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 15:07:06 -72.958157 0.156945 BFGS: 1 15:07:06 -72.967257 0.130530 BFGS: 2 15:07:06 -72.992800 0.106668 BFGS: 3 15:07:06 -72.994405 0.106706 BFGS: 4 15:07:07 -73.018899 0.101880 BFGS: 5 15:07:07 -73.021193 0.100068 BFGS: 6 15:07:07 -73.023589 0.098903 BFGS: 7 15:07:07 -73.028000 0.097800 BFGS: 8 15:07:07 -73.030973 0.097814 BFGS: 9 15:07:07 -73.033361 0.097765 BFGS: 10 15:07:07 -73.036186 0.096519 BFGS: 11 15:07:07 -73.041459 0.091789 BFGS: 12 15:07:07 -73.048536 0.082175 BFGS: 13 15:07:07 -73.054423 0.071670 BFGS: 14 15:07:07 -73.058953 0.071989 BFGS: 15 15:07:07 -73.061317 0.074051 BFGS: 16 15:07:07 -73.064140 0.067531 BFGS: 17 15:07:07 -73.069049 0.054174 BFGS: 18 15:07:07 -73.074496 0.051913 BFGS: 19 15:07:07 -73.078545 0.055413 BFGS: 20 15:07:07 -73.079791 0.055797 BFGS: 21 15:07:07 -73.080582 0.050550 BFGS: 22 15:07:07 -73.081758 0.038525 BFGS: 23 15:07:08 -73.083258 0.018782 BFGS: 24 15:07:08 -73.084269 0.013790 BFGS: 25 15:07:08 -73.084561 0.012455 BFGS: 26 15:07:08 -73.084612 0.010373 BFGS: 27 15:07:08 -73.084649 0.008967 BFGS: 28 15:07:08 -73.084763 0.009528 BFGS: 29 15:07:08 -73.085007 0.011764 BFGS: 30 15:07:08 -73.085519 0.017311 BFGS: 31 15:07:08 -73.086254 0.022210 BFGS: 32 15:07:08 -73.086840 0.021380 BFGS: 33 15:07:08 -73.087114 0.016251 BFGS: 34 15:07:09 -73.087230 0.016712 BFGS: 35 15:07:09 -73.087292 0.017095 BFGS: 36 15:07:09 -73.087349 0.017297 BFGS: 37 15:07:09 -73.087380 0.017269 BFGS: 38 15:07:09 -73.087405 0.017377 BFGS: 39 15:07:09 -73.087451 0.017999 BFGS: 40 15:07:09 -73.087565 0.018861 BFGS: 41 15:07:09 -73.087849 0.019897 BFGS: 42 15:07:10 -73.088478 0.020564 BFGS: 43 15:07:10 -73.089198 0.020089 BFGS: 44 15:07:10 -73.090010 0.019006 BFGS: 45 15:07:10 -73.090873 0.018034 BFGS: 46 15:07:10 -73.091728 0.015750 BFGS: 47 15:07:10 -73.092498 0.012161 BFGS: 48 15:07:10 -73.093080 0.009749 BFGS: 49 15:07:10 -73.093314 0.009296 BFGS: 50 15:07:10 -73.093323 0.009227 BFGS: 51 15:07:10 -73.093330 0.009136 BFGS: 52 15:07:10 -73.093333 0.009097 BFGS: 53 15:07:10 -73.093354 0.008815 BFGS: 54 15:07:10 -73.093394 0.008284 BFGS: 55 15:07:10 -73.093496 0.006911 BFGS: 56 15:07:11 -73.093676 0.004559 BFGS: 57 15:07:11 -73.093895 0.003738 BFGS: 58 15:07:11 -73.094014 0.001728 BFGS: 59 15:07:11 -73.094038 0.000436 BFGS: 60 15:07:11 -73.094039 0.000047 BFGS: 61 15:07:11 -73.094039 0.000005 BFGS: 62 15:07:11 -73.094039 0.000001 BFGS: 63 15:07:11 -73.094039 0.000000 BFGS: 64 15:07:11 -73.094039 0.000000 Minimization converged after 64 steps. Maximum force component: 6.7750422691730686e-09 eV/Angstrom Maximum stress component: 3.2865646263126476e-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 1.05177357e-35] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.05529776e-35] [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 0.00000000e+00] [1.77736122e-01 5.00000000e-01 5.00000000e-01] [3.22263878e-01 5.00000000e-01 0.00000000e+00] [6.77736122e-01 8.58840431e-17 5.00000000e-01] [1.77736122e-01 8.58840431e-17 6.07583553e-37] [8.22263878e-01 5.00000000e-01 5.00000000e-01] [6.77736122e-01 5.00000000e-01 6.28886473e-37] [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, 1.3466211965316727e-36, 0.0], [2.1127082252138888e-36, 10.144719598437531, 0.0], [0.0, 0.0, 8.938626243751628]]) forces = [[-1.11490652e-31 -1.65983878e-68 1.10177075e-31] [-5.57453262e-32 -8.29919388e-69 4.40708299e-31] [-2.22981305e-31 -3.31967755e-68 -7.71239524e-31] [-1.11490652e-31 2.34456231e-31 6.61062449e-31] [ 9.05861551e-32 1.34861900e-68 -4.95796837e-31] [ 2.22981305e-31 2.50086646e-31 -3.30531225e-31] [ 1.11490652e-31 1.65983878e-68 8.81416599e-31] [-1.11490652e-31 3.12608308e-32 -2.20354150e-31] [-1.95859472e-09 2.50086646e-31 0.00000000e+00] [ 1.95859472e-09 2.91589598e-46 0.00000000e+00] [-1.95859472e-09 2.50086646e-31 0.00000000e+00] [ 1.95859472e-09 2.91589598e-46 0.00000000e+00] [ 1.95859472e-09 2.91589598e-46 0.00000000e+00] [-1.95859472e-09 -2.91589598e-46 0.00000000e+00] [ 1.95859472e-09 2.91589598e-46 0.00000000e+00] [-1.95859472e-09 -2.91589598e-46 0.00000000e+00] [-2.22981305e-31 -1.26391510e-09 0.00000000e+00] [ 2.63219086e-46 1.26391510e-09 3.02986956e-31] [-5.57453262e-32 -1.26391510e-09 0.00000000e+00] [-5.57453262e-32 1.26391510e-09 1.65265612e-31] [ 1.67235979e-31 1.26391510e-09 8.60758397e-32] [ 5.57453262e-32 -1.26391510e-09 -2.20354150e-31] [-1.11490652e-31 1.26391510e-09 5.50885374e-32] [-2.63219086e-46 -1.26391510e-09 -2.20354150e-31] [-2.78726631e-32 -1.54861240e-09 1.84398936e-09] [ 3.22509274e-46 1.54861240e-09 1.84398936e-09] [-3.22509274e-46 -1.54861240e-09 -1.84398936e-09] [ 1.39363316e-32 1.54861240e-09 -1.84398936e-09] [-1.39363316e-32 -1.54861240e-09 1.84398936e-09] [ 3.22509274e-46 1.54861240e-09 1.84398936e-09] [-3.22509274e-46 -1.54861240e-09 -1.84398936e-09] [ 3.22509274e-46 1.54861240e-09 -1.84398936e-09] [ 4.32813021e-09 6.77504227e-09 6.16784936e-09] [-4.32813021e-09 -6.77504227e-09 6.16784936e-09] [-4.32813021e-09 6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 -6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 6.77504227e-09 6.16784936e-09] [-4.32813021e-09 -6.77504227e-09 6.16784936e-09] [-4.32813021e-09 6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 -6.77504227e-09 -6.16784936e-09] [-4.32813021e-09 -6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 -6.77504227e-09 6.16784936e-09] [-4.32813021e-09 6.77504227e-09 6.16784936e-09] [-4.32813021e-09 -6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 6.77504227e-09 -6.16784936e-09] [ 4.32813021e-09 -6.77504227e-09 6.16784936e-09] [-4.32813021e-09 6.77504227e-09 6.16784936e-09]] stress = [ 3.28656463e-10 1.06624689e-10 6.66251431e-11 0.00000000e+00 0.00000000e+00 -1.34326721e-34] energy per atom = -1.5227924844911067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0