGS: 71 13:46:28 -87.611586 0.3312 BFGS: 72 13:46:28 -87.619963 0.3466 BFGS: 73 13:46:28 -87.628194 0.3577 BFGS: 74 13:46:28 -87.636400 0.3677 BFGS: 75 13:46:28 -87.644639 0.3768 BFGS: 76 13:46:28 -87.652890 0.3878 BFGS: 77 13:46:28 -87.661027 0.3976 BFGS: 78 13:46:28 -87.669274 0.4028 BFGS: 79 13:46:28 -87.677552 0.4102 BFGS: 80 13:46:28 -87.685902 0.4160 BFGS: 81 13:46:28 -87.694293 0.4256 BFGS: 82 13:46:28 -87.702736 0.4337 BFGS: 83 13:46:28 -87.711242 0.4438 BFGS: 84 13:46:28 -87.719848 0.4528 BFGS: 85 13:46:28 -87.728523 0.4641 BFGS: 86 13:46:28 -87.737283 0.4739 BFGS: 87 13:46:28 -87.746081 0.4869 BFGS: 88 13:46:28 -87.755078 0.4969 BFGS: 89 13:46:28 -87.764416 0.5077 BFGS: 90 13:46:28 -87.774019 0.5382 BFGS: 91 13:46:28 -87.783727 0.5731 BFGS: 92 13:46:28 -87.793521 0.6034 BFGS: 93 13:46:28 -87.803466 0.6301 BFGS: 94 13:46:28 -87.813880 0.6470 BFGS: 95 13:46:28 -87.824686 0.6648 BFGS: 96 13:46:28 -87.835888 0.6710 BFGS: 97 13:46:28 -87.847398 0.6753 BFGS: 98 13:46:28 -87.858803 0.6648 BFGS: 99 13:46:28 -87.870904 0.6365 BFGS: 100 13:46:28 -87.883043 0.5976 BFGS: 101 13:46:28 -87.895605 0.5382 BFGS: 102 13:46:28 -87.907085 0.4887 BFGS: 103 13:46:28 -87.918071 0.4389 BFGS: 104 13:46:28 -87.927854 0.3922 BFGS: 105 13:46:28 -87.937923 0.3794 BFGS: 106 13:46:28 -87.947138 0.3835 BFGS: 107 13:46:28 -87.956311 0.3795 BFGS: 108 13:46:28 -87.965593 0.3766 BFGS: 109 13:46:28 -87.974907 0.3778 BFGS: 110 13:46:28 -87.984335 0.3740 BFGS: 111 13:46:28 -87.993813 0.3749 BFGS: 112 13:46:28 -88.003394 0.3739 BFGS: 113 13:46:28 -88.012949 0.3805 BFGS: 114 13:46:28 -88.023113 0.3874 BFGS: 115 13:46:28 -88.033933 0.3903 BFGS: 116 13:46:28 -88.044990 0.3943 BFGS: 117 13:46:28 -88.056272 0.3927 BFGS: 118 13:46:28 -88.067557 0.3919 BFGS: 119 13:46:28 -88.078779 0.3866 BFGS: 120 13:46:28 -88.089823 0.3831 BFGS: 121 13:46:28 -88.100860 0.3788 BFGS: 122 13:46:28 -88.111812 0.3841 BFGS: 123 13:46:28 -88.122776 0.3827 BFGS: 124 13:46:28 -88.133695 0.3869 BFGS: 125 13:46:28 -88.145084 0.3897 BFGS: 126 13:46:28 -88.156220 0.3884 BFGS: 127 13:46:29 -88.167981 0.4018 BFGS: 128 13:46:29 -88.179368 0.3903 BFGS: 129 13:46:29 -88.192627 0.4356 BFGS: 130 13:46:29 -88.204683 0.3952 BFGS: 131 13:46:29 -88.218123 0.4493 BFGS: 132 13:46:29 -88.230568 0.4119 BFGS: 133 13:46:29 -88.243395 0.4459 BFGS: 134 13:46:29 -88.255638 0.4125 BFGS: 135 13:46:29 -88.267706 0.4361 BFGS: 136 13:46:29 -88.279588 0.4040 BFGS: 137 13:46:29 -88.290975 0.4266 BFGS: 138 13:46:29 -88.302363 0.3933 BFGS: 139 13:46:29 -88.313164 0.4064 BFGS: 140 13:46:29 -88.324169 0.3785 BFGS: 141 13:46:29 -88.334462 0.3819 BFGS: 142 13:46:29 -88.344708 0.3631 BFGS: 143 13:46:29 -88.353989 0.3512 BFGS: 144 13:46:29 -88.363215 0.3316 BFGS: 145 13:46:29 -88.372168 0.3004 BFGS: 146 13:46:29 -88.380599 0.2886 BFGS: 147 13:46:29 -88.388845 0.2616 BFGS: 148 13:46:29 -88.397457 0.3175 BFGS: 149 13:46:29 -88.405004 0.4075 BFGS: 150 13:46:29 -88.415247 0.3556 BFGS: 151 13:46:29 -88.423834 0.2472 BFGS: 152 13:46:29 -88.431783 0.2329 BFGS: 153 13:46:29 -88.441333 0.2801 BFGS: 154 13:46:29 -88.450665 0.2534 BFGS: 155 13:46:29 -88.460977 0.2359 BFGS: 156 13:46:29 -88.469875 0.2695 BFGS: 157 13:46:29 -88.475934 0.2816 BFGS: 158 13:46:29 -88.481698 0.2587 BFGS: 159 13:46:29 -88.486078 0.2112 BFGS: 160 13:46:29 -88.489557 0.1545 BFGS: 161 13:46:29 -88.492012 0.1430 BFGS: 162 13:46:29 -88.494539 0.1359 BFGS: 163 13:46:29 -88.496333 0.1360 BFGS: 164 13:46:29 -88.497786 0.0860 BFGS: 165 13:46:29 -88.498698 0.0723 BFGS: 166 13:46:29 -88.499205 0.0714 BFGS: 167 13:46:29 -88.499637 0.0745 BFGS: 168 13:46:29 -88.500113 0.0728 BFGS: 169 13:46:29 -88.500681 0.0644 BFGS: 170 13:46:29 -88.501337 0.0683 BFGS: 171 13:46:29 -88.501966 0.0659 BFGS: 172 13:46:29 -88.502403 0.0533 BFGS: 173 13:46:29 -88.502642 0.0357 BFGS: 174 13:46:29 -88.502764 0.0254 BFGS: 175 13:46:29 -88.502842 0.0191 BFGS: 176 13:46:29 -88.502909 0.0209 BFGS: 177 13:46:29 -88.502988 0.0244 BFGS: 178 13:46:29 -88.503103 0.0272 BFGS: 179 13:46:29 -88.503249 0.0293 BFGS: 180 13:46:29 -88.503383 0.0314 BFGS: 181 13:46:29 -88.503466 0.0254 BFGS: 182 13:46:29 -88.503518 0.0181 BFGS: 183 13:46:29 -88.503560 0.0146 BFGS: 184 13:46:29 -88.503595 0.0145 BFGS: 185 13:46:29 -88.503621 0.0119 BFGS: 186 13:46:29 -88.503638 0.0094 BFGS: 187 13:46:29 -88.503649 0.0059 BFGS: 188 13:46:29 -88.503655 0.0049 BFGS: 189 13:46:29 -88.503659 0.0039 BFGS: 190 13:46:29 -88.503661 0.0054 BFGS: 191 13:46:29 -88.503664 0.0054 BFGS: 192 13:46:29 -88.503667 0.0041 BFGS: 193 13:46:29 -88.503669 0.0028 BFGS: 194 13:46:29 -88.503670 0.0030 BFGS: 195 13:46:29 -88.503670 0.0026 BFGS: 196 13:46:29 -88.503671 0.0023 BFGS: 197 13:46:29 -88.503672 0.0027 BFGS: 198 13:46:29 -88.503673 0.0029 BFGS: 199 13:46:29 -88.503674 0.0028 BFGS: 200 13:46:29 -88.503675 0.0029 BFGS: 201 13:46:29 -88.503677 0.0028 BFGS: 202 13:46:29 -88.503678 0.0026 BFGS: 203 13:46:29 -88.503678 0.0022 BFGS: 204 13:46:29 -88.503679 0.0014 BFGS: 205 13:46:29 -88.503679 0.0011 BFGS: 206 13:46:29 -88.503679 0.0012 BFGS: 207 13:46:29 -88.503679 0.0012 BFGS: 208 13:46:29 -88.503679 0.0011 BFGS: 209 13:46:29 -88.503680 0.0014 BFGS: 210 13:46:29 -88.503680 0.0019 BFGS: 211 13:46:29 -88.503681 0.0019 BFGS: 212 13:46:29 -88.503681 0.0021 BFGS: 213 13:46:29 -88.503682 0.0021 BFGS: 214 13:46:29 -88.503682 0.0016 BFGS: 215 13:46:29 -88.503682 0.0010 BFGS: 216 13:46:29 -88.503683 0.0004 BFGS: 217 13:46:29 -88.503683 0.0001 BFGS: 218 13:46:29 -88.503683 0.0000 BFGS: 219 13:46:29 -88.503683 0.0000 BFGS: 220 13:46:29 -88.503683 0.0000 BFGS: 221 13:46:29 -88.503683 0.0000 BFGS: 222 13:46:29 -88.503683 0.0000 BFGS: 223 13:46:29 -88.503683 0.0000 BFGS: 224 13:46:29 -88.503683 0.0000 BFGS: 225 13:46:29 -88.503683 0.0000 BFGS: 226 13:46:29 -88.503683 0.0000 BFGS: 227 13:46:30 -88.503683 0.0000 BFGS: 228 13:46:30 -88.503683 0.0000 Minimization converged after 228 steps. Maximum force component: 5.654551238216575e-09 eV/Angstrom Maximum stress component: 6.163938788129686e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.86945538 0.81858111 0.35304379] [0.08733957 0.37868039 0.35366138] [0.59652293 0.0933256 0.73692536] [0.09220739 0.17640756 0.05079363] [0.75942479 0.03018063 0.0265857 ] [0.43282882 0.36963438 0.02397209] [0.09329502 0.68844504 0.01137384] [0.8071601 0.45452237 0.72764808] [0.95190822 0.93667786 0.10392126] [0.92007131 0.55646818 0.49339393] [0.18381709 0.39856142 0.10269403] [0.64616936 0.23379547 0.88205689]] cellpar = Cell([[6.640840981937872, 1.533713306729044, 1.3270569938001455], [-0.38232532271907466, 5.204252013885783, 0.620503475797014], [1.2214901719557079, 1.13899841944956, 6.950831444912813]]) forces = [[-2.99481160e-09 6.53792218e-10 1.10647787e-09] [ 3.41923717e-09 -1.15323695e-09 -3.34642039e-09] [ 1.69301496e-09 3.72255165e-10 -2.89609950e-09] [ 6.46700645e-10 -6.29937045e-11 2.77853331e-10] [-6.67553874e-10 1.47291206e-10 7.00015826e-11] [ 4.72241326e-10 3.10032950e-09 1.70347311e-09] [ 1.90315050e-09 6.56151538e-11 3.32935481e-10] [-5.30282839e-10 -1.48261909e-09 -2.46875888e-10] [-1.67069567e-09 1.86586581e-09 1.49643457e-10] [-1.37239523e-09 -2.50612560e-10 -1.02211992e-09] [ 2.60283409e-09 -6.03504491e-10 -1.78342103e-09] [-3.50143944e-09 -2.65217813e-09 5.65455124e-09]] stress = [ 6.16393879e-11 -5.46031943e-11 1.92659508e-11 -3.10757268e-12 -2.93082326e-12 -8.40296946e-12] energy per atom = -7.375306877552489 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 13:46:33 -45.092595 15.5569 BFGS: 1 13:46:33 -50.091205 13.0477 BFGS: 2 13:46:33 -54.317608 10.3607 BFGS: 3 13:46:33 -57.489294 7.8997 BFGS: 4 13:46:33 -59.753151 5.7541 BFGS: 5 13:46:33 -61.378601 3.9778 BFGS: 6 13:46:33 -62.456685 2.6234 BFGS: 7 13:46:33 -63.104943 2.1335 BFGS: 8 13:46:33 -63.539051 1.9023 BFGS: 9 13:46:33 -63.873196 1.9103 BFGS: 10 13:46:33 -64.163280 2.0002 BFGS: 11 13:46:33 -64.448760 2.1052 BFGS: 12 13:46:33 -64.729189 2.2145 BFGS: 13 13:46:33 -65.012670 2.3312 BFGS: 14 13:46:33 -65.300624 2.4575 BFGS: 15 13:46:33 -65.591789 2.5958 BFGS: 16 13:46:33 -65.881677 2.7490 BFGS: 17 13:46:33 -66.162776 2.8991 BFGS: 18 13:46:33 -66.427821 3.0273 BFGS: 19 13:46:33 -66.689072 3.1615 BFGS: 20 13:46:33 -66.949372 3.3162 BFGS: 21 13:46:33 -67.200689 3.4897 BFGS: 22 13:46:33 -67.431341 3.6640 BFGS: 23 13:46:33 -67.647341 3.8263 BFGS: 24 13:46:33 -67.853155 3.9862 BFGS: 25 13:46:33 -68.092933 4.1482 BFGS: 26 13:46:33 -68.393299 4.3213 BFGS: 27 13:46:33 -68.828095 4.5141 BFGS: 28 13:46:33 -69.485145 4.7299 BFGS: 29 13:46:33 -70.416969 4.9680 BFGS: 30 13:46:33 -71.574873 5.2020 BFGS: 31 13:46:33 -72.871384 5.3147 BFGS: 32 13:46:33 -74.146856 5.1129 BFGS: 33 13:46:33 -75.281082 4.3615 BFGS: 34 13:46:33 -76.339224 2.9993 BFGS: 35 13:46:33 -77.174133 3.0471 BFGS: 36 13:46:33 -77.843040 3.4316 BFGS: 37 13:46:33 -78.431472 3.8971 BFGS: 38 13:46:33 -79.009628 4.2400 BFGS: 39 13:46:33 -79.571025 4.6492 BFGS: 40 13:46:33 -80.050953 3.8381 BFGS: 41 13:46:33 -80.429587 2.5540 BFGS: 42 13:46:33 -80.731846 2.6121 BFGS: 43 13:46:33 -80.990007 3.0447 BFGS: 44 13:46:33 -81.266771 3.0272 BFGS: 45 13:46:33 -81.526542 3.0499 BFGS: 46 13:46:33 -81.787148 2.9730 BFGS: 47 13:46:34 -82.041612 2.8929 BFGS: 48 13:46:34 -82.297034 2.7551 BFGS: 49 13:46:34 -82.550631 2.5897 BFGS: 50 13:46:34 -82.807327 2.4583 BFGS: 51 13:46:34 -83.065413 2.7407 BFGS: 52 13:46:34 -83.322521 2.9833 BFGS: 53 13:46:34 -83.574462 3.1706 BFGS: 54 13:46:34 -83.821216 3.2705 BFGS: 55 13:46:34 -84.031286 3.2753 BFGS: 56 13:46:34 -84.216043 3.1980 BFGS: 57 13:46:34 -84.379283 3.0619 BFGS: 58 13:46:34 -84.524870 2.7763 BFGS: 59 13:46:34 -84.661383 2.3629 BFGS: 60 13:46:34 -84.779203 1.4615 BFGS: 61 13:46:34 -84.852892 0.9345 BFGS: 62 13:46:34 -84.911127 0.6024 BFGS: 63 13:46:34 -84.936042 0.6883 BFGS: 64 13:46:34 -84.957537 0.5828 BFGS: 65 13:46:34 -84.972783 0.4487 BFGS: 66 13:46:34 -84.979722 0.4073 BFGS: 67 13:46:34 -84.987101 0.3847 BFGS: 68 13:46:34 -85.000486 0.4642 BFGS: 69 13:46:34 -85.020848 0.5722 BFGS: 70 13:46:34 -85.040520 0.5766 BFGS: 71 13:46:34 -85.060406 0.4458 BFGS: 72 13:46:34 -85.079085 0.3551 BFGS: 73 13:46:34 -85.094289 0.3339 BFGS: 74 13:46:34 -85.106825 0.4495 BFGS: 75 13:46:34 -85.127544 0.6067 BFGS: 76 13:46:34 -85.151715 0.6628 BFGS: 77 13:46:34 -85.177794 0.6555 BFGS: 78 13:46:34 -85.214402 0.5871 BFGS: 79 13:46:34 -85.245387 0.6252 BFGS: 80 13:46:34 -85.282047 0.6462 BFGS: 81 13:46:34 -85.313678 0.6796 BFGS: 82 13:46:34 -85.348958 0.6158 BFGS: 83 13:46:34 -85.377770 0.6636 BFGS: 84 13:46:34 -85.416342 0.6862 BFGS: 85 13:46:34 -85.449569 0.7353 BFGS: 86 13:46:34 -85.484571 0.7729 BFGS: 87 13:46:34 -85.522913 0.7619 BFGS: 88 13:46:34 -85.563795 0.7582 BFGS: 89 13:46:34 -85.607570 0.7444 BFGS: 90 13:46:34 -85.654546 0.7380 BFGS: 91 13:46:34 -85.702112 0.7586 BFGS: 92 13:46:34 -85.755391 0.6956 BFGS: 93 13:46:34 -85.800859 0.7385 BFGS: 94 13:46:34 -85.855004 0.7990 BFGS: 95 13:46:34 -85.899460 0.8393 BFGS: 96 13:46:34 -85.949271 0.8533 BFGS: 97 13:46:34 -85.990862 0.8576 BFGS: 98 13:46:34 -86.034448 0.8009 BFGS: 99 13:46:34 -86.065922 0.7462 BFGS: 100 13:46:34 -86.097533 0.6505 BFGS: 101 13:46:34 -86.117367 0.6785 BFGS: 102 13:46:34 -86.139425 0.3783 BFGS: 103 13:46:34 -86.148925 0.3797 BFGS: 104 13:46:34 -86.156385 0.3058 BFGS: 105 13:46:34 -86.163237 0.3332 BFGS: 106 13:46:34 -86.170641 0.3893 BFGS: 107 13:46:34 -86.177202 0.3950 BFGS: 108 13:46:34 -86.184885 0.3308 BFGS: 109 13:46:34 -86.190706 0.2864 BFGS: 110 13:46:34 -86.195112 0.2608 BFGS: 111 13:46:34 -86.199043 0.2195 BFGS: 112 13:46:34 -86.203147 0.2418 BFGS: 113 13:46:34 -86.207304 0.3058 BFGS: 114 13:46:34 -86.212552 0.3564 BFGS: 115 13:46:34 -86.220180 0.3983 BFGS: 116 13:46:34 -86.228995 0.3820 BFGS: 117 13:46:34 -86.238156 0.3799 BFGS: 118 13:46:34 -86.247671 0.4023 BFGS: 119 13:46:34 -86.256890 0.3895 BFGS: 120 13:46:34 -86.265906 0.3549 BFGS: 121 13:46:34 -86.273884 0.3033 BFGS: 122 13:46:34 -86.281420 0.3048 BFGS: 123 13:46:34 -86.288508 0.3042 BFGS: 124 13:46:34 -86.299425 0.3156 BFGS: 125 13:46:34 -86.310171 0.3207 BFGS: 126 13:46:34 -86.319820 0.3295 BFGS: 127 13:46:34 -86.328134 0.3334 BFGS: 128 13:46:34 -86.335876 0.3401 BFGS: 129 13:46:34 -86.342981 0.3420 BFGS: 130 13:46:34 -86.349411 0.3434 BFGS: 131 13:46:34 -86.355588 0.3641 BFGS: 132 13:46:34 -86.361849 0.4070 BFGS: 133 13:46:34 -86.368187 0.4470 BFGS: 134 13:46:34 -86.374796 0.4847 BFGS: 135 13:46:34 -86.381554 0.5206 BFGS: 136 13:46:34 -86.388429 0.5555 BFGS: 137 13:46:34 -86.395706 0.5906 BFGS: 138 13:46:34 -86.403638 0.6238 BFGS: 139 13:46:34 -86.412261 0.6557 BFGS: 140 13:46:34 -86.421529 0.6856 BFGS: 141 13:46:34 -86.431144 0.7126 BFGS: 142 13:46:34 -86.440473 0.7377 BFGS: 143 13:46:34 -86.450049 0.7611 BFGS: 144 13:46:34 -86.459563 0.7731 BFGS: 145 13:46:34 -86.469349 0.7820 BFGS: 146 13:46:34 -86.479731 0.7849 BFGS: 147 13:46:34 -86.490568 0.7847 BFGS: 148 13:46:34 -86.501764 0.7691 BFGS: 149 13:46:34 -86.513214 0.7472 BFGS: 150 13:46:34 -86.524228 0.7210 BFGS: 151 13:46:34 -86.534598 0.6899 BFGS: 152 13:46:34 -86.544554 0.6565 BFGS: 153 13:46:34 -86.554169 0.6211 BFGS: 154 13:46:34 -86.563664 0.5842 BFGS: 155 13:46:34 -86.573081 0.5466 BFGS: 156 13:46:34 -86.582064 0.5196 BFGS: 157 13:46:35 -86.590902 0.4918 BFGS: 158 13:46:35 -86.599710 0.4614 BFGS: 159 13:46:35 -86.608517 0.4288 BFGS: 160 13:46:35 -86.617380 0.3910 BFGS: 161 13:46:35 -86.626037 0.3516 BFGS: 162 13:46:35 -86.634522 0.3122 BFGS: 163 13:46:35 -86.642852 0.2797 BFGS: 164 13:46:35 -86.650679 0.2593 BFGS: 165 13:46:35 -86.658147 0.2465 BFGS: 166 13:46:35 -86.665268 0.2314 BFGS: 167 13:46:35 -86.672149 0.2143 BFGS: 168 13:46:35 -86.678769 0.2153 BFGS: 169 13:46:35 -86.685333 0.2193 BFGS: 170 13:46:35 -86.691806 0.3004 BFGS: 171 13:46:35 -86.697095 0.2966 BFGS: 172 13:46:35 -86.702016 0.3096 BFGS: 173 13:46:35 -86.706314 0.2759 BFGS: 174 13:46:35 -86.710033 0.2305 BFGS: 175 13:46:35 -86.712978 0.1925 BFGS: 176 13:46:35 -86.715324 0.1616 BFGS: 177 13:46:35 -86.717197 0.1548 BFGS: 178 13:46:35 -86.718834 0.1736 BFGS: 179 13:46:35 -86.720797 0.1844 BFGS: 180 13:46:35 -86.724921 0.1855 BFGS: 181 13:46:35 -86.730795 0.2432 BFGS: 182 13:46:35 -86.734138 0.1814 BFGS: 183 13:46:35 -86.736252 0.1507 BFGS: 184 13:46:35 -86.737703 0.1425 BFGS: 185 13:46:35 -86.738681 0.1577 BFGS: 186 13:46:35 -86.740979 0.1782 BFGS: 187 13:46:35 -86.743435 0.1933 BFGS: 188 13:46:35 -86.745555 0.1849 BFGS: 189 13:46:35 -86.747447 0.2002 BFGS: 190 13:46:35 -86.749220 0.1913 BFGS: 191 13:46:35 -86.750619 0.1775 BFGS: 192 13:46:35 -86.752127 0.1414 BFGS: 193 13:46:35 -86.753343 0.1378 BFGS: 194 13:46:35 -86.754860 0.1577 BFGS: 195 13:46:35 -86.756668 0.2203 BFGS: 196 13:46:35 -86.758037 0.2161 BFGS: 197 13:46:35 -86.759272 0.2260 BFGS: 198 13:46:35 -86.760557 0.2386 BFGS: 199 13:46:35 -86.761923 0.2386 BFGS: 200 13:46:35 -86.763502 0.2397 BFGS: 201 13:46:35 -86.765050 0.2418 BFGS: 202 13:46:35 -86.768656 0.2579 BFGS: 203 13:46:35 -86.772316 0.1937 BFGS: 204 13:46:35 -86.776766 0.1965 BFGS: 205 13:46:35 -86.780997 0.1907 BFGS: 206 13:46:35 -86.784969 0.2171 BFGS: 207 13:46:35 -86.788722 0.2563 BFGS: 208 13:46:35 -86.791436 0.2920 BFGS: 209 13:46:35 -86.793055 0.3041 BFGS: 210 13:46:35 -86.794264 0.2996 BFGS: 211 13:46:35 -86.795184 0.2858 BFGS: 212 13:46:35 -86.796318 0.2621 BFGS: 213 13:46:35 -86.797430 0.2370 BFGS: 214 13:46:35 -86.798378 0.2179 BFGS: 215 13:46:35 -86.799173 0.2069 BFGS: 216 13:46:35 -86.800084 0.2097 BFGS: 217 13:46:35 -86.801228 0.2367 BFGS: 218 13:46:35 -86.802499 0.2639 BFGS: 219 13:46:35 -86.803614 0.2782 BFGS: 220 13:46:35 -86.804510 0.2772 BFGS: 221 13:46:35 -86.805440 0.2711 BFGS: 222 13:46:35 -86.806557 0.2636 BFGS: 223 13:46:35 -86.808209 0.2538 BFGS: 224 13:46:35 -86.810641 0.2642 BFGS: 225 13:46:35 -86.813238 0.2883 BFGS: 226 13:46:35 -86.816521 0.3076 BFGS: 227 13:46:35 -86.819611 0.2957 BFGS: 228 13:46:35 -86.822969 0.2813 BFGS: 229 13:46:35 -86.825288 0.2470 BFGS: 230 13:46:35 -86.826916 0.2405 BFGS: 231 13:46:35 -86.828304 0.2431 BFGS: 232 13:46:35 -86.830662 0.2510 BFGS: 233 13:46:35 -86.834419 0.2702 BFGS: 234 13:46:35 -86.838419 0.2886 BFGS: 235 13:46:35 -86.842297 0.3003 BFGS: 236 13:46:35 -86.846064 0.3080 BFGS: 237 13:46:35 -86.849817 0.3135 BFGS: 238 13:46:35 -86.853596 0.3170 BFGS: 239 13:46:35 -86.857411 0.3191 BFGS: 240 13:46:35 -86.861269 0.3199 BFGS: 241 13:46:35 -86.865168 0.3247 BFGS: 242 13:46:35 -86.869106 0.3300 BFGS: 243 13:46:35 -86.873077 0.3341 BFGS: 244 13:46:35 -86.877073 0.3372 BFGS: 245 13:46:35 -86.881087 0.3393 BFGS: 246 13:46:35 -86.885106 0.3404 BFGS: 247 13:46:35 -86.889134 0.3401 BFGS: 248 13:46:35 -86.893196 0.3390 BFGS: 249 13:46:36 -86.897230 0.3370 BFGS: 250 13:46:36 -86.901210 0.3339 BFGS: 251 13:46:36 -86.905474 0.3309 BFGS: 252 13:46:36 -86.909976 0.3261 BFGS: 253 13:46:36 -86.914109 0.3179 BFGS: 254 13:46:36 -86.918249 0.3100 BFGS: 255 13:46:36 -86.921980 0.2991 BFGS: 256 13:46:36 -86.925643 0.2892 BFGS: 257 13:46:36 -86.928939 0.2774 BFGS: 258 13:46:36 -86.932182 0.2740 BFGS: 259 13:46:36 -86.935112 0.2698 BFGS: 260 13:46:36 -86.937999 0.2658 BFGS: 261 13:46:36 -86.940608 0.2602 BFGS: 262 13:46:36 -86.943174 0.2541 BFGS: 263 13:46:36 -86.945448 0.2469 BFGS: 264 13:46:36 -86.947723 0.2387 BFGS: 265 13:46:36 -86.949715 0.2307 BFGS: 266 13:46:36 -86.951758 0.2206 BFGS: 267 13:46:36 -86.953549 0.2126 BFGS: 268 13:46:36 -86.955422 0.2009 BFGS: 269 13:46:36 -86.957103 0.1939 BFGS: 270 13:46:36 -86.958884 0.1813 BFGS: 271 13:46:36 -86.960522 0.1747 BFGS: 272 13:46:36 -86.962292 0.1730 BFGS: 273 13:46:36 -86.963922 0.1755 BFGS: 274 13:46:36 -86.965634 0.1773 BFGS: 275 13:46:36 -86.967248 0.1793 BFGS: 276 13:46:36 -86.968952 0.1805 BFGS: 277 13:46:36 -86.970644 0.1821 BFGS: 278 13:46:36 -86.972403 0.1829 BFGS: 279 13:46:36 -86.974175 0.1832 BFGS: 280 13:46:36 -86.976015 0.1832 BFGS: 281 13:46:36 -86.977867 0.1830 BFGS: 282 13:46:36 -86.979791 0.1823 BFGS: 283 13:46:36 -86.981738 0.1814 BFGS: 284 13:46:36 -86.983761 0.1801 BFGS: 285 13:46:36 -86.985790 0.1787 BFGS: 286 13:46:36 -86.987884 0.1771 BFGS: 287 13:46:36 -86.989973 0.1754 BFGS: 288 13:46:36 -86.992134 0.1734 BFGS: 289 13:46:36 -86.994266 0.1712 BFGS: 290 13:46:36 -86.996480 0.1687 BFGS: 291 13:46:36 -86.998633 0.1661 BFGS: 292 13:46:36 -87.000879 0.1632 BFGS: 293 13:46:36 -87.003040 0.1602 BFGS: 294 13:46:36 -87.005289 0.1570 BFGS: 295 13:46:36 -87.007448 0.1536 BFGS: 296 13:46:36 -87.009667 0.1499 BFGS: 297 13:46:36 -87.011801 0.1461 BFGS: 298 13:46:36 -87.013987 0.1423 BFGS: 299 13:46:36 -87.016095 0.1386 BFGS: 300 13:46:36 -87.018196 0.1349 BFGS: 301 13:46:36 -87.020237 0.1312 BFGS: 302 13:46:36 -87.022269 0.1275 BFGS: 303 13:46:36 -87.024252 0.1238 BFGS: 304 13:46:36 -87.026255 0.1204 BFGS: 305 13:46:36 -87.028827 0.1175 BFGS: 306 13:46:36 -87.032010 0.1137 BFGS: 307 13:46:36 -87.035736 0.1108 BFGS: 308 13:46:36 -87.039781 0.1068 BFGS: 309 13:46:36 -87.043480 0.2096 BFGS: 310 13:46:36 -87.048535 0.1693 BFGS: 311 13:46:36 -87.053612 0.1934 BFGS: 312 13:46:36 -87.059085 0.1382 BFGS: 313 13:46:36 -87.064522 0.1434 BFGS: 314 13:46:36 -87.070441 0.1524 BFGS: 315 13:46:36 -87.076389 0.2232 BFGS: 316 13:46:36 -87.082768 0.2830 BFGS: 317 13:46:36 -87.089793 0.3260 BFGS: 318 13:46:36 -87.097453 0.3445 BFGS: 319 13:46:36 -87.105724 0.3453 BFGS: 320 13:46:36 -87.114679 0.3376 BFGS: 321 13:46:36 -87.124727 0.3236 BFGS: 322 13:46:36 -87.135740 0.3078 BFGS: 323 13:46:36 -87.147938 0.3184 BFGS: 324 13:46:36 -87.161408 0.3427 BFGS: 325 13:46:36 -87.176584 0.3694 BFGS: 326 13:46:36 -87.193828 0.4000 BFGS: 327 13:46:36 -87.212764 0.4316 BFGS: 328 13:46:36 -87.233674 0.4650 BFGS: 329 13:46:36 -87.256141 0.4984 BFGS: 330 13:46:36 -87.281344 0.5348 BFGS: 331 13:46:36 -87.309106 0.5731 BFGS: 332 13:46:36 -87.340232 0.6091 BFGS: 333 13:46:36 -87.373695 0.6395 BFGS: 334 13:46:36 -87.408745 0.6631 BFGS: 335 13:46:36 -87.444414 0.6887 BFGS: 336 13:46:37 -87.481518 0.7210 BFGS: 337 13:46:37 -87.521497 0.7686 BFGS: 338 13:46:37 -87.567605 0.8206 BFGS: 339 13:46:37 -87.600898 0.8615 BFGS: 340 13:46:37 -87.631078 0.9093 BFGS: 341 13:46:37 -87.687971 1.0049 BFGS: 342 13:46:37 -87.746444 1.1504 BFGS: 343 13:46:37 -87.779426 1.2938 BFGS: 344 13:46:37 -87.875644 1.1883 BFGS: 345 13:46:37 -87.957868 1.2616 BFGS: 346 13:46:37 -88.038072 1.3405 BFGS: 347 13:46:37 -88.084044 1.4100 BFGS: 348 13:46:37 -88.133029 1.4181 BFGS: 349 13:46:37 -88.176225 1.4449 BFGS: 350 13:46:37 -88.219276 1.4947 BFGS: 351 13:46:37 -88.260849 1.5455 BFGS: 352 13:46:37 -88.304294 1.5933 BFGS: 353 13:46:37 -88.343480 1.6366 BFGS: 354 13:46:37 -88.382682 1.6708 BFGS: 355 13:46:37 -88.417738 1.6972 BFGS: 356 13:46:37 -88.450025 1.7121 BFGS: 357 13:46:37 -88.477848 1.7198 BFGS: 358 13:46:37 -88.502478 1.7195 BFGS: 359 13:46:37 -88.523658 1.7169 BFGS: 360 13:46:37 -88.542593 1.7107 BFGS: 361 13:46:37 -88.559185 1.7058 BFGS: 362 13:46:37 -88.574455 1.6989 BFGS: 363 13:46:37 -88.588337 1.6943 BFGS: 364 13:46:37 -88.601347 1.6863 BFGS: 365 13:46:37 -88.613587 1.6812 BFGS: 366 13:46:37 -88.625415 1.6746 BFGS: 367 13:46:37 -88.636690 1.6705 BFGS: 368 13:46:37 -88.647758 1.6643 BFGS: 369 13:46:37 -88.658400 1.6605 BFGS: 370 13:46:37 -88.669008 1.6525 BFGS: 371 13:46:37 -88.679282 1.6478 BFGS: 372 13:46:37 -88.689629 1.6391 BFGS: 373 13:46:37 -88.699689 1.6345 BFGS: 374 13:46:37 -88.709875 1.6252 BFGS: 375 13:46:37 -88.719887 1.6191 BFGS: 376 13:46:37 -88.729971 1.6103 BFGS: 377 13:46:37 -88.739929 1.6033 BFGS: 378 13:46:37 -88.749897 1.5948 BFGS: 379 13:46:37 -88.759857 1.5870 BFGS: 380 13:46:37 -88.771379 1.5684 BFGS: 381 13:46:37 -88.783528 1.5552 BFGS: 382 13:46:37 -88.796437 1.5365 BFGS: 383 13:46:37 -88.809735 1.5235 BFGS: 384 13:46:37 -88.825386 1.4924 BFGS: 385 13:46:37 -88.841720 1.4803 BFGS: 386 13:46:37 -88.859325 1.4494 BFGS: 387 13:46:37 -88.876542 1.4548 BFGS: 388 13:46:37 -88.890003 1.5375 BFGS: 389 13:46:37 -88.909988 1.5005 BFGS: 390 13:46:37 -88.928182 1.5206 BFGS: 391 13:46:37 -88.943455 1.6209 BFGS: 392 13:46:37 -88.966489 1.6276 BFGS: 393 13:46:37 -88.991435 1.5930 BFGS: 394 13:46:37 -89.020051 1.5574 BFGS: 395 13:46:37 -89.041921 1.7805 BFGS: 396 13:46:37 -89.065468 1.8515 BFGS: 397 13:46:37 -89.088315 1.8853 BFGS: 398 13:46:37 -89.111007 1.9068 BFGS: 399 13:46:37 -89.133051 1.9174 BFGS: 400 13:46:37 -89.154702 1.9186 BFGS: 401 13:46:37 -89.175762 1.9141 BFGS: 402 13:46:37 -89.196556 1.9051 BFGS: 403 13:46:37 -89.217068 1.8966 BFGS: 404 13:46:37 -89.237571 1.8839 BFGS: 405 13:46:37 -89.257651 1.8752 BFGS: 406 13:46:37 -89.277546 1.8538 BFGS: 407 13:46:37 -89.296936 1.8430 BFGS: 408 13:46:37 -89.316245 1.8190 BFGS: 409 13:46:37 -89.334875 1.7952 BFGS: 410 13:46:37 -89.353252 1.7645 BFGS: 411 13:46:37 -89.371231 1.7346 BFGS: 412 13:46:37 -89.388994 1.7023 BFGS: 413 13:46:37 -89.406516 1.6733 BFGS: 414 13:46:37 -89.423814 1.6416 BFGS: 415 13:46:37 -89.440877 1.6137 BFGS: 416 13:46:37 -89.457370 1.5759 BFGS: 417 13:46:37 -89.473299 1.5391 BFGS: 418 13:46:37 -89.488785 1.4960 BFGS: 419 13:46:37 -89.503765 1.4551 BFGS: 420 13:46:37 -89.518340 1.4108 BFGS: 421 13:46:37 -89.532376 1.3668 BFGS: 422 13:46:37 -89.546035 1.3206 BFGS: 423 13:46:37 -89.559182 1.2757 BFGS: 424 13:46:37 -89.572002 1.2309 BFGS: 425 13:46:37 -89.584303 1.1867 BFGS: 426 13:46:37 -89.596134 1.1411 BFGS: 427 13:46:37 -89.607105 1.0867 BFGS: 428 13:46:37 -89.617407 1.0318 BFGS: 429 13:46:37 -89.626925 0.9705 BFGS: 430 13:46:37 -89.635752 0.9081 BFGS: 431 13:46:37 -89.643833 0.8445 BFGS: 432 13:46:37 -89.651166 0.7755 BFGS: 433 13:46:37 -89.657683 0.7089 BFGS: 434 13:46:37 -89.663380 0.6333 BFGS: 435 13:46:37 -89.668208 0.5644 BFGS: 436 13:46:37 -89.672134 0.4803 BFGS: 437 13:46:37 -89.675140 0.4111 BFGS: 438 13:46:37 -89.677183 0.3158 BFGS: 439 13:46:37 -89.678324 0.2997 BFGS: 440 13:46:37 -89.679066 0.2727 BFGS: 441 13:46:38 -89.681409 0.2751 BFGS: 442 13:46:38 -89.684556 0.2658 BFGS: 443 13:46:38 -89.686981 0.2197 BFGS: 444 13:46:38 -89.689133 0.1915 BFGS: 445 13:46:38 -89.691054 0.1657 BFGS: 446 13:46:38 -89.692766 0.1424 BFGS: 447 13:46:38 -89.694261 0.1007 BFGS: 448 13:46:38 -89.695533 0.0841 BFGS: 449 13:46:38 -89.696570 0.0787 BFGS: 450 13:46:38 -89.697246 0.0934 BFGS: 451 13:46:38 -89.697898 0.1412 BFGS: 452 13:46:38 -89.698577 0.1404 BFGS: 453 13:46:38 -89.699141 0.1335 BFGS: 454 13:46:38 -89.699961 0.1337 BFGS: 455 13:46:38 -89.700891 0.1176 BFGS: 456 13:46:38 -89.701706 0.1285 BFGS: 457 13:46:38 -89.702512 0.1345 BFGS: 458 13:46:38 -89.703307 0.1467 BFGS: 459 13:46:38 -89.704085 0.1376 BFGS: 460 13:46:38 -89.704846 0.1249 BFGS: 461 13:46:38 -89.705549 0.0824 BFGS: 462 13:46:38 -89.706100 0.0456 BFGS: 463 13:46:38 -89.706277 0.0457 BFGS: 464 13:46:38 -89.706387 0.0216 BFGS: 465 13:46:38 -89.706423 0.0105 BFGS: 466 13:46:38 -89.706443 0.0093 BFGS: 467 13:46:38 -89.706448 0.0071 BFGS: 468 13:46:38 -89.706449 0.0039 BFGS: 469 13:46:38 -89.706450 0.0027 BFGS: 470 13:46:38 -89.706451 0.0018 BFGS: 471 13:46:38 -89.706451 0.0012 BFGS: 472 13:46:38 -89.706451 0.0007 BFGS: 473 13:46:38 -89.706451 0.0003 BFGS: 474 13:46:38 -89.706451 0.0001 BFGS: 475 13:46:38 -89.706451 0.0001 BFGS: 476 13:46:38 -89.706451 0.0001 BFGS: 477 13:46:38 -89.706451 0.0000 BFGS: 478 13:46:38 -89.706451 0.0000 BFGS: 479 13:46:38 -89.706451 0.0000 BFGS: 480 13:46:38 -89.706451 0.0000 BFGS: 481 13:46:38 -89.706451 0.0000 BFGS: 482 13:46:38 -89.706451 0.0000 BFGS: 483 13:46:38 -89.706451 0.0000 BFGS: 484 13:46:38 -89.706451 0.0000 BFGS: 485 13:46:38 -89.706451 0.0000 BFGS: 486 13:46:38 -89.706451 0.0000 BFGS: 487 13:46:38 -89.706451 0.0000 BFGS: 488 13:46:38 -89.706451 0.0000 BFGS: 489 13:46:38 -89.706451 0.0000 Minimization converged after 489 steps. Maximum force component: 5.961468555929369e-09 eV/Angstrom Maximum stress component: 1.908897644111523e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.82862812 0.05115881 0.99498233] [0.17137188 0.94884119 0.482001 ] [0.93859545 0.80184011 0.21335056] [0.06140455 0.19815989 0.76363278] [0.57399275 0.05115881 0.49498233] [0.42600725 0.94884119 0.982001 ] [0.93859545 0.80184011 0.71335056] [0.06140455 0.19815989 0.26363278] [0.21322048 0.10874052 0.50228789] [0.78677952 0.89125948 0.97469545] [0.92020452 0.89125948 0.47469545] [0.07979548 0.10874052 0.00228789]] cellpar = Cell([[3.007675991550174, 4.0318960578924745, -0.09866388877839258], [-3.726032872128915, 8.730605016636575, -0.9742796465335782], [-0.02730400354298201, 0.15733145229314446, 5.597006904640862]]) forces = [[ 6.07082778e-10 2.85489296e-09 1.57817421e-09] [ 6.06998740e-10 -2.11118751e-11 -1.89624834e-09] [-1.20634072e-09 -1.22645013e-09 -2.23367441e-09] [ 3.49914500e-09 2.68057206e-09 -5.54499526e-09] [ 3.69305717e-09 2.33489549e-09 -1.23430173e-09] [-4.54251699e-09 -3.75269766e-09 3.66291607e-10] [ 2.27303855e-09 -1.52842327e-10 3.25938511e-10] [ 2.54977247e-09 9.07764738e-10 1.88947894e-09] [-5.96146856e-09 -5.46174145e-09 1.88839510e-09] [ 2.27492456e-09 3.30424688e-09 3.74162864e-09] [-2.32227573e-09 2.15228070e-09 -6.52766066e-10] [-1.47141803e-09 -3.61981074e-09 1.77207646e-09]] stress = [ 1.25836554e-11 -1.70359851e-11 -8.44456863e-12 1.09826216e-11 6.39789022e-14 -1.90889764e-11] energy per atom = -7.475537580684391 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 13:46:40 -34.511361 187.2247 BFGS: 1 13:46:40 -49.273716 112.0932 BFGS: 2 13:46:40 -55.247443 92.6639 BFGS: 3 13:46:40 -60.357661 76.3364 BFGS: 4 13:46:40 -63.633302 65.1279 BFGS: 5 13:46:40 -66.165995 55.4666 BFGS: 6 13:46:40 -68.325405 46.8632 BFGS: 7 13:46:40 -70.254528 39.1391 BFGS: 8 13:46:40 -71.974156 32.6232 BFGS: 9 13:46:40 -73.482492 27.1726 BFGS: 10 13:46:40 -74.807324 22.5592 BFGS: 11 13:46:40 -75.973591 18.6201 BFGS: 12 13:46:40 -77.005028 15.3567 BFGS: 13 13:46:40 -77.856764 12.7862 BFGS: 14 13:46:40 -78.585424 10.8228 BFGS: 15 13:46:40 -79.231492 9.1868 BFGS: 16 13:46:40 -79.817205 7.9026 BFGS: 17 13:46:40 -80.359599 6.7954 BFGS: 18 13:46:40 -80.863775 5.8864 BFGS: 19 13:46:40 -81.338176 5.1019 BFGS: 20 13:46:40 -81.780813 4.4295 BFGS: 21 13:46:40 -82.196306 3.8620 BFGS: 22 13:46:40 -82.582924 3.3748 BFGS: 23 13:46:40 -82.943422 2.9642 BFGS: 24 13:46:40 -83.277096 2.6144 BFGS: 25 13:46:40 -83.586110 2.3255 BFGS: 26 13:46:40 -83.871269 2.0739 BFGS: 27 13:46:40 -84.128475 1.8469 BFGS: 28 13:46:40 -84.349402 1.7296 BFGS: 29 13:46:40 -84.540856 1.6222 BFGS: 30 13:46:40 -84.712121 1.5322 BFGS: 31 13:46:40 -84.869324 1.5089 BFGS: 32 13:46:40 -85.015329 1.4731 BFGS: 33 13:46:40 -85.152498 1.4393 BFGS: 34 13:46:40 -85.282077 1.3924 BFGS: 35 13:46:40 -85.405165 1.3493 BFGS: 36 13:46:40 -85.522611 1.3197 BFGS: 37 13:46:40 -85.635118 1.3513 BFGS: 38 13:46:40 -85.743371 1.3655 BFGS: 39 13:46:40 -85.847897 1.3654 BFGS: 40 13:46:40 -85.949245 1.3504 BFGS: 41 13:46:40 -86.047843 1.3228 BFGS: 42 13:46:40 -86.144243 1.2858 BFGS: 43 13:46:40 -86.239017 1.3635 BFGS: 44 13:46:40 -86.332548 1.4711 BFGS: 45 13:46:40 -86.425078 1.6069 BFGS: 46 13:46:40 -86.517114 1.7720 BFGS: 47 13:46:40 -86.608937 1.9636 BFGS: 48 13:46:40 -86.700877 2.1789 BFGS: 49 13:46:40 -86.793285 2.4115 BFGS: 50 13:46:40 -86.886070 2.6522 BFGS: 51 13:46:40 -86.979232 2.8960 BFGS: 52 13:46:40 -87.072539 3.1354 BFGS: 53 13:46:40 -87.165932 3.3580 BFGS: 54 13:46:40 -87.259425 3.5571 BFGS: 55 13:46:40 -87.352563 3.7217 BFGS: 56 13:46:40 -87.445282 3.8460 BFGS: 57 13:46:40 -87.537930 3.9225 BFGS: 58 13:46:40 -87.631405 3.9426 BFGS: 59 13:46:40 -87.726640 3.8998 BFGS: 60 13:46:40 -87.825291 3.7887 BFGS: 61 13:46:40 -87.926156 3.7188 BFGS: 62 13:46:40 -88.029879 3.7000 BFGS: 63 13:46:40 -88.139591 3.6163 BFGS: 64 13:46:40 -88.256379 3.4707 BFGS: 65 13:46:40 -88.379854 3.2777 BFGS: 66 13:46:40 -88.509212 3.0573 BFGS: 67 13:46:40 -88.643852 2.8249 BFGS: 68 13:46:40 -88.784150 2.5864 BFGS: 69 13:46:40 -88.929758 2.3591 BFGS: 70 13:46:40 -89.081378 2.1663 BFGS: 71 13:46:40 -89.240226 2.0219 BFGS: 72 13:46:40 -89.409233 1.9298 BFGS: 73 13:46:40 -89.597351 1.8855 BFGS: 74 13:46:40 -89.834798 2.0426 BFGS: 75 13:46:40 -90.030190 2.0360 BFGS: 76 13:46:40 -90.201290 2.0382 BFGS: 77 13:46:40 -90.355527 1.8917 BFGS: 78 13:46:40 -90.496654 1.5671 BFGS: 79 13:46:40 -90.613423 0.9555 BFGS: 80 13:46:40 -90.702496 0.7164 BFGS: 81 13:46:40 -90.762136 0.9488 BFGS: 82 13:46:40 -90.818829 1.1070 BFGS: 83 13:46:40 -90.881149 0.9003 BFGS: 84 13:46:40 -90.933446 0.6741 BFGS: 85 13:46:40 -90.975247 0.6795 BFGS: 86 13:46:40 -91.017647 0.7080 BFGS: 87 13:46:40 -91.059039 0.8287 BFGS: 88 13:46:40 -91.099673 0.8676 BFGS: 89 13:46:40 -91.135921 0.8478 BFGS: 90 13:46:40 -91.166583 0.7282 BFGS: 91 13:46:40 -91.191986 0.5108 BFGS: 92 13:46:40 -91.212109 0.5250 BFGS: 93 13:46:40 -91.239305 0.5879 BFGS: 94 13:46:40 -91.257941 0.6127 BFGS: 95 13:46:41 -91.271603 0.6091 BFGS: 96 13:46:41 -91.281900 0.6358 BFGS: 97 13:46:41 -91.290739 0.6628 BFGS: 98 13:46:41 -91.299138 0.6485 BFGS: 99 13:46:41 -91.307484 0.5927 BFGS: 100 13:46:41 -91.315741 0.4968 BFGS: 101 13:46:41 -91.323284 0.3895 BFGS: 102 13:46:41 -91.328799 0.3039 BFGS: 103 13:46:41 -91.331871 0.2832 BFGS: 104 13:46:41 -91.333617 0.2898 BFGS: 105 13:46:41 -91.334972 0.2850 BFGS: 106 13:46:41 -91.336587 0.2615 BFGS: 107 13:46:41 -91.338370 0.2119 BFGS: 108 13:46:41 -91.339930 0.1782 BFGS: 109 13:46:41 -91.340953 0.1853 BFGS: 110 13:46:41 -91.341610 0.1946 BFGS: 111 13:46:41 -91.342091 0.1968 BFGS: 112 13:46:41 -91.342572 0.1906 BFGS: 113 13:46:41 -91.343094 0.1926 BFGS: 114 13:46:41 -91.343672 0.1935 BFGS: 115 13:46:41 -91.344242 0.1803 BFGS: 116 13:46:41 -91.344762 0.1552 BFGS: 117 13:46:41 -91.345142 0.1320 BFGS: 118 13:46:41 -91.345412 0.1317 BFGS: 119 13:46:41 -91.345635 0.1402 BFGS: 120 13:46:41 -91.345849 0.1520 BFGS: 121 13:46:41 -91.346032 0.1615 BFGS: 122 13:46:41 -91.346166 0.1656 BFGS: 123 13:46:41 -91.346270 0.1646 BFGS: 124 13:46:41 -91.346390 0.1589 BFGS: 125 13:46:41 -91.346572 0.1465 BFGS: 126 13:46:41 -91.346849 0.1252 BFGS: 127 13:46:41 -91.347215 0.1064 BFGS: 128 13:46:41 -91.347603 0.0929 BFGS: 129 13:46:41 -91.347936 0.0895 BFGS: 130 13:46:41 -91.348185 0.0886 BFGS: 131 13:46:41 -91.348382 0.0832 BFGS: 132 13:46:41 -91.348570 0.0728 BFGS: 133 13:46:41 -91.348772 0.0694 BFGS: 134 13:46:41 -91.348989 0.0726 BFGS: 135 13:46:41 -91.349193 0.0784 BFGS: 136 13:46:41 -91.349361 0.0876 BFGS: 137 13:46:41 -91.349491 0.0980 BFGS: 138 13:46:41 -91.349596 0.1088 BFGS: 139 13:46:41 -91.349688 0.1190 BFGS: 140 13:46:41 -91.349761 0.1236 BFGS: 141 13:46:41 -91.349823 0.1218 BFGS: 142 13:46:41 -91.349887 0.1164 BFGS: 143 13:46:41 -91.349973 0.1089 BFGS: 144 13:46:41 -91.350091 0.1007 BFGS: 145 13:46:41 -91.350227 0.0995 BFGS: 146 13:46:41 -91.350343 0.1035 BFGS: 147 13:46:41 -91.350416 0.1080 BFGS: 148 13:46:41 -91.350463 0.1088 BFGS: 149 13:46:41 -91.350511 0.1053 BFGS: 150 13:46:41 -91.350587 0.0960 BFGS: 151 13:46:41 -91.350732 0.0867 BFGS: 152 13:46:41 -91.351020 0.0740 BFGS: 153 13:46:41 -91.351523 0.0813 BFGS: 154 13:46:41 -91.352156 0.0734 BFGS: 155 13:46:41 -91.352593 0.0479 BFGS: 156 13:46:41 -91.352725 0.0218 BFGS: 157 13:46:41 -91.352749 0.0080 BFGS: 158 13:46:41 -91.352754 0.0056 BFGS: 159 13:46:41 -91.352756 0.0056 BFGS: 160 13:46:41 -91.352761 0.0062 BFGS: 161 13:46:41 -91.352768 0.0094 BFGS: 162 13:46:41 -91.352780 0.0129 BFGS: 163 13:46:41 -91.352793 0.0112 BFGS: 164 13:46:41 -91.352801 0.0051 BFGS: 165 13:46:41 -91.352803 0.0030 BFGS: 166 13:46:41 -91.352804 0.0026 BFGS: 167 13:46:41 -91.352805 0.0023 BFGS: 168 13:46:41 -91.352805 0.0023 BFGS: 169 13:46:41 -91.352806 0.0027 BFGS: 170 13:46:41 -91.352807 0.0035 BFGS: 171 13:46:41 -91.352808 0.0035 BFGS: 172 13:46:41 -91.352810 0.0031 BFGS: 173 13:46:41 -91.352810 0.0013 BFGS: 174 13:46:41 -91.352811 0.0005 BFGS: 175 13:46:41 -91.352811 0.0005 BFGS: 176 13:46:41 -91.352811 0.0006 BFGS: 177 13:46:41 -91.352811 0.0007 BFGS: 178 13:46:41 -91.352811 0.0008 BFGS: 179 13:46:41 -91.352811 0.0010 BFGS: 180 13:46:41 -91.352811 0.0010 BFGS: 181 13:46:41 -91.352811 0.0007 BFGS: 182 13:46:41 -91.352811 0.0002 BFGS: 183 13:46:41 -91.352811 0.0001 BFGS: 184 13:46:41 -91.352811 0.0000 BFGS: 185 13:46:41 -91.352811 0.0000 BFGS: 186 13:46:41 -91.352811 0.0000 BFGS: 187 13:46:41 -91.352811 0.0000 BFGS: 188 13:46:41 -91.352811 0.0000 BFGS: 189 13:46:41 -91.352811 0.0000 BFGS: 190 13:46:41 -91.352811 0.0000 BFGS: 191 13:46:42 -91.352811 0.0000 Minimization converged after 191 steps. Maximum force component: 6.182347135437156e-09 eV/Angstrom Maximum stress component: 5.968744443011739e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.04790061 0.01411061 0.29420439] [0.38630939 0.35251939 0.45579561] [0.88630939 0.35251939 0.54420439] [0.54790061 0.51411061 0.79420439] [0.54790061 0.01411061 0.70579561] [0.88630939 0.85251939 0.95579561] [0.04790061 0.51411061 0.20579561] [0.38630939 0.85251939 0.04420439] [0.092105 0.808315 0.125 ] [0.592105 0.808315 0.875 ] [0.092105 0.308315 0.375 ] [0.592105 0.308315 0.625 ]] cellpar = Cell([[5.11280967549707, 0.04026828995131573, 0.02989581051202186], [-0.32726195295442473, 5.09797860785083, -0.21645277697529394], [-0.04335928620274611, 0.29518013634086965, 7.017751801697822]]) forces = [[-2.65994529e-09 -6.43179120e-10 2.03993908e-09] [ 1.80183908e-10 1.14247756e-10 -2.56085721e-10] [ 9.70177771e-10 6.96904665e-11 1.10247026e-09] [-6.81302006e-10 3.88328582e-10 2.98673140e-09] [-4.14338218e-10 3.74469346e-09 -1.15218996e-09] [-8.29008411e-10 4.10841885e-10 1.82538176e-09] [ 1.59029143e-10 1.03897878e-09 -3.56571738e-10] [ 2.70771226e-09 -5.48631407e-10 -3.96552374e-10] [-9.64464322e-10 4.43872762e-10 -8.85195749e-10] [ 1.00059556e-09 -2.73829928e-09 -6.18234714e-09] [ 3.02901600e-09 -1.81641373e-09 7.40926480e-10] [-2.49765361e-09 -4.64131186e-10 5.33493437e-10]] stress = [-5.96874444e-11 2.00225354e-11 7.07155839e-12 -4.40172546e-12 2.12390391e-11 3.01435945e-11] energy per atom = -7.612734265888832 =============================================== 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. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_aP12_2_4i_2i. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_tI12_122_d_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.