element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 10:03:16 -72.958157 0.1569 BFGS: 1 10:03:16 -72.967257 0.1305 BFGS: 2 10:03:16 -72.992800 0.1067 BFGS: 3 10:03:16 -72.994405 0.1067 BFGS: 4 10:03:16 -73.018899 0.1019 BFGS: 5 10:03:16 -73.021193 0.1001 BFGS: 6 10:03:16 -73.023589 0.0989 BFGS: 7 10:03:16 -73.028000 0.0978 BFGS: 8 10:03:16 -73.030973 0.0978 BFGS: 9 10:03:16 -73.033361 0.0978 BFGS: 10 10:03:16 -73.036186 0.0965 BFGS: 11 10:03:17 -73.041459 0.0918 BFGS: 12 10:03:17 -73.048536 0.0822 BFGS: 13 10:03:17 -73.054423 0.0717 BFGS: 14 10:03:17 -73.058953 0.0720 BFGS: 15 10:03:17 -73.061317 0.0741 BFGS: 16 10:03:17 -73.064140 0.0675 BFGS: 17 10:03:17 -73.069049 0.0542 BFGS: 18 10:03:17 -73.074496 0.0519 BFGS: 19 10:03:17 -73.078545 0.0554 BFGS: 20 10:03:17 -73.079791 0.0558 BFGS: 21 10:03:17 -73.080582 0.0506 BFGS: 22 10:03:17 -73.081758 0.0385 BFGS: 23 10:03:17 -73.083258 0.0188 BFGS: 24 10:03:17 -73.084269 0.0138 BFGS: 25 10:03:17 -73.084561 0.0125 BFGS: 26 10:03:17 -73.084612 0.0104 BFGS: 27 10:03:17 -73.084649 0.0090 BFGS: 28 10:03:17 -73.084763 0.0095 BFGS: 29 10:03:17 -73.085007 0.0118 BFGS: 30 10:03:17 -73.085519 0.0173 BFGS: 31 10:03:17 -73.086254 0.0222 BFGS: 32 10:03:17 -73.086840 0.0214 BFGS: 33 10:03:17 -73.087114 0.0163 BFGS: 34 10:03:17 -73.087230 0.0167 BFGS: 35 10:03:17 -73.087292 0.0171 BFGS: 36 10:03:17 -73.087349 0.0173 BFGS: 37 10:03:17 -73.087380 0.0173 BFGS: 38 10:03:17 -73.087405 0.0174 BFGS: 39 10:03:17 -73.087451 0.0180 BFGS: 40 10:03:17 -73.087565 0.0189 BFGS: 41 10:03:17 -73.087849 0.0199 BFGS: 42 10:03:17 -73.088478 0.0206 BFGS: 43 10:03:17 -73.089198 0.0201 BFGS: 44 10:03:17 -73.090010 0.0190 BFGS: 45 10:03:17 -73.090873 0.0180 BFGS: 46 10:03:17 -73.091728 0.0158 BFGS: 47 10:03:17 -73.092498 0.0122 BFGS: 48 10:03:17 -73.093080 0.0097 BFGS: 49 10:03:17 -73.093314 0.0093 BFGS: 50 10:03:17 -73.093323 0.0092 BFGS: 51 10:03:17 -73.093330 0.0091 BFGS: 52 10:03:17 -73.093333 0.0091 BFGS: 53 10:03:17 -73.093354 0.0088 BFGS: 54 10:03:17 -73.093394 0.0083 BFGS: 55 10:03:17 -73.093496 0.0069 BFGS: 56 10:03:17 -73.093676 0.0046 BFGS: 57 10:03:17 -73.093895 0.0037 BFGS: 58 10:03:17 -73.094014 0.0017 BFGS: 59 10:03:17 -73.094038 0.0004 BFGS: 60 10:03:17 -73.094039 0.0000 BFGS: 61 10:03:17 -73.094039 0.0000 BFGS: 62 10:03:17 -73.094039 0.0000 BFGS: 63 10:03:17 -73.094039 0.0000 BFGS: 64 10:03:17 -73.094039 0.0000 Minimization converged after 64 steps. Maximum force component: 6.775039108940577e-09 eV/Angstrom Maximum stress component: 3.286565150158244e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.95831980e-36] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.91220853e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [8.22263878e-01 8.58840431e-17 6.17850564e-37] [1.77736122e-01 5.00000000e-01 5.00000000e-01] [3.22263878e-01 5.00000000e-01 6.33643579e-37] [6.77736122e-01 8.58840431e-17 5.00000000e-01] [1.77736122e-01 8.58840431e-17 0.00000000e+00] [8.22263878e-01 5.00000000e-01 5.00000000e-01] [6.77736122e-01 5.00000000e-01 0.00000000e+00] [3.22263878e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.91705472e-01 2.50000000e-01] [7.50000000e-01 1.08294528e-01 7.50000000e-01] [7.50000000e-01 8.91705472e-01 2.50000000e-01] [2.50000000e-01 6.08294528e-01 7.50000000e-01] [7.50000000e-01 6.08294528e-01 7.50000000e-01] [2.50000000e-01 8.91705472e-01 2.50000000e-01] [2.50000000e-01 1.08294528e-01 7.50000000e-01] [7.50000000e-01 3.91705472e-01 2.50000000e-01] [1.00000000e+00 3.26593225e-01 3.78149006e-01] [1.00000000e+00 1.73406775e-01 8.78149006e-01] [1.00000000e+00 8.26593225e-01 1.21850994e-01] [1.00000000e+00 6.73406775e-01 6.21850994e-01] [5.00000000e-01 8.26593225e-01 3.78149006e-01] [5.00000000e-01 6.73406775e-01 8.78149006e-01] [5.00000000e-01 3.26593225e-01 1.21850994e-01] [5.00000000e-01 1.73406775e-01 6.21850994e-01] [6.69028883e-01 1.35341753e-01 5.93784383e-01] [3.30971117e-01 3.64658247e-01 9.37843829e-02] [3.30971117e-01 6.35341753e-01 9.06215617e-01] [6.69028883e-01 8.64658247e-01 4.06215617e-01] [1.69028883e-01 6.35341753e-01 5.93784383e-01] [8.30971117e-01 8.64658247e-01 9.37843829e-02] [8.30971117e-01 1.35341753e-01 9.06215617e-01] [1.69028883e-01 3.64658247e-01 4.06215617e-01] [3.30971117e-01 8.64658247e-01 4.06215617e-01] [6.69028883e-01 6.35341753e-01 9.06215617e-01] [6.69028883e-01 3.64658247e-01 9.37843829e-02] [3.30971117e-01 1.35341753e-01 5.93784383e-01] [8.30971117e-01 3.64658247e-01 4.06215617e-01] [1.69028883e-01 1.35341753e-01 9.06215617e-01] [1.69028883e-01 8.64658247e-01 9.37843829e-02] [8.30971117e-01 6.35341753e-01 5.93784383e-01]] cellpar = Cell([[9.045196316507527, 2.01310111164775e-37, 0.0], [5.970305711108488e-37, 10.144719598437531, 0.0], [0.0, 0.0, 8.93862624375163]]) forces = [[-5.22612433e-31 -1.25043323e-31 2.20354150e-31] [ 3.34471957e-31 7.44401609e-69 5.50885374e-32] [-1.39363316e-31 -1.56304154e-32 1.65265612e-31] [ 7.35896995e-69 1.25043323e-31 1.10177075e-31] [-2.02076807e-31 1.25043323e-31 0.00000000e+00] [ 1.67235979e-31 -6.25216616e-32 -5.50885374e-32] [-1.11490652e-31 -1.25043323e-31 0.00000000e+00] [ 5.57453262e-31 1.24066935e-68 5.50885374e-32] [-1.95859438e-09 -7.81520770e-33 1.10177075e-31] [ 1.95859438e-09 4.35905246e-47 2.20354150e-31] [-1.95859438e-09 -4.35905246e-47 0.00000000e+00] [ 1.95859438e-09 -1.25043323e-31 2.75442687e-31] [ 1.95859438e-09 4.35905246e-47 -1.10177075e-31] [-1.95859438e-09 -4.35905246e-47 -2.20354150e-31] [ 1.95859438e-09 4.35905246e-47 0.00000000e+00] [-1.95859438e-09 1.25043323e-31 -2.75442687e-31] [ 2.22981305e-31 -1.26391615e-09 0.00000000e+00] [ 2.09044973e-31 1.26391615e-09 -1.99695948e-31] [-7.43831876e-47 -1.26391615e-09 4.40708299e-31] [-3.48408289e-32 1.26391615e-09 0.00000000e+00] [-1.81172310e-31 1.26391615e-09 2.06582015e-32] [-1.39363316e-31 -1.26391615e-09 0.00000000e+00] [ 7.43831876e-47 1.26391615e-09 6.05973912e-31] [-1.11490652e-31 -1.26391615e-09 0.00000000e+00] [-9.11380108e-47 -1.54861344e-09 1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 -1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 -1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 1.84398803e-09] [-9.11380108e-47 -1.54861344e-09 -1.84398803e-09] [ 9.11380108e-47 1.54861344e-09 -1.84398803e-09] [ 4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 6.16785013e-09] [-4.32812934e-09 -6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 6.77503911e-09 -6.16785013e-09] [ 4.32812934e-09 -6.77503911e-09 6.16785013e-09] [-4.32812934e-09 6.77503911e-09 6.16785013e-09]] stress = [ 3.28656515e-10 1.06624684e-10 6.66251483e-11 0.00000000e+00 0.00000000e+00 -1.14485879e-47] energy per atom = -1.5227924844911074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0