element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 14:55:01 -695.917468 4.0437 BFGS: 1 14:55:01 -704.785724 1.2979 BFGS: 2 14:55:02 -706.011102 0.3540 BFGS: 3 14:55:02 -706.043355 0.0370 BFGS: 4 14:55:02 -706.043479 0.0335 BFGS: 5 14:55:03 -706.043549 0.0324 BFGS: 6 14:55:03 -706.044066 0.0257 BFGS: 7 14:55:03 -706.044865 0.0295 BFGS: 8 14:55:03 -706.046243 0.0354 BFGS: 9 14:55:03 -706.047329 0.0243 BFGS: 10 14:55:04 -706.047711 0.0072 BFGS: 11 14:55:04 -706.047753 0.0007 BFGS: 12 14:55:04 -706.047754 0.0000 BFGS: 13 14:55:04 -706.047754 0.0000 BFGS: 14 14:55:04 -706.047754 0.0000 BFGS: 15 14:55:05 -706.047754 0.0000 Minimization converged after 15 steps. Maximum force component: 1.0650282367106226e-09 eV/Angstrom Maximum stress component: 2.6866720705273403e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.82288263e-01 5.80926431e-17 5.80926431e-17] [1.17711737e-01 5.00000000e-01 5.00000000e-01] [6.17711737e-01 5.00000000e-01 5.80926431e-17] [3.82288263e-01 5.80926431e-17 5.00000000e-01] [6.54816240e-33 8.82288263e-01 5.80926431e-17] [5.00000000e-01 1.17711737e-01 5.00000000e-01] [4.49383348e-34 6.17711737e-01 5.00000000e-01] [5.00000000e-01 3.82288263e-01 5.80926431e-17] [1.79753366e-33 5.80926431e-17 8.82288263e-01] [5.00000000e-01 5.00000000e-01 1.17711737e-01] [5.00000000e-01 5.80926431e-17 6.17711737e-01] [0.00000000e+00 5.00000000e-01 3.82288263e-01] [7.50000000e-01 1.32288263e-01 7.50000000e-01] [2.50000000e-01 3.67711737e-01 2.50000000e-01] [2.50000000e-01 8.67711737e-01 7.50000000e-01] [7.50000000e-01 6.32288263e-01 2.50000000e-01] [6.32288263e-01 2.50000000e-01 7.50000000e-01] [8.67711737e-01 7.50000000e-01 2.50000000e-01] [3.67711737e-01 2.50000000e-01 2.50000000e-01] [1.32288263e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.67711737e-01] [2.50000000e-01 7.50000000e-01 6.32288263e-01] [7.50000000e-01 7.50000000e-01 1.32288263e-01] [2.50000000e-01 2.50000000e-01 3.67711737e-01] [6.32288263e-01 7.50000000e-01 2.50000000e-01] [8.67711737e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.32288263e-01 7.50000000e-01] [7.50000000e-01 8.67711737e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.32288263e-01] [2.50000000e-01 7.50000000e-01 8.67711737e-01] [3.46667356e-33 3.82288263e-01 5.00000000e-01] [5.00000000e-01 6.17711737e-01 5.80926431e-17] [6.17711737e-01 5.80926431e-17 5.00000000e-01] [3.82288263e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.82288263e-01] [6.74075383e-33 5.00000000e-01 6.17711737e-01] [8.82288263e-01 5.00000000e-01 5.00000000e-01] [1.17711737e-01 5.80926431e-17 5.80926431e-17] [6.74075380e-33 1.17711737e-01 5.80926431e-17] [5.00000000e-01 8.82288263e-01 5.00000000e-01] [3.67711737e-01 7.50000000e-01 7.50000000e-01] [1.32288263e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.67711737e-01] [2.50000000e-01 2.50000000e-01 1.32288263e-01] [2.50000000e-01 1.32288263e-01 2.50000000e-01] [7.50000000e-01 3.67711737e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.82288263e-01] [4.49381759e-34 5.80926431e-17 1.17711737e-01] [1.84206327e-01 1.84206327e-01 1.84206327e-01] [8.15793673e-01 3.15793673e-01 6.84206327e-01] [3.15793673e-01 6.84206327e-01 8.15793673e-01] [6.84206327e-01 8.15793673e-01 3.15793673e-01] [9.34206327e-01 4.34206327e-01 5.65793673e-01] [6.57936732e-02 6.57936732e-02 6.57936732e-02] [4.34206327e-01 5.65793673e-01 9.34206327e-01] [5.65793673e-01 9.34206327e-01 4.34206327e-01] [4.34206327e-01 9.34206327e-01 5.65793673e-01] [9.34206327e-01 5.65793673e-01 4.34206327e-01] [5.65793673e-01 4.34206327e-01 9.34206327e-01] [3.15793673e-01 8.15793673e-01 6.84206327e-01] [8.15793673e-01 6.84206327e-01 3.15793673e-01] [6.84206327e-01 3.15793673e-01 8.15793673e-01] [1.84206327e-01 6.84206327e-01 6.84206327e-01] [8.15793673e-01 8.15793673e-01 1.84206327e-01] [3.15793673e-01 1.84206327e-01 3.15793673e-01] [9.34206327e-01 9.34206327e-01 6.57936732e-02] [6.57936732e-02 5.65793673e-01 5.65793673e-01] [4.34206327e-01 6.57936732e-02 4.34206327e-01] [4.34206327e-01 4.34206327e-01 6.57936732e-02] [9.34206327e-01 6.57936732e-02 9.34206327e-01] [3.15793673e-01 3.15793673e-01 1.84206327e-01] [8.15793673e-01 1.84206327e-01 8.15793673e-01] [6.84206327e-01 1.84206327e-01 6.84206327e-01] [1.84206327e-01 8.15793673e-01 8.15793673e-01] [5.65793673e-01 6.57936732e-02 5.65793673e-01] [6.57936732e-02 9.34206327e-01 9.34206327e-01] [6.57936732e-02 4.34206327e-01 4.34206327e-01] [1.84206327e-01 3.15793673e-01 3.15793673e-01] [6.84206327e-01 6.84206327e-01 1.84206327e-01] [5.65793673e-01 5.65793673e-01 6.57936732e-02]] cellpar = Cell([[15.299625650137845, -3.7105796236628125e-33, -1.3487782867793292e-34], [-6.182674834486739e-33, 15.299625650137845, 1.2532144084324719e-20], [1.0565487896526817e-33, 1.2532144084323899e-20, 15.299625650137845]]) forces = [[ 2.51443261e-31 5.02886522e-31 2.51443261e-31] [-1.50865957e-30 5.02886522e-31 5.02886522e-31] [ 4.40025707e-31 -1.50865957e-30 -1.44579875e-30] [-5.02886522e-31 -4.02309218e-30 5.02886522e-31] [ 1.25721631e-31 1.38293794e-30 -5.02886522e-31] [ 1.00577304e-30 -1.25721631e-30 1.50865957e-30] [-1.00577304e-30 2.01154609e-30 1.00577304e-30] [-3.22193363e-64 7.54329784e-31 -2.51443261e-31] [ 7.54329784e-31 5.02886522e-31 -5.02886522e-31] [ 2.51443261e-30 8.23843211e-52 1.00577304e-30] [-1.25721631e-31 -1.25721631e-31 6.28608153e-31] [-2.51443261e-30 -5.02886522e-31 -2.26298935e-30] [-2.51443261e-31 -5.02886522e-31 -4.11921605e-52] [-7.54329784e-31 -7.54329784e-31 -6.17882408e-52] [ 5.02886522e-31 2.51443261e-31 2.05960803e-52] [-2.51443261e-31 2.51443261e-31 2.05960803e-52] [-1.06502824e-09 -2.04297650e-31 2.51443261e-31] [ 1.06502824e-09 -2.58298612e-43 5.02886522e-31] [ 1.06502824e-09 6.91468968e-31 -9.38903282e-45] [-1.06502824e-09 -2.51443261e-31 1.00577304e-30] [-6.28608153e-31 -1.06502824e-09 -1.12382325e-30] [-6.28608153e-32 1.06502824e-09 7.93803974e-31] [-1.25721631e-31 1.06502824e-09 1.31240570e-30] [ 9.42912230e-32 -1.06502824e-09 7.05322368e-32] [ 1.88582446e-31 -8.09519178e-31 -1.06502824e-09] [ 6.60038561e-31 8.09519178e-31 1.06502824e-09] [ 3.77164892e-31 2.43771840e-31 1.06502824e-09] [-6.28608153e-31 -6.20936732e-31 -1.06502824e-09] [ 5.02886522e-31 -1.06502824e-09 -8.40949585e-31] [ 1.25721631e-31 1.06502824e-09 6.20936732e-31] [-1.11577947e-30 1.06502824e-09 1.58742177e-30] [-8.80051414e-31 -1.06502824e-09 -1.62670978e-30] [-1.06502824e-09 2.58298613e-43 5.02886522e-31] [ 1.06502824e-09 1.25721631e-31 -9.38903328e-45] [ 1.06502824e-09 7.54329784e-31 -9.38903277e-45] [-1.06502824e-09 -8.32905803e-31 -3.14304077e-31] [ 1.25721631e-30 8.72379993e-31 1.06502824e-09] [-5.97177745e-31 -9.03810401e-31 -1.06502824e-09] [-1.25721631e-31 -3.69493470e-31 -1.06502824e-09] [ 1.88582446e-31 1.87815304e-30 1.06502824e-09] [-1.06502824e-09 -9.42912230e-31 -2.51443261e-31] [ 1.06502824e-09 5.02886522e-31 -9.42912230e-31] [-4.40025707e-31 -1.06502824e-09 -5.89506324e-31] [-4.30384601e-43 1.06502824e-09 8.72379993e-31] [-7.35478318e-44 7.67142145e-33 -1.06502824e-09] [ 1.88582446e-31 1.18668407e-30 1.06502824e-09] [ 3.30019280e-31 -1.06502824e-09 -8.09519178e-31] [-3.77164892e-31 1.06502824e-09 8.72379993e-31] [ 1.06502824e-09 -1.25721631e-31 -3.37876882e-31] [-1.06502824e-09 1.13149468e-30 5.02886522e-31] [-5.65747338e-31 -1.20043487e-30 -1.06502824e-09] [ 7.35478318e-44 1.24954488e-30 1.06502824e-09] [-1.06502824e-09 -6.28608153e-32 1.06077626e-31] [ 1.06502824e-09 -2.58298613e-43 -5.02886522e-31] [-4.40025707e-31 1.06502824e-09 4.95215101e-31] [ 2.51443261e-31 -1.06502824e-09 -4.95215101e-31] [ 1.06502824e-09 1.88582446e-31 -2.35728057e-32] [-1.06502824e-09 -5.02886522e-31 5.02886522e-31] [ 7.35478318e-44 7.78088770e-31 1.06502824e-09] [ 1.25721631e-31 1.33393052e-31 -1.06502824e-09] [-4.71456115e-31 -1.06502824e-09 -1.18050209e-31] [-2.51443261e-31 1.06502824e-09 2.43771840e-31] [-7.54329784e-31 -2.43771840e-31 -1.06502824e-09] [ 6.28608153e-32 5.89506324e-31 1.06502824e-09] [-5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 -5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [-5.34438156e-10 5.34438156e-10 5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [-5.34438156e-10 5.34438156e-10 5.34438156e-10] [-5.34438156e-10 -5.34438156e-10 -5.34438156e-10] [ 5.34438156e-10 5.34438156e-10 5.34438156e-10]] stress = [-2.68667207e-11 -2.68667207e-11 -2.68667207e-11 -3.14024839e-28 -2.03608350e-33 -3.06591415e-50] energy per atom = -7.35466410870469 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0