element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 14:38:48 -346.504996 2.267575 BFGS: 1 14:38:48 -347.378878 0.595341 BFGS: 2 14:38:48 -347.481917 0.531069 BFGS: 3 14:38:48 -347.510140 0.511233 BFGS: 4 14:38:48 -347.611074 0.433101 BFGS: 5 14:38:49 -347.680507 0.365857 BFGS: 6 14:38:49 -347.721104 0.308754 BFGS: 7 14:38:49 -347.732230 0.294290 BFGS: 8 14:38:49 -347.739302 0.292869 BFGS: 9 14:38:49 -347.750383 0.291105 BFGS: 10 14:38:49 -347.769951 0.281007 BFGS: 11 14:38:49 -347.789345 0.325131 BFGS: 12 14:38:49 -347.809097 0.338467 BFGS: 13 14:38:49 -347.828633 0.330309 BFGS: 14 14:38:49 -347.847224 0.307021 BFGS: 15 14:38:49 -347.864173 0.272818 BFGS: 16 14:38:49 -347.878897 0.230694 BFGS: 17 14:38:49 -347.890957 0.182778 BFGS: 18 14:38:49 -347.900047 0.130541 BFGS: 19 14:38:49 -347.905980 0.095741 BFGS: 20 14:38:49 -347.908696 0.072844 BFGS: 21 14:38:49 -347.909031 0.065989 BFGS: 22 14:38:49 -347.909362 0.064813 BFGS: 23 14:38:49 -347.910649 0.072560 BFGS: 24 14:38:49 -347.913278 0.100912 BFGS: 25 14:38:49 -347.916675 0.134448 BFGS: 26 14:38:49 -347.920736 0.156090 BFGS: 27 14:38:50 -347.925246 0.168629 BFGS: 28 14:38:50 -347.930020 0.174013 BFGS: 29 14:38:50 -347.934897 0.173616 BFGS: 30 14:38:50 -347.939735 0.168481 BFGS: 31 14:38:50 -347.944409 0.159441 BFGS: 32 14:38:50 -347.948807 0.147175 BFGS: 33 14:38:50 -347.952831 0.132235 BFGS: 34 14:38:50 -347.956399 0.115062 BFGS: 35 14:38:50 -347.959443 0.095991 BFGS: 36 14:38:50 -347.961903 0.075262 BFGS: 37 14:38:50 -347.963729 0.053010 BFGS: 38 14:38:50 -347.964877 0.029214 BFGS: 39 14:38:50 -347.965297 0.003410 BFGS: 40 14:38:50 -347.965299 0.001571 BFGS: 41 14:38:50 -347.965300 0.000415 BFGS: 42 14:38:50 -347.965300 0.000054 BFGS: 43 14:38:50 -347.965300 0.000021 BFGS: 44 14:38:50 -347.965300 0.000004 BFGS: 45 14:38:50 -347.965300 0.000002 BFGS: 46 14:38:51 -347.965300 0.000001 BFGS: 47 14:38:51 -347.965300 0.000000 BFGS: 48 14:38:51 -347.965300 0.000000 BFGS: 49 14:38:51 -347.965300 0.000000 Minimization converged after 49 steps. Maximum force component: 6.161205909907324e-09 eV/Angstrom Maximum stress component: 9.594899150803074e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.74716323e-01 3.46634412e-33 1.22852788e-32] [0.00000000e+00 1.74716323e-01 0.00000000e+00] [8.25283677e-01 8.25283677e-01 4.38788643e-17] [8.41382990e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.08049656e-01 3.33333333e-01] [4.91950344e-01 1.58617010e-01 3.33333333e-01] [5.08049656e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.41382990e-01 6.66666667e-01] [1.58617010e-01 4.91950344e-01 6.66666667e-01] [8.25283677e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 8.25283677e-01 4.38788643e-17] [1.74716323e-01 1.74716323e-01 0.00000000e+00] [4.91950344e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.58617010e-01 3.33333333e-01] [8.41382990e-01 5.08049656e-01 3.33333333e-01] [1.58617010e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.91950344e-01 6.66666667e-01] [5.08049656e-01 8.41382990e-01 6.66666667e-01] [5.39855199e-01 4.60144801e-01 2.58199852e-01] [5.39855199e-01 7.97103986e-02 2.58199852e-01] [9.20289601e-01 4.60144801e-01 2.58199852e-01] [4.60144801e-01 5.39855199e-01 7.41800148e-01] [7.97103986e-02 5.39855199e-01 7.41800148e-01] [4.60144801e-01 9.20289601e-01 7.41800148e-01] [2.06521866e-01 7.93478134e-01 5.91533185e-01] [2.06521866e-01 4.13043732e-01 5.91533185e-01] [5.86956268e-01 7.93478134e-01 5.91533185e-01] [1.26811467e-01 8.73188533e-01 7.51334812e-02] [7.46377065e-01 8.73188533e-01 7.51334812e-02] [1.26811467e-01 2.53622935e-01 7.51334812e-02] [8.73188533e-01 1.26811467e-01 9.24866519e-01] [8.73188533e-01 7.46377065e-01 9.24866519e-01] [2.53622935e-01 1.26811467e-01 9.24866519e-01] [7.93478134e-01 2.06521866e-01 4.08466815e-01] [4.13043732e-01 2.06521866e-01 4.08466815e-01] [7.93478134e-01 5.86956268e-01 4.08466815e-01]] cellpar = Cell([[14.49928604777816, 7.507052834909905e-19, 1.1137231642859161e-18], [-7.24964302388908, 12.556750054113161, 2.029984598475333e-18], [3.8528708711792126e-19, 1.8016329596387904e-16, 5.214472210584146]]) forces = [[-4.30824722e-47 -3.85215025e-30 -6.85582211e-30] [-9.09473493e-30 4.36806323e-30 -7.08434952e-30] [ 8.73729994e-31 -2.75153589e-31 -2.28527404e-30] [-1.27087999e-30 2.20122871e-30 -5.48465769e-30] [ 3.81263997e-30 1.10061436e-30 -9.14109615e-30] [-4.28123052e-47 1.10061436e-30 -3.19938365e-30] [-4.30824722e-47 -3.85215025e-30 -6.85582211e-30] [-9.21387993e-30 4.40245743e-30 -6.85582211e-30] [ 9.53159993e-31 -2.75153589e-31 -2.28527404e-30] [-3.17719998e-31 2.75153589e-31 6.85582211e-31] [ 5.95724996e-32 -2.76320952e-47 -7.99845913e-31] [ 1.54888499e-30 -1.16940275e-30 1.59969183e-30] [ 6.35439995e-31 -1.57586311e-47 -4.57054808e-31] [ 6.35439995e-31 -1.10061436e-30 2.74232885e-30] [-1.58859999e-31 5.50307179e-31 -1.37116442e-30] [-3.17719998e-31 2.75153589e-31 4.57054808e-31] [-6.75417601e-50 -3.15830624e-47 -9.14109615e-31] [ 1.50916999e-30 -1.23819115e-30 1.37116442e-30] [-7.78630762e-10 -4.25150914e-29 -6.04939834e-29] [ 3.89315381e-10 -6.74314020e-10 -1.09127111e-28] [ 3.89315381e-10 6.74314020e-10 1.68478457e-28] [-7.78630762e-10 -4.03138627e-29 -6.02654559e-29] [ 3.89315381e-10 -6.74314020e-10 -1.08898584e-28] [ 3.89315381e-10 6.74314020e-10 1.69278303e-28] [-7.78630762e-10 -4.25150914e-29 -6.03225878e-29] [ 3.89315381e-10 -6.74314020e-10 -1.08912867e-28] [ 3.89315381e-10 6.74314020e-10 1.68592721e-28] [ 7.78630762e-10 3.92132483e-29 5.95798737e-29] [-3.89315381e-10 6.74314020e-10 1.09127111e-28] [-3.89315381e-10 -6.74314020e-10 -1.68935512e-28] [ 7.78630762e-10 4.47163201e-29 5.94656100e-29] [-3.89315381e-10 6.74314020e-10 1.08213001e-28] [-3.89315381e-10 -6.74314020e-10 -1.67907139e-28] [ 7.78630762e-10 4.03138627e-29 6.00369285e-29] [-3.89315381e-10 6.74314020e-10 1.09469902e-28] [-3.89315381e-10 -6.74314020e-10 -1.68935512e-28] [-5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 1.65942350e-24 -6.16120591e-09 -5.90765867e-09] [ 5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-2.40901902e-24 6.16120591e-09 5.90765867e-09] [-5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 8.26473647e-26 -6.16120591e-09 -5.90765867e-09] [ 5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-8.26473647e-26 6.16120591e-09 5.90765867e-09] [-5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 8.32242884e-25 -6.16120591e-09 -5.90765867e-09] [ 5.33576084e-09 3.08060295e-09 -5.90765867e-09] [ 5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-5.33576084e-09 -3.08060295e-09 5.90765867e-09] [-5.06227181e-27 6.16120591e-09 5.90765867e-09]] stress = [-9.59489915e-11 -9.59489915e-11 9.59370948e-11 4.03299856e-27 2.55252702e-28 -1.16178316e-26] energy per atom = -6.443801848338744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0