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 16:03:13 -84.465766 4.217103 BFGS: 1 16:03:13 -85.065147 1.700251 BFGS: 2 16:03:13 -85.242847 0.766541 BFGS: 3 16:03:13 -85.283421 0.689502 BFGS: 4 16:03:13 -85.391913 0.743686 BFGS: 5 16:03:13 -85.461785 0.903693 BFGS: 6 16:03:13 -85.517810 0.836160 BFGS: 7 16:03:13 -85.564141 0.638072 BFGS: 8 16:03:13 -85.600693 0.609174 BFGS: 9 16:03:13 -85.629610 0.490657 BFGS: 10 16:03:13 -85.654138 0.338560 BFGS: 11 16:03:14 -85.673160 0.374853 BFGS: 12 16:03:14 -85.691784 0.322856 BFGS: 13 16:03:14 -85.702630 0.248154 BFGS: 14 16:03:14 -85.715327 0.305665 BFGS: 15 16:03:14 -85.734645 0.529681 BFGS: 16 16:03:14 -85.754757 0.708480 BFGS: 17 16:03:14 -85.775919 0.921172 BFGS: 18 16:03:14 -85.797557 1.184640 BFGS: 19 16:03:14 -85.819580 1.485246 BFGS: 20 16:03:14 -85.843768 1.794982 BFGS: 21 16:03:14 -85.875445 2.028279 BFGS: 22 16:03:14 -85.920126 2.112723 BFGS: 23 16:03:14 -85.980246 2.042073 BFGS: 24 16:03:14 -86.050551 1.876553 BFGS: 25 16:03:14 -86.130958 1.629727 BFGS: 26 16:03:14 -86.210318 1.328946 BFGS: 27 16:03:14 -86.288511 1.180650 BFGS: 28 16:03:14 -86.356152 1.168777 BFGS: 29 16:03:14 -86.438697 0.971553 BFGS: 30 16:03:14 -86.495154 0.989538 BFGS: 31 16:03:14 -86.573101 0.722403 BFGS: 32 16:03:14 -86.625457 0.683747 BFGS: 33 16:03:14 -86.682875 0.617575 BFGS: 34 16:03:14 -86.728553 0.554596 BFGS: 35 16:03:14 -86.775328 0.663192 BFGS: 36 16:03:14 -86.816609 0.727410 BFGS: 37 16:03:14 -86.860786 0.791725 BFGS: 38 16:03:14 -86.901877 0.775683 BFGS: 39 16:03:14 -86.945719 0.769536 BFGS: 40 16:03:14 -86.987169 0.702646 BFGS: 41 16:03:14 -87.030589 0.653783 BFGS: 42 16:03:14 -87.070222 0.671332 BFGS: 43 16:03:14 -87.109966 0.686787 BFGS: 44 16:03:15 -87.145745 0.675732 BFGS: 45 16:03:15 -87.180450 0.660526 BFGS: 46 16:03:15 -87.211921 0.631029 BFGS: 47 16:03:15 -87.242730 0.594303 BFGS: 48 16:03:15 -87.270374 0.553028 BFGS: 49 16:03:15 -87.296831 0.511674 BFGS: 50 16:03:15 -87.321256 0.469690 BFGS: 51 16:03:15 -87.344673 0.427034 BFGS: 52 16:03:15 -87.366499 0.384497 BFGS: 53 16:03:15 -87.387388 0.342051 BFGS: 54 16:03:15 -87.406936 0.308434 BFGS: 55 16:03:15 -87.425557 0.311853 BFGS: 56 16:03:15 -87.442700 0.303579 BFGS: 57 16:03:16 -87.459010 0.279307 BFGS: 58 16:03:16 -87.473143 0.274863 BFGS: 59 16:03:16 -87.485923 0.290044 BFGS: 60 16:03:16 -87.496161 0.322721 BFGS: 61 16:03:16 -87.506106 0.324895 BFGS: 62 16:03:16 -87.514941 0.348653 BFGS: 63 16:03:16 -87.529191 0.309937 BFGS: 64 16:03:16 -87.542298 0.314604 BFGS: 65 16:03:16 -87.552843 0.290557 BFGS: 66 16:03:16 -87.562137 0.229617 BFGS: 67 16:03:16 -87.574254 0.196812 BFGS: 68 16:03:16 -87.584853 0.248655 BFGS: 69 16:03:16 -87.594192 0.291699 BFGS: 70 16:03:16 -87.602853 0.316924 BFGS: 71 16:03:16 -87.611586 0.331150 BFGS: 72 16:03:16 -87.619963 0.346568 BFGS: 73 16:03:16 -87.628194 0.357711 BFGS: 74 16:03:16 -87.636400 0.367664 BFGS: 75 16:03:16 -87.644639 0.376805 BFGS: 76 16:03:16 -87.652890 0.387766 BFGS: 77 16:03:17 -87.661027 0.397623 BFGS: 78 16:03:17 -87.669274 0.402766 BFGS: 79 16:03:17 -87.677552 0.410247 BFGS: 80 16:03:17 -87.685902 0.416047 BFGS: 81 16:03:17 -87.694293 0.425624 BFGS: 82 16:03:17 -87.702736 0.433732 BFGS: 83 16:03:17 -87.711242 0.443823 BFGS: 84 16:03:17 -87.719848 0.452761 BFGS: 85 16:03:17 -87.728523 0.464064 BFGS: 86 16:03:17 -87.737283 0.473942 BFGS: 87 16:03:17 -87.746081 0.486882 BFGS: 88 16:03:17 -87.755078 0.496892 BFGS: 89 16:03:17 -87.764416 0.507656 BFGS: 90 16:03:17 -87.774019 0.538205 BFGS: 91 16:03:17 -87.783727 0.573115 BFGS: 92 16:03:17 -87.793521 0.603368 BFGS: 93 16:03:17 -87.803466 0.630078 BFGS: 94 16:03:17 -87.813880 0.646983 BFGS: 95 16:03:17 -87.824686 0.664821 BFGS: 96 16:03:17 -87.835888 0.671025 BFGS: 97 16:03:17 -87.847398 0.675296 BFGS: 98 16:03:17 -87.858803 0.664810 BFGS: 99 16:03:17 -87.870904 0.636529 BFGS: 100 16:03:17 -87.883043 0.597607 BFGS: 101 16:03:17 -87.895605 0.538232 BFGS: 102 16:03:17 -87.907085 0.488660 BFGS: 103 16:03:17 -87.918071 0.438872 BFGS: 104 16:03:17 -87.927854 0.392238 BFGS: 105 16:03:17 -87.937923 0.379403 BFGS: 106 16:03:17 -87.947138 0.383465 BFGS: 107 16:03:17 -87.956311 0.379504 BFGS: 108 16:03:17 -87.965593 0.376633 BFGS: 109 16:03:17 -87.974907 0.377830 BFGS: 110 16:03:17 -87.984335 0.374029 BFGS: 111 16:03:17 -87.993813 0.374916 BFGS: 112 16:03:17 -88.003394 0.373877 BFGS: 113 16:03:17 -88.012949 0.380532 BFGS: 114 16:03:17 -88.023113 0.387445 BFGS: 115 16:03:17 -88.033933 0.390323 BFGS: 116 16:03:17 -88.044990 0.394343 BFGS: 117 16:03:17 -88.056272 0.392743 BFGS: 118 16:03:17 -88.067557 0.391869 BFGS: 119 16:03:17 -88.078779 0.386599 BFGS: 120 16:03:17 -88.089823 0.383070 BFGS: 121 16:03:17 -88.100860 0.378770 BFGS: 122 16:03:17 -88.111812 0.384062 BFGS: 123 16:03:17 -88.122776 0.382652 BFGS: 124 16:03:17 -88.133695 0.386902 BFGS: 125 16:03:17 -88.145084 0.389653 BFGS: 126 16:03:17 -88.156220 0.388405 BFGS: 127 16:03:17 -88.167981 0.401801 BFGS: 128 16:03:17 -88.179368 0.390255 BFGS: 129 16:03:17 -88.192627 0.435562 BFGS: 130 16:03:17 -88.204683 0.395236 BFGS: 131 16:03:17 -88.218123 0.449296 BFGS: 132 16:03:17 -88.230568 0.411881 BFGS: 133 16:03:17 -88.243395 0.445859 BFGS: 134 16:03:17 -88.255638 0.412530 BFGS: 135 16:03:17 -88.267706 0.436075 BFGS: 136 16:03:17 -88.279588 0.404010 BFGS: 137 16:03:17 -88.290975 0.426554 BFGS: 138 16:03:17 -88.302363 0.393295 BFGS: 139 16:03:17 -88.313164 0.406389 BFGS: 140 16:03:17 -88.324169 0.378451 BFGS: 141 16:03:17 -88.334462 0.381937 BFGS: 142 16:03:17 -88.344708 0.363067 BFGS: 143 16:03:17 -88.353989 0.351223 BFGS: 144 16:03:17 -88.363215 0.331617 BFGS: 145 16:03:17 -88.372168 0.300417 BFGS: 146 16:03:17 -88.380599 0.288637 BFGS: 147 16:03:17 -88.388845 0.261580 BFGS: 148 16:03:17 -88.397457 0.317464 BFGS: 149 16:03:18 -88.405004 0.407499 BFGS: 150 16:03:18 -88.415247 0.355555 BFGS: 151 16:03:18 -88.423834 0.247228 BFGS: 152 16:03:18 -88.431783 0.232946 BFGS: 153 16:03:18 -88.441333 0.280145 BFGS: 154 16:03:18 -88.450665 0.253418 BFGS: 155 16:03:18 -88.460977 0.235915 BFGS: 156 16:03:18 -88.469875 0.269452 BFGS: 157 16:03:18 -88.475934 0.281599 BFGS: 158 16:03:18 -88.481698 0.258690 BFGS: 159 16:03:18 -88.486078 0.211227 BFGS: 160 16:03:18 -88.489557 0.154470 BFGS: 161 16:03:18 -88.492012 0.143050 BFGS: 162 16:03:18 -88.494539 0.135884 BFGS: 163 16:03:18 -88.496333 0.136008 BFGS: 164 16:03:18 -88.497786 0.085971 BFGS: 165 16:03:18 -88.498698 0.072297 BFGS: 166 16:03:18 -88.499205 0.071443 BFGS: 167 16:03:18 -88.499637 0.074510 BFGS: 168 16:03:18 -88.500113 0.072772 BFGS: 169 16:03:18 -88.500681 0.064405 BFGS: 170 16:03:18 -88.501337 0.068291 BFGS: 171 16:03:18 -88.501966 0.065948 BFGS: 172 16:03:18 -88.502403 0.053260 BFGS: 173 16:03:18 -88.502642 0.035703 BFGS: 174 16:03:18 -88.502764 0.025422 BFGS: 175 16:03:18 -88.502842 0.019050 BFGS: 176 16:03:18 -88.502909 0.020887 BFGS: 177 16:03:18 -88.502988 0.024357 BFGS: 178 16:03:18 -88.503103 0.027178 BFGS: 179 16:03:18 -88.503249 0.029251 BFGS: 180 16:03:18 -88.503383 0.031360 BFGS: 181 16:03:18 -88.503466 0.025423 BFGS: 182 16:03:18 -88.503518 0.018088 BFGS: 183 16:03:18 -88.503560 0.014552 BFGS: 184 16:03:18 -88.503595 0.014525 BFGS: 185 16:03:18 -88.503621 0.011909 BFGS: 186 16:03:18 -88.503638 0.009396 BFGS: 187 16:03:18 -88.503649 0.005885 BFGS: 188 16:03:18 -88.503655 0.004915 BFGS: 189 16:03:18 -88.503659 0.003908 BFGS: 190 16:03:18 -88.503661 0.005394 BFGS: 191 16:03:18 -88.503664 0.005389 BFGS: 192 16:03:18 -88.503667 0.004136 BFGS: 193 16:03:18 -88.503669 0.002829 BFGS: 194 16:03:18 -88.503670 0.002954 BFGS: 195 16:03:18 -88.503670 0.002596 BFGS: 196 16:03:18 -88.503671 0.002257 BFGS: 197 16:03:18 -88.503672 0.002724 BFGS: 198 16:03:18 -88.503673 0.002856 BFGS: 199 16:03:18 -88.503674 0.002768 BFGS: 200 16:03:18 -88.503675 0.002929 BFGS: 201 16:03:18 -88.503677 0.002788 BFGS: 202 16:03:18 -88.503678 0.002614 BFGS: 203 16:03:18 -88.503678 0.002151 BFGS: 204 16:03:18 -88.503679 0.001405 BFGS: 205 16:03:18 -88.503679 0.001129 BFGS: 206 16:03:18 -88.503679 0.001156 BFGS: 207 16:03:18 -88.503679 0.001154 BFGS: 208 16:03:18 -88.503679 0.001132 BFGS: 209 16:03:18 -88.503680 0.001425 BFGS: 210 16:03:18 -88.503680 0.001862 BFGS: 211 16:03:18 -88.503681 0.001936 BFGS: 212 16:03:18 -88.503681 0.002112 BFGS: 213 16:03:18 -88.503682 0.002081 BFGS: 214 16:03:18 -88.503682 0.001588 BFGS: 215 16:03:18 -88.503682 0.000996 BFGS: 216 16:03:18 -88.503683 0.000350 BFGS: 217 16:03:18 -88.503683 0.000081 BFGS: 218 16:03:18 -88.503683 0.000023 BFGS: 219 16:03:18 -88.503683 0.000008 BFGS: 220 16:03:18 -88.503683 0.000004 BFGS: 221 16:03:18 -88.503683 0.000002 BFGS: 222 16:03:18 -88.503683 0.000001 BFGS: 223 16:03:18 -88.503683 0.000000 BFGS: 224 16:03:18 -88.503683 0.000000 BFGS: 225 16:03:18 -88.503683 0.000000 BFGS: 226 16:03:18 -88.503683 0.000000 BFGS: 227 16:03:18 -88.503683 0.000000 BFGS: 228 16:03:18 -88.503683 0.000000 Minimization converged after 228 steps. Maximum force component: 5.654759695659543e-09 eV/Angstrom Maximum stress component: 6.164025569918905e-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([[6.640840981937666, 1.5337133067294295, 1.3270569938007353], [-0.3823253227194278, 5.204252013885761, 0.6205034757969405], [1.221490171955016, 1.1389984194496758, 6.95083144491292]]) forces = [[-2.99473848e-09 6.53636308e-10 1.10655239e-09] [ 3.41913462e-09 -1.15316553e-09 -3.34637431e-09] [ 1.69292801e-09 3.72174759e-10 -2.89620430e-09] [ 6.46691319e-10 -6.29179304e-11 2.77863546e-10] [-6.67574544e-10 1.47306735e-10 6.99919074e-11] [ 4.72302002e-10 3.10027404e-09 1.70341656e-09] [ 1.90314253e-09 6.55563346e-11 3.32934108e-10] [-5.30293695e-10 -1.48265840e-09 -2.46837711e-10] [-1.67065107e-09 1.86582598e-09 1.49668477e-10] [-1.37236284e-09 -2.50504505e-10 -1.02234411e-09] [ 2.60276738e-09 -6.03472947e-10 -1.78342455e-09] [-3.50134512e-09 -2.65205214e-09 5.65475970e-09]] stress = [ 6.16402557e-11 -5.46026679e-11 1.92663878e-11 -3.10819696e-12 -2.93092725e-12 -8.40432858e-12] energy per atom = -7.375306877552492 =============================================== ==== 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 16:03:20 -45.092595 15.556933 BFGS: 1 16:03:20 -50.091205 13.047737 BFGS: 2 16:03:20 -54.317608 10.360706 BFGS: 3 16:03:20 -57.489294 7.899726 BFGS: 4 16:03:20 -59.753151 5.754057 BFGS: 5 16:03:20 -61.378601 3.977808 BFGS: 6 16:03:20 -62.456685 2.623411 BFGS: 7 16:03:20 -63.104943 2.133467 BFGS: 8 16:03:20 -63.539051 1.902343 BFGS: 9 16:03:20 -63.873196 1.910254 BFGS: 10 16:03:20 -64.163280 2.000181 BFGS: 11 16:03:20 -64.448760 2.105177 BFGS: 12 16:03:20 -64.729189 2.214543 BFGS: 13 16:03:20 -65.012670 2.331216 BFGS: 14 16:03:20 -65.300624 2.457523 BFGS: 15 16:03:20 -65.591789 2.595817 BFGS: 16 16:03:20 -65.881677 2.748967 BFGS: 17 16:03:20 -66.162776 2.899142 BFGS: 18 16:03:20 -66.427821 3.027344 BFGS: 19 16:03:20 -66.689072 3.161541 BFGS: 20 16:03:20 -66.949372 3.316242 BFGS: 21 16:03:20 -67.200689 3.489707 BFGS: 22 16:03:20 -67.431341 3.664037 BFGS: 23 16:03:20 -67.647341 3.826296 BFGS: 24 16:03:20 -67.853155 3.986217 BFGS: 25 16:03:20 -68.092933 4.148188 BFGS: 26 16:03:20 -68.393299 4.321298 BFGS: 27 16:03:21 -68.828095 4.514111 BFGS: 28 16:03:21 -69.485145 4.729886 BFGS: 29 16:03:21 -70.416969 4.967970 BFGS: 30 16:03:21 -71.574873 5.201965 BFGS: 31 16:03:21 -72.871384 5.314670 BFGS: 32 16:03:21 -74.146856 5.112923 BFGS: 33 16:03:21 -75.281082 4.361490 BFGS: 34 16:03:21 -76.339224 2.999302 BFGS: 35 16:03:21 -77.174133 3.047103 BFGS: 36 16:03:21 -77.843040 3.431644 BFGS: 37 16:03:21 -78.431472 3.897139 BFGS: 38 16:03:21 -79.009628 4.240015 BFGS: 39 16:03:21 -79.571025 4.649189 BFGS: 40 16:03:21 -80.050953 3.838060 BFGS: 41 16:03:21 -80.429587 2.553997 BFGS: 42 16:03:21 -80.731846 2.612077 BFGS: 43 16:03:21 -80.990007 3.044663 BFGS: 44 16:03:21 -81.266771 3.027211 BFGS: 45 16:03:21 -81.526542 3.049916 BFGS: 46 16:03:21 -81.787148 2.973019 BFGS: 47 16:03:21 -82.041612 2.892937 BFGS: 48 16:03:21 -82.297034 2.755076 BFGS: 49 16:03:21 -82.550631 2.589723 BFGS: 50 16:03:21 -82.807327 2.458328 BFGS: 51 16:03:21 -83.065413 2.740721 BFGS: 52 16:03:22 -83.322521 2.983289 BFGS: 53 16:03:22 -83.574462 3.170596 BFGS: 54 16:03:22 -83.821216 3.270465 BFGS: 55 16:03:22 -84.031286 3.275288 BFGS: 56 16:03:22 -84.216043 3.197993 BFGS: 57 16:03:22 -84.379283 3.061890 BFGS: 58 16:03:22 -84.524870 2.776349 BFGS: 59 16:03:22 -84.661383 2.362948 BFGS: 60 16:03:22 -84.779203 1.461470 BFGS: 61 16:03:22 -84.852892 0.934511 BFGS: 62 16:03:22 -84.911127 0.602371 BFGS: 63 16:03:22 -84.936042 0.688252 BFGS: 64 16:03:22 -84.957537 0.582824 BFGS: 65 16:03:22 -84.972783 0.448746 BFGS: 66 16:03:22 -84.979722 0.407308 BFGS: 67 16:03:22 -84.987101 0.384697 BFGS: 68 16:03:22 -85.000486 0.464193 BFGS: 69 16:03:22 -85.020848 0.572243 BFGS: 70 16:03:22 -85.040520 0.576585 BFGS: 71 16:03:22 -85.060406 0.445825 BFGS: 72 16:03:22 -85.079085 0.355127 BFGS: 73 16:03:22 -85.094289 0.333882 BFGS: 74 16:03:22 -85.106825 0.449516 BFGS: 75 16:03:22 -85.127544 0.606694 BFGS: 76 16:03:22 -85.151715 0.662751 BFGS: 77 16:03:22 -85.177794 0.655541 BFGS: 78 16:03:22 -85.214402 0.587065 BFGS: 79 16:03:22 -85.245387 0.625156 BFGS: 80 16:03:22 -85.282047 0.646224 BFGS: 81 16:03:22 -85.313678 0.679585 BFGS: 82 16:03:22 -85.348958 0.615836 BFGS: 83 16:03:22 -85.377770 0.663636 BFGS: 84 16:03:22 -85.416342 0.686159 BFGS: 85 16:03:22 -85.449569 0.735288 BFGS: 86 16:03:22 -85.484571 0.772898 BFGS: 87 16:03:22 -85.522913 0.761883 BFGS: 88 16:03:22 -85.563795 0.758162 BFGS: 89 16:03:23 -85.607570 0.744407 BFGS: 90 16:03:23 -85.654546 0.738034 BFGS: 91 16:03:23 -85.702112 0.758617 BFGS: 92 16:03:23 -85.755391 0.695627 BFGS: 93 16:03:23 -85.800859 0.738463 BFGS: 94 16:03:23 -85.855004 0.798956 BFGS: 95 16:03:23 -85.899460 0.839349 BFGS: 96 16:03:23 -85.949271 0.853285 BFGS: 97 16:03:23 -85.990862 0.857633 BFGS: 98 16:03:23 -86.034448 0.800854 BFGS: 99 16:03:23 -86.065922 0.746244 BFGS: 100 16:03:23 -86.097533 0.650491 BFGS: 101 16:03:23 -86.117367 0.678514 BFGS: 102 16:03:23 -86.139425 0.378277 BFGS: 103 16:03:23 -86.148925 0.379712 BFGS: 104 16:03:23 -86.156385 0.305778 BFGS: 105 16:03:23 -86.163237 0.333206 BFGS: 106 16:03:23 -86.170641 0.389304 BFGS: 107 16:03:23 -86.177202 0.395045 BFGS: 108 16:03:23 -86.184885 0.330819 BFGS: 109 16:03:23 -86.190706 0.286408 BFGS: 110 16:03:23 -86.195112 0.260813 BFGS: 111 16:03:23 -86.199043 0.219550 BFGS: 112 16:03:23 -86.203147 0.241835 BFGS: 113 16:03:23 -86.207304 0.305821 BFGS: 114 16:03:23 -86.212552 0.356381 BFGS: 115 16:03:23 -86.220180 0.398261 BFGS: 116 16:03:23 -86.228995 0.382003 BFGS: 117 16:03:23 -86.238156 0.379894 BFGS: 118 16:03:24 -86.247671 0.402333 BFGS: 119 16:03:24 -86.256890 0.389482 BFGS: 120 16:03:24 -86.265906 0.354950 BFGS: 121 16:03:24 -86.273884 0.303266 BFGS: 122 16:03:24 -86.281420 0.304792 BFGS: 123 16:03:24 -86.288508 0.304232 BFGS: 124 16:03:24 -86.299425 0.315630 BFGS: 125 16:03:24 -86.310171 0.320689 BFGS: 126 16:03:24 -86.319820 0.329530 BFGS: 127 16:03:24 -86.328134 0.333356 BFGS: 128 16:03:24 -86.335876 0.340088 BFGS: 129 16:03:24 -86.342981 0.342030 BFGS: 130 16:03:24 -86.349411 0.343425 BFGS: 131 16:03:24 -86.355588 0.364076 BFGS: 132 16:03:24 -86.361849 0.406972 BFGS: 133 16:03:24 -86.368187 0.447029 BFGS: 134 16:03:24 -86.374796 0.484688 BFGS: 135 16:03:24 -86.381554 0.520604 BFGS: 136 16:03:24 -86.388429 0.555542 BFGS: 137 16:03:24 -86.395706 0.590573 BFGS: 138 16:03:24 -86.403638 0.623754 BFGS: 139 16:03:24 -86.412261 0.655731 BFGS: 140 16:03:24 -86.421529 0.685604 BFGS: 141 16:03:24 -86.431144 0.712646 BFGS: 142 16:03:24 -86.440473 0.737665 BFGS: 143 16:03:24 -86.450049 0.761071 BFGS: 144 16:03:24 -86.459563 0.773103 BFGS: 145 16:03:24 -86.469349 0.782024 BFGS: 146 16:03:24 -86.479731 0.784885 BFGS: 147 16:03:24 -86.490568 0.784724 BFGS: 148 16:03:24 -86.501764 0.769146 BFGS: 149 16:03:24 -86.513214 0.747175 BFGS: 150 16:03:24 -86.524228 0.720974 BFGS: 151 16:03:24 -86.534598 0.689910 BFGS: 152 16:03:24 -86.544554 0.656531 BFGS: 153 16:03:24 -86.554169 0.621097 BFGS: 154 16:03:25 -86.563664 0.584220 BFGS: 155 16:03:25 -86.573081 0.546644 BFGS: 156 16:03:25 -86.582064 0.519628 BFGS: 157 16:03:25 -86.590902 0.491820 BFGS: 158 16:03:25 -86.599710 0.461416 BFGS: 159 16:03:25 -86.608517 0.428845 BFGS: 160 16:03:25 -86.617380 0.391026 BFGS: 161 16:03:25 -86.626037 0.351613 BFGS: 162 16:03:25 -86.634522 0.312182 BFGS: 163 16:03:25 -86.642852 0.279691 BFGS: 164 16:03:25 -86.650679 0.259294 BFGS: 165 16:03:25 -86.658147 0.246502 BFGS: 166 16:03:25 -86.665268 0.231392 BFGS: 167 16:03:25 -86.672149 0.214259 BFGS: 168 16:03:25 -86.678769 0.215350 BFGS: 169 16:03:25 -86.685333 0.219282 BFGS: 170 16:03:25 -86.691806 0.300397 BFGS: 171 16:03:25 -86.697095 0.296641 BFGS: 172 16:03:25 -86.702016 0.309580 BFGS: 173 16:03:25 -86.706314 0.275872 BFGS: 174 16:03:25 -86.710033 0.230514 BFGS: 175 16:03:25 -86.712978 0.192529 BFGS: 176 16:03:25 -86.715324 0.161565 BFGS: 177 16:03:25 -86.717197 0.154785 BFGS: 178 16:03:25 -86.718834 0.173590 BFGS: 179 16:03:25 -86.720797 0.184370 BFGS: 180 16:03:25 -86.724921 0.185470 BFGS: 181 16:03:25 -86.730795 0.243247 BFGS: 182 16:03:25 -86.734138 0.181434 BFGS: 183 16:03:25 -86.736252 0.150708 BFGS: 184 16:03:25 -86.737703 0.142493 BFGS: 185 16:03:25 -86.738681 0.157741 BFGS: 186 16:03:25 -86.740979 0.178200 BFGS: 187 16:03:25 -86.743435 0.193252 BFGS: 188 16:03:25 -86.745555 0.184857 BFGS: 189 16:03:26 -86.747447 0.200172 BFGS: 190 16:03:26 -86.749220 0.191316 BFGS: 191 16:03:26 -86.750619 0.177527 BFGS: 192 16:03:26 -86.752127 0.141391 BFGS: 193 16:03:26 -86.753343 0.137850 BFGS: 194 16:03:26 -86.754860 0.157728 BFGS: 195 16:03:26 -86.756668 0.220252 BFGS: 196 16:03:26 -86.758037 0.216114 BFGS: 197 16:03:26 -86.759272 0.225981 BFGS: 198 16:03:26 -86.760557 0.238624 BFGS: 199 16:03:26 -86.761923 0.238607 BFGS: 200 16:03:26 -86.763502 0.239696 BFGS: 201 16:03:26 -86.765050 0.241843 BFGS: 202 16:03:26 -86.768656 0.257908 BFGS: 203 16:03:26 -86.772316 0.193745 BFGS: 204 16:03:26 -86.776766 0.196523 BFGS: 205 16:03:26 -86.780997 0.190662 BFGS: 206 16:03:26 -86.784969 0.217115 BFGS: 207 16:03:26 -86.788722 0.256256 BFGS: 208 16:03:26 -86.791436 0.292003 BFGS: 209 16:03:26 -86.793055 0.304061 BFGS: 210 16:03:26 -86.794264 0.299584 BFGS: 211 16:03:26 -86.795184 0.285776 BFGS: 212 16:03:26 -86.796318 0.262145 BFGS: 213 16:03:26 -86.797430 0.236985 BFGS: 214 16:03:26 -86.798378 0.217865 BFGS: 215 16:03:26 -86.799173 0.206894 BFGS: 216 16:03:26 -86.800084 0.209679 BFGS: 217 16:03:26 -86.801228 0.236713 BFGS: 218 16:03:26 -86.802499 0.263943 BFGS: 219 16:03:26 -86.803614 0.278157 BFGS: 220 16:03:26 -86.804510 0.277155 BFGS: 221 16:03:26 -86.805440 0.271113 BFGS: 222 16:03:26 -86.806557 0.263612 BFGS: 223 16:03:26 -86.808209 0.253817 BFGS: 224 16:03:26 -86.810641 0.264195 BFGS: 225 16:03:26 -86.813238 0.288309 BFGS: 226 16:03:26 -86.816521 0.307611 BFGS: 227 16:03:26 -86.819611 0.295677 BFGS: 228 16:03:27 -86.822969 0.281314 BFGS: 229 16:03:27 -86.825288 0.247031 BFGS: 230 16:03:27 -86.826916 0.240520 BFGS: 231 16:03:27 -86.828304 0.243106 BFGS: 232 16:03:27 -86.830662 0.251010 BFGS: 233 16:03:27 -86.834419 0.270172 BFGS: 234 16:03:27 -86.838419 0.288568 BFGS: 235 16:03:27 -86.842297 0.300279 BFGS: 236 16:03:27 -86.846064 0.308028 BFGS: 237 16:03:27 -86.849817 0.313450 BFGS: 238 16:03:27 -86.853596 0.316966 BFGS: 239 16:03:27 -86.857411 0.319073 BFGS: 240 16:03:27 -86.861269 0.319929 BFGS: 241 16:03:27 -86.865168 0.324662 BFGS: 242 16:03:27 -86.869106 0.329954 BFGS: 243 16:03:27 -86.873077 0.334113 BFGS: 244 16:03:27 -86.877073 0.337214 BFGS: 245 16:03:27 -86.881087 0.339286 BFGS: 246 16:03:27 -86.885106 0.340361 BFGS: 247 16:03:27 -86.889134 0.340126 BFGS: 248 16:03:27 -86.893196 0.339026 BFGS: 249 16:03:27 -86.897230 0.336960 BFGS: 250 16:03:27 -86.901210 0.333872 BFGS: 251 16:03:27 -86.905474 0.330903 BFGS: 252 16:03:27 -86.909976 0.326131 BFGS: 253 16:03:27 -86.914109 0.317915 BFGS: 254 16:03:27 -86.918249 0.309988 BFGS: 255 16:03:27 -86.921980 0.299071 BFGS: 256 16:03:27 -86.925643 0.289156 BFGS: 257 16:03:27 -86.928939 0.277433 BFGS: 258 16:03:27 -86.932182 0.273966 BFGS: 259 16:03:27 -86.935112 0.269821 BFGS: 260 16:03:27 -86.937999 0.265806 BFGS: 261 16:03:27 -86.940608 0.260226 BFGS: 262 16:03:27 -86.943174 0.254067 BFGS: 263 16:03:27 -86.945448 0.246896 BFGS: 264 16:03:27 -86.947723 0.238745 BFGS: 265 16:03:27 -86.949715 0.230723 BFGS: 266 16:03:27 -86.951758 0.220613 BFGS: 267 16:03:27 -86.953549 0.212638 BFGS: 268 16:03:27 -86.955422 0.200945 BFGS: 269 16:03:27 -86.957103 0.193889 BFGS: 270 16:03:27 -86.958884 0.181320 BFGS: 271 16:03:27 -86.960522 0.174698 BFGS: 272 16:03:27 -86.962292 0.172990 BFGS: 273 16:03:27 -86.963922 0.175490 BFGS: 274 16:03:27 -86.965634 0.177313 BFGS: 275 16:03:27 -86.967248 0.179310 BFGS: 276 16:03:27 -86.968952 0.180548 BFGS: 277 16:03:27 -86.970644 0.182135 BFGS: 278 16:03:27 -86.972403 0.182889 BFGS: 279 16:03:27 -86.974175 0.183213 BFGS: 280 16:03:27 -86.976015 0.183207 BFGS: 281 16:03:27 -86.977867 0.182973 BFGS: 282 16:03:27 -86.979791 0.182262 BFGS: 283 16:03:27 -86.981738 0.181373 BFGS: 284 16:03:27 -86.983761 0.180111 BFGS: 285 16:03:28 -86.985790 0.178744 BFGS: 286 16:03:28 -86.987884 0.177140 BFGS: 287 16:03:28 -86.989973 0.175409 BFGS: 288 16:03:28 -86.992134 0.173371 BFGS: 289 16:03:28 -86.994266 0.171194 BFGS: 290 16:03:28 -86.996480 0.168717 BFGS: 291 16:03:28 -86.998633 0.166119 BFGS: 292 16:03:28 -87.000879 0.163236 BFGS: 293 16:03:28 -87.003040 0.160244 BFGS: 294 16:03:28 -87.005289 0.156992 BFGS: 295 16:03:28 -87.007448 0.153575 BFGS: 296 16:03:28 -87.009667 0.149890 BFGS: 297 16:03:28 -87.011801 0.146134 BFGS: 298 16:03:28 -87.013987 0.142257 BFGS: 299 16:03:28 -87.016095 0.138640 BFGS: 300 16:03:28 -87.018196 0.134926 BFGS: 301 16:03:28 -87.020237 0.131235 BFGS: 302 16:03:28 -87.022269 0.127458 BFGS: 303 16:03:28 -87.024252 0.123791 BFGS: 304 16:03:28 -87.026255 0.120406 BFGS: 305 16:03:28 -87.028827 0.117499 BFGS: 306 16:03:28 -87.032010 0.113743 BFGS: 307 16:03:28 -87.035736 0.110753 BFGS: 308 16:03:28 -87.039781 0.106826 BFGS: 309 16:03:28 -87.043480 0.209609 BFGS: 310 16:03:28 -87.048535 0.169266 BFGS: 311 16:03:28 -87.053612 0.193354 BFGS: 312 16:03:28 -87.059085 0.138162 BFGS: 313 16:03:28 -87.064522 0.143381 BFGS: 314 16:03:28 -87.070442 0.152352 BFGS: 315 16:03:28 -87.076389 0.223060 BFGS: 316 16:03:28 -87.082720 0.288238 BFGS: 317 16:03:28 -87.089658 0.338800 BFGS: 318 16:03:28 -87.097229 0.365432 BFGS: 319 16:03:28 -87.105429 0.372076 BFGS: 320 16:03:28 -87.114328 0.369107 BFGS: 321 16:03:28 -87.124342 0.357697 BFGS: 322 16:03:28 -87.135328 0.343410 BFGS: 323 16:03:28 -87.147515 0.327229 BFGS: 324 16:03:28 -87.160948 0.344198 BFGS: 325 16:03:28 -87.176096 0.370339 BFGS: 326 16:03:28 -87.193273 0.400407 BFGS: 327 16:03:28 -87.212228 0.431588 BFGS: 328 16:03:28 -87.233153 0.464650 BFGS: 329 16:03:28 -87.255611 0.497748 BFGS: 330 16:03:28 -87.280822 0.534076 BFGS: 331 16:03:28 -87.308542 0.572111 BFGS: 332 16:03:28 -87.339690 0.608527 BFGS: 333 16:03:28 -87.373074 0.638664 BFGS: 334 16:03:28 -87.408072 0.662700 BFGS: 335 16:03:28 -87.443843 0.689597 BFGS: 336 16:03:28 -87.480567 0.719414 BFGS: 337 16:03:28 -87.518019 0.771122 BFGS: 338 16:03:28 -87.549987 0.859377 BFGS: 339 16:03:29 -87.597188 0.919133 BFGS: 340 16:03:29 -87.656113 0.995089 BFGS: 341 16:03:29 -87.719072 1.060764 BFGS: 342 16:03:29 -87.789865 1.146381 BFGS: 343 16:03:29 -87.863938 1.206663 BFGS: 344 16:03:29 -87.953334 1.313662 BFGS: 345 16:03:29 -88.029144 1.516562 BFGS: 346 16:03:29 -88.134822 1.556089 BFGS: 347 16:03:29 -88.234947 1.585059 BFGS: 348 16:03:29 -88.317249 1.607367 BFGS: 349 16:03:29 -88.398462 1.613187 BFGS: 350 16:03:29 -88.490248 1.597802 BFGS: 351 16:03:29 -88.566539 1.562246 BFGS: 352 16:03:29 -88.654630 1.497393 BFGS: 353 16:03:29 -88.722277 1.504822 BFGS: 354 16:03:29 -88.776212 1.661613 BFGS: 355 16:03:29 -88.813479 2.011624 BFGS: 356 16:03:29 -88.843544 1.973582 BFGS: 357 16:03:29 -88.865102 2.171569 BFGS: 358 16:03:29 -88.885749 2.152074 BFGS: 359 16:03:29 -88.903288 2.174223 BFGS: 360 16:03:29 -88.921440 2.122351 BFGS: 361 16:03:29 -88.938956 2.036089 BFGS: 362 16:03:29 -88.956186 1.949520 BFGS: 363 16:03:29 -88.972602 1.944393 BFGS: 364 16:03:29 -88.987753 2.015146 BFGS: 365 16:03:29 -89.001761 2.080511 BFGS: 366 16:03:29 -89.015426 2.128967 BFGS: 367 16:03:29 -89.028478 2.170698 BFGS: 368 16:03:29 -89.040674 2.203473 BFGS: 369 16:03:29 -89.052028 2.205265 BFGS: 370 16:03:29 -89.063761 2.164700 BFGS: 371 16:03:29 -89.073152 2.124432 BFGS: 372 16:03:29 -89.082942 2.074002 BFGS: 373 16:03:29 -89.091887 2.023074 BFGS: 374 16:03:29 -89.100922 1.969137 BFGS: 375 16:03:29 -89.109622 1.912912 BFGS: 376 16:03:29 -89.118316 1.855000 BFGS: 377 16:03:29 -89.126864 1.793769 BFGS: 378 16:03:29 -89.135354 1.733705 BFGS: 379 16:03:29 -89.143785 1.670678 BFGS: 380 16:03:29 -89.152157 1.609292 BFGS: 381 16:03:29 -89.160534 1.544496 BFGS: 382 16:03:29 -89.168837 1.482212 BFGS: 383 16:03:29 -89.177148 1.417245 BFGS: 384 16:03:29 -89.185397 1.354202 BFGS: 385 16:03:29 -89.193645 1.311559 BFGS: 386 16:03:29 -89.201822 1.288895 BFGS: 387 16:03:29 -89.209989 1.266286 BFGS: 388 16:03:29 -89.218059 1.241515 BFGS: 389 16:03:29 -89.226118 1.216666 BFGS: 390 16:03:29 -89.234069 1.189570 BFGS: 391 16:03:29 -89.241978 1.162440 BFGS: 392 16:03:29 -89.249731 1.134283 BFGS: 393 16:03:29 -89.257418 1.106630 BFGS: 394 16:03:29 -89.264955 1.077399 BFGS: 395 16:03:30 -89.272418 1.047781 BFGS: 396 16:03:30 -89.279715 1.016362 BFGS: 397 16:03:30 -89.286916 0.984601 BFGS: 398 16:03:30 -89.293939 0.951356 BFGS: 399 16:03:30 -89.300844 0.917866 BFGS: 400 16:03:30 -89.307516 0.882745 BFGS: 401 16:03:30 -89.314067 0.847534 BFGS: 402 16:03:30 -89.320365 0.810653 BFGS: 403 16:03:30 -89.326526 0.773748 BFGS: 404 16:03:30 -89.332396 0.735301 BFGS: 405 16:03:30 -89.338169 0.697607 BFGS: 406 16:03:30 -89.343615 0.657868 BFGS: 407 16:03:30 -89.348947 0.622283 BFGS: 408 16:03:30 -89.353923 0.587809 BFGS: 409 16:03:30 -89.358786 0.553651 BFGS: 410 16:03:30 -89.363246 0.517290 BFGS: 411 16:03:30 -89.367564 0.480914 BFGS: 412 16:03:30 -89.371428 0.442754 BFGS: 413 16:03:30 -89.375192 0.405807 BFGS: 414 16:03:30 -89.378512 0.369734 BFGS: 415 16:03:30 -89.381737 0.399298 BFGS: 416 16:03:30 -89.384557 0.415184 BFGS: 417 16:03:30 -89.387274 0.439020 BFGS: 418 16:03:30 -89.389644 0.449488 BFGS: 419 16:03:30 -89.391895 0.465108 BFGS: 420 16:03:30 -89.393861 0.468502 BFGS: 421 16:03:30 -89.395711 0.474658 BFGS: 422 16:03:30 -89.397341 0.469726 BFGS: 423 16:03:30 -89.398871 0.465079 BFGS: 424 16:03:30 -89.400245 0.450320 BFGS: 425 16:03:30 -89.401546 0.433015 BFGS: 426 16:03:30 -89.402749 0.407072 BFGS: 427 16:03:30 -89.403916 0.375912 BFGS: 428 16:03:30 -89.405044 0.336473 BFGS: 429 16:03:30 -89.406173 0.287102 BFGS: 430 16:03:30 -89.407326 0.256639 BFGS: 431 16:03:30 -89.408507 0.277524 BFGS: 432 16:03:30 -89.409662 0.270563 BFGS: 433 16:03:30 -89.410287 0.249093 BFGS: 434 16:03:30 -89.410888 0.192066 BFGS: 435 16:03:30 -89.411113 0.175574 BFGS: 436 16:03:30 -89.411280 0.176226 BFGS: 437 16:03:30 -89.411518 0.200329 BFGS: 438 16:03:30 -89.411728 0.232932 BFGS: 439 16:03:30 -89.411869 0.256686 BFGS: 440 16:03:30 -89.411965 0.263049 BFGS: 441 16:03:30 -89.412076 0.258103 BFGS: 442 16:03:30 -89.412197 0.241134 BFGS: 443 16:03:30 -89.412300 0.217241 BFGS: 444 16:03:30 -89.412371 0.199853 BFGS: 445 16:03:30 -89.412442 0.188436 BFGS: 446 16:03:30 -89.412560 0.176455 BFGS: 447 16:03:30 -89.412754 0.168997 BFGS: 448 16:03:31 -89.412983 0.164528 BFGS: 449 16:03:31 -89.413160 0.180618 BFGS: 450 16:03:31 -89.413266 0.182696 BFGS: 451 16:03:31 -89.413342 0.183555 BFGS: 452 16:03:31 -89.413411 0.170887 BFGS: 453 16:03:31 -89.413458 0.161343 BFGS: 454 16:03:31 -89.413489 0.155371 BFGS: 455 16:03:31 -89.413523 0.152313 BFGS: 456 16:03:31 -89.413575 0.150996 BFGS: 457 16:03:31 -89.413659 0.153243 BFGS: 458 16:03:31 -89.413795 0.158408 BFGS: 459 16:03:31 -89.414017 0.165633 BFGS: 460 16:03:31 -89.414334 0.169058 BFGS: 461 16:03:31 -89.414751 0.166045 BFGS: 462 16:03:31 -89.415279 0.154286 BFGS: 463 16:03:31 -89.415892 0.132687 BFGS: 464 16:03:31 -89.416530 0.101206 BFGS: 465 16:03:31 -89.417125 0.072642 BFGS: 466 16:03:31 -89.417601 0.046637 BFGS: 467 16:03:31 -89.417812 0.031656 BFGS: 468 16:03:31 -89.417912 0.017786 BFGS: 469 16:03:31 -89.417943 0.009625 BFGS: 470 16:03:31 -89.417949 0.004914 BFGS: 471 16:03:31 -89.417951 0.001907 BFGS: 472 16:03:31 -89.417952 0.001251 BFGS: 473 16:03:31 -89.417952 0.000585 BFGS: 474 16:03:31 -89.417952 0.000422 BFGS: 475 16:03:31 -89.417952 0.000249 BFGS: 476 16:03:31 -89.417952 0.000196 BFGS: 477 16:03:31 -89.417952 0.000133 BFGS: 478 16:03:31 -89.417952 0.000086 BFGS: 479 16:03:31 -89.417952 0.000042 BFGS: 480 16:03:31 -89.417952 0.000038 BFGS: 481 16:03:31 -89.417952 0.000023 BFGS: 482 16:03:31 -89.417952 0.000008 BFGS: 483 16:03:31 -89.417952 0.000004 BFGS: 484 16:03:31 -89.417952 0.000003 BFGS: 485 16:03:31 -89.417952 0.000002 BFGS: 486 16:03:31 -89.417952 0.000001 BFGS: 487 16:03:31 -89.417952 0.000001 BFGS: 488 16:03:31 -89.417952 0.000000 BFGS: 489 16:03:31 -89.417952 0.000000 BFGS: 490 16:03:31 -89.417952 0.000000 BFGS: 491 16:03:31 -89.417952 0.000000 BFGS: 492 16:03:31 -89.417952 0.000000 BFGS: 493 16:03:31 -89.417952 0.000000 Minimization converged after 493 steps. Maximum force component: 6.9699765668206546e-09 eV/Angstrom Maximum stress component: 2.7995394474628643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.80336824 0.0781899 0.98849167] [0.19663176 0.9218101 0.48849167] [0.05217629 0.69782371 0.23849167] [0.94782371 0.30217629 0.73849167] [0.54025195 0.0781899 0.48849167] [0.45974805 0.9218101 0.98849167] [0.05217629 0.69782371 0.73849167] [0.94782371 0.30217629 0.23849167] [0.14527698 0.16834707 0.48849167] [0.85472302 0.83165293 0.98849167] [0.98197111 0.83165293 0.48849167] [0.01802888 0.16834707 0.98849167]] cellpar = Cell([[1.9141875959591033, 4.677539179697656, -0.25286892251501136], [-2.9959834940430463, 6.684323225822686, -0.301026644162093], [0.05937877203679814, 0.2806588427282319, 5.641084036794826]]) forces = [[-1.77720978e-10 -6.96997657e-09 8.07094273e-11] [ 2.46188471e-09 9.41255069e-11 1.33676792e-09] [ 3.73727205e-09 -2.11424618e-09 -3.72062756e-10] [-1.11438868e-09 -1.42965830e-09 4.44234130e-11] [-2.81871100e-09 -2.09964705e-09 -1.43872957e-09] [ 3.23799609e-09 5.51553354e-09 -5.99410526e-10] [-2.51425488e-09 2.52504126e-09 8.42157603e-10] [ 2.67965639e-09 2.04661820e-10 1.86719233e-09] [-3.14273940e-10 2.49024497e-09 1.58622970e-09] [ 1.23855069e-10 -4.37956699e-09 -1.90869493e-11] [-3.95620766e-09 2.28060482e-09 -7.90657879e-10] [-1.34510291e-09 3.88289416e-09 -2.53752613e-09]] stress = [-1.00388054e-11 -2.54250124e-13 -1.46412288e-11 -8.15292130e-12 -1.43349178e-11 2.79953945e-11] energy per atom = -7.451496031987986 =============================================== ==== 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 16:03:36 -34.511361 187.224683 BFGS: 1 16:03:36 -49.273716 112.093202 BFGS: 2 16:03:36 -55.247443 92.663881 BFGS: 3 16:03:36 -60.357661 76.336443 BFGS: 4 16:03:36 -63.633302 65.127931 BFGS: 5 16:03:36 -66.165995 55.466601 BFGS: 6 16:03:36 -68.325405 46.863211 BFGS: 7 16:03:36 -70.254528 39.139117 BFGS: 8 16:03:36 -71.974156 32.623193 BFGS: 9 16:03:36 -73.482492 27.172583 BFGS: 10 16:03:36 -74.807324 22.559187 BFGS: 11 16:03:36 -75.973591 18.620113 BFGS: 12 16:03:36 -77.005028 15.356748 BFGS: 13 16:03:36 -77.856764 12.786233 BFGS: 14 16:03:36 -78.585424 10.822790 BFGS: 15 16:03:36 -79.231492 9.186756 BFGS: 16 16:03:36 -79.817205 7.902600 BFGS: 17 16:03:36 -80.359599 6.795370 BFGS: 18 16:03:36 -80.863775 5.886378 BFGS: 19 16:03:36 -81.338176 5.101918 BFGS: 20 16:03:36 -81.780813 4.429502 BFGS: 21 16:03:36 -82.196306 3.861981 BFGS: 22 16:03:36 -82.582924 3.374842 BFGS: 23 16:03:36 -82.943422 2.964174 BFGS: 24 16:03:36 -83.277096 2.614419 BFGS: 25 16:03:36 -83.586110 2.325545 BFGS: 26 16:03:36 -83.871269 2.073933 BFGS: 27 16:03:36 -84.128475 1.846889 BFGS: 28 16:03:36 -84.349402 1.729578 BFGS: 29 16:03:36 -84.540856 1.622219 BFGS: 30 16:03:36 -84.712121 1.532246 BFGS: 31 16:03:36 -84.869324 1.508888 BFGS: 32 16:03:36 -85.015329 1.473053 BFGS: 33 16:03:36 -85.152498 1.439334 BFGS: 34 16:03:36 -85.282077 1.392412 BFGS: 35 16:03:36 -85.405165 1.349340 BFGS: 36 16:03:36 -85.522611 1.319710 BFGS: 37 16:03:36 -85.635118 1.351278 BFGS: 38 16:03:37 -85.743371 1.365491 BFGS: 39 16:03:37 -85.847897 1.365379 BFGS: 40 16:03:37 -85.949245 1.350387 BFGS: 41 16:03:37 -86.047843 1.322848 BFGS: 42 16:03:37 -86.144243 1.285792 BFGS: 43 16:03:37 -86.239017 1.363516 BFGS: 44 16:03:37 -86.332548 1.471059 BFGS: 45 16:03:37 -86.425078 1.606903 BFGS: 46 16:03:37 -86.517114 1.772039 BFGS: 47 16:03:37 -86.608937 1.963575 BFGS: 48 16:03:37 -86.700877 2.178917 BFGS: 49 16:03:37 -86.793285 2.411473 BFGS: 50 16:03:37 -86.886070 2.652215 BFGS: 51 16:03:37 -86.979232 2.896018 BFGS: 52 16:03:37 -87.072539 3.135426 BFGS: 53 16:03:37 -87.165932 3.358040 BFGS: 54 16:03:37 -87.259425 3.557080 BFGS: 55 16:03:37 -87.352563 3.721747 BFGS: 56 16:03:37 -87.445282 3.846030 BFGS: 57 16:03:37 -87.537930 3.922540 BFGS: 58 16:03:37 -87.631405 3.942636 BFGS: 59 16:03:37 -87.726640 3.899822 BFGS: 60 16:03:37 -87.825291 3.788693 BFGS: 61 16:03:37 -87.926156 3.718808 BFGS: 62 16:03:37 -88.029879 3.699973 BFGS: 63 16:03:37 -88.139591 3.616258 BFGS: 64 16:03:37 -88.256379 3.470699 BFGS: 65 16:03:37 -88.379854 3.277738 BFGS: 66 16:03:37 -88.509212 3.057306 BFGS: 67 16:03:37 -88.643852 2.824945 BFGS: 68 16:03:37 -88.784150 2.586359 BFGS: 69 16:03:37 -88.929758 2.359135 BFGS: 70 16:03:37 -89.081378 2.166319 BFGS: 71 16:03:37 -89.240226 2.021948 BFGS: 72 16:03:37 -89.409233 1.929846 BFGS: 73 16:03:38 -89.597351 1.885473 BFGS: 74 16:03:38 -89.834798 2.042631 BFGS: 75 16:03:38 -90.030190 2.036049 BFGS: 76 16:03:38 -90.201290 2.038235 BFGS: 77 16:03:38 -90.355527 1.891720 BFGS: 78 16:03:38 -90.496654 1.567092 BFGS: 79 16:03:38 -90.613423 0.955495 BFGS: 80 16:03:38 -90.702496 0.716423 BFGS: 81 16:03:38 -90.762136 0.948768 BFGS: 82 16:03:38 -90.818829 1.107046 BFGS: 83 16:03:38 -90.881149 0.900328 BFGS: 84 16:03:38 -90.933446 0.674055 BFGS: 85 16:03:38 -90.975247 0.679469 BFGS: 86 16:03:38 -91.017647 0.708021 BFGS: 87 16:03:38 -91.059039 0.828727 BFGS: 88 16:03:38 -91.099673 0.867597 BFGS: 89 16:03:38 -91.135921 0.847756 BFGS: 90 16:03:38 -91.166583 0.728194 BFGS: 91 16:03:38 -91.191986 0.510836 BFGS: 92 16:03:38 -91.212109 0.524962 BFGS: 93 16:03:38 -91.239305 0.587946 BFGS: 94 16:03:38 -91.257941 0.612689 BFGS: 95 16:03:38 -91.271603 0.609123 BFGS: 96 16:03:38 -91.281900 0.635774 BFGS: 97 16:03:38 -91.290739 0.662821 BFGS: 98 16:03:38 -91.299138 0.648508 BFGS: 99 16:03:38 -91.307484 0.592715 BFGS: 100 16:03:38 -91.315741 0.496789 BFGS: 101 16:03:38 -91.323284 0.389541 BFGS: 102 16:03:38 -91.328799 0.303885 BFGS: 103 16:03:38 -91.331871 0.283159 BFGS: 104 16:03:38 -91.333617 0.289756 BFGS: 105 16:03:38 -91.334972 0.285022 BFGS: 106 16:03:38 -91.336587 0.261504 BFGS: 107 16:03:38 -91.338370 0.211911 BFGS: 108 16:03:38 -91.339930 0.178231 BFGS: 109 16:03:39 -91.340953 0.185275 BFGS: 110 16:03:39 -91.341610 0.194601 BFGS: 111 16:03:39 -91.342091 0.196849 BFGS: 112 16:03:39 -91.342572 0.190625 BFGS: 113 16:03:39 -91.343094 0.192553 BFGS: 114 16:03:39 -91.343672 0.193547 BFGS: 115 16:03:39 -91.344242 0.180257 BFGS: 116 16:03:39 -91.344762 0.155236 BFGS: 117 16:03:39 -91.345142 0.131982 BFGS: 118 16:03:39 -91.345412 0.131705 BFGS: 119 16:03:39 -91.345635 0.140216 BFGS: 120 16:03:39 -91.345849 0.152047 BFGS: 121 16:03:39 -91.346032 0.161460 BFGS: 122 16:03:39 -91.346166 0.165638 BFGS: 123 16:03:39 -91.346270 0.164574 BFGS: 124 16:03:39 -91.346390 0.158903 BFGS: 125 16:03:39 -91.346572 0.146528 BFGS: 126 16:03:39 -91.346849 0.125222 BFGS: 127 16:03:39 -91.347215 0.106356 BFGS: 128 16:03:39 -91.347603 0.092876 BFGS: 129 16:03:39 -91.347936 0.089506 BFGS: 130 16:03:39 -91.348185 0.088640 BFGS: 131 16:03:39 -91.348382 0.083151 BFGS: 132 16:03:39 -91.348570 0.072759 BFGS: 133 16:03:39 -91.348772 0.069440 BFGS: 134 16:03:39 -91.348989 0.072620 BFGS: 135 16:03:39 -91.349193 0.078405 BFGS: 136 16:03:39 -91.349361 0.087566 BFGS: 137 16:03:39 -91.349491 0.098041 BFGS: 138 16:03:39 -91.349596 0.108765 BFGS: 139 16:03:39 -91.349688 0.119041 BFGS: 140 16:03:39 -91.349761 0.123577 BFGS: 141 16:03:39 -91.349823 0.121823 BFGS: 142 16:03:39 -91.349887 0.116444 BFGS: 143 16:03:39 -91.349973 0.108915 BFGS: 144 16:03:39 -91.350091 0.100703 BFGS: 145 16:03:39 -91.350227 0.099526 BFGS: 146 16:03:39 -91.350343 0.103501 BFGS: 147 16:03:39 -91.350416 0.107951 BFGS: 148 16:03:39 -91.350463 0.108789 BFGS: 149 16:03:39 -91.350511 0.105344 BFGS: 150 16:03:40 -91.350587 0.096034 BFGS: 151 16:03:40 -91.350732 0.086740 BFGS: 152 16:03:40 -91.351020 0.074000 BFGS: 153 16:03:40 -91.351523 0.081259 BFGS: 154 16:03:40 -91.352156 0.073375 BFGS: 155 16:03:40 -91.352593 0.047912 BFGS: 156 16:03:40 -91.352725 0.021771 BFGS: 157 16:03:40 -91.352749 0.007954 BFGS: 158 16:03:40 -91.352754 0.005612 BFGS: 159 16:03:40 -91.352756 0.005567 BFGS: 160 16:03:40 -91.352761 0.006213 BFGS: 161 16:03:40 -91.352768 0.009355 BFGS: 162 16:03:40 -91.352780 0.012934 BFGS: 163 16:03:40 -91.352793 0.011172 BFGS: 164 16:03:40 -91.352801 0.005150 BFGS: 165 16:03:40 -91.352803 0.002964 BFGS: 166 16:03:40 -91.352804 0.002552 BFGS: 167 16:03:40 -91.352805 0.002312 BFGS: 168 16:03:40 -91.352805 0.002274 BFGS: 169 16:03:40 -91.352806 0.002660 BFGS: 170 16:03:40 -91.352807 0.003452 BFGS: 171 16:03:40 -91.352808 0.003509 BFGS: 172 16:03:40 -91.352810 0.003064 BFGS: 173 16:03:40 -91.352810 0.001343 BFGS: 174 16:03:40 -91.352811 0.000528 BFGS: 175 16:03:40 -91.352811 0.000548 BFGS: 176 16:03:40 -91.352811 0.000598 BFGS: 177 16:03:40 -91.352811 0.000698 BFGS: 178 16:03:40 -91.352811 0.000838 BFGS: 179 16:03:40 -91.352811 0.000958 BFGS: 180 16:03:40 -91.352811 0.001034 BFGS: 181 16:03:40 -91.352811 0.000675 BFGS: 182 16:03:40 -91.352811 0.000240 BFGS: 183 16:03:40 -91.352811 0.000051 BFGS: 184 16:03:40 -91.352811 0.000023 BFGS: 185 16:03:40 -91.352811 0.000010 BFGS: 186 16:03:40 -91.352811 0.000003 BFGS: 187 16:03:40 -91.352811 0.000001 BFGS: 188 16:03:40 -91.352811 0.000000 BFGS: 189 16:03:40 -91.352811 0.000000 BFGS: 190 16:03:40 -91.352811 0.000000 BFGS: 191 16:03:40 -91.352811 0.000000 Minimization converged after 191 steps. Maximum force component: 6.182478926366632e-09 eV/Angstrom Maximum stress component: 5.968762452164843e-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([[5.112809675497068, 0.040268289951490434, 0.029895810511885768], [-0.3272619529546031, 5.097978607850829, -0.21645277697504758], [-0.043359286202568646, 0.29518013634054313, 7.017751801697835]]) forces = [[-2.65995218e-09 -6.42971953e-10 2.04011789e-09] [ 1.80197266e-10 1.14195846e-10 -2.56097567e-10] [ 9.69853066e-10 6.96559579e-11 1.10262794e-09] [-6.81224770e-10 3.88315850e-10 2.98667698e-09] [-4.14299086e-10 3.74505287e-09 -1.15241683e-09] [-8.29148374e-10 4.10853428e-10 1.82537774e-09] [ 1.59081166e-10 1.03877528e-09 -3.56384172e-10] [ 2.70782339e-09 -5.48608762e-10 -3.96373844e-10] [-9.64531396e-10 4.43881471e-10 -8.85432999e-10] [ 1.00064270e-09 -2.73860411e-09 -6.18247893e-09] [ 3.02918029e-09 -1.81640500e-09 7.40768890e-10] [-2.49762036e-09 -4.64137484e-10 5.33615920e-10]] stress = [-5.96876245e-11 2.00249404e-11 7.07036923e-12 -4.40111079e-12 2.12400756e-11 3.01446550e-11] energy per atom = -7.61273426588883 =============================================== 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_oP12_57_cd_d. 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.