element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 16:26:03 -18.462856 0.174821 BFGS: 1 16:26:03 -18.465563 0.172175 BFGS: 2 16:26:03 -18.482557 0.145487 BFGS: 3 16:26:03 -18.484772 0.142488 BFGS: 4 16:26:03 -18.498082 0.235498 BFGS: 5 16:26:03 -18.511273 0.270749 BFGS: 6 16:26:03 -18.525508 0.253081 BFGS: 7 16:26:03 -18.538930 0.174483 BFGS: 8 16:26:03 -18.545376 0.058471 BFGS: 9 16:26:03 -18.545875 0.052406 BFGS: 10 16:26:03 -18.546357 0.049525 BFGS: 11 16:26:03 -18.546785 0.046568 BFGS: 12 16:26:03 -18.547680 0.046420 BFGS: 13 16:26:03 -18.548276 0.051972 BFGS: 14 16:26:03 -18.548575 0.057448 BFGS: 15 16:26:03 -18.548761 0.059903 BFGS: 16 16:26:03 -18.549094 0.060628 BFGS: 17 16:26:03 -18.549769 0.056620 BFGS: 18 16:26:03 -18.550916 0.042224 BFGS: 19 16:26:03 -18.552080 0.024271 BFGS: 20 16:26:03 -18.552575 0.008410 BFGS: 21 16:26:03 -18.552639 0.001171 BFGS: 22 16:26:03 -18.552641 0.000187 BFGS: 23 16:26:03 -18.552641 0.000011 BFGS: 24 16:26:03 -18.552641 0.000000 BFGS: 25 16:26:03 -18.552641 0.000000 BFGS: 26 16:26:03 -18.552641 0.000000 Minimization converged after 26 steps. Maximum force component: 3.736509704667268e-09 eV/Angstrom Maximum stress component: 1.433578751692409e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [4.05239552e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 4.05239559e-01 6.34633856e-32] [5.94760441e-01 5.94760448e-01 0.00000000e+00] [5.94760441e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 5.94760448e-01 5.00000000e-01] [4.05239552e-01 4.05239559e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.38302425e-01] [6.66666663e-01 3.33333337e-01 9.38302425e-01] [6.66666663e-01 3.33333337e-01 5.61697575e-01] [3.33333330e-01 6.66666670e-01 6.16975747e-02]] cellpar = Cell([[4.959209779754698, 5.462461363805772e-18, -3.642450070655829e-37], [-2.479604889877349, 4.2948016519638, -6.576665274081096e-37], [-1.7182559356209594e-36, 6.371475909945311e-37, 8.534274524536011]]) forces = [[-3.82043625e-32 1.32343794e-32 -1.12205925e-30] [ 3.31104475e-32 -2.20572990e-32 4.90900924e-31] [ 3.73650970e-09 4.11554274e-27 1.40257407e-31] [-1.86825485e-09 3.23591233e-09 7.01287034e-32] [-1.86825485e-09 -3.23591233e-09 7.69957823e-46] [-3.73650970e-09 -4.11575449e-27 -1.40257407e-31] [ 1.86825485e-09 -3.23591233e-09 2.80514814e-31] [ 1.86825485e-09 3.23591233e-09 1.40257407e-31] [-6.11269799e-32 1.05875035e-31 -9.23246188e-10] [ 1.85882612e-46 -6.89272513e-47 -9.23246188e-10] [-1.85882612e-46 6.89272513e-47 9.23246188e-10] [-1.85882612e-46 6.89272513e-47 9.23246188e-10]] stress = [ 1.43357875e-10 1.43357875e-10 -2.00862411e-11 -1.21351336e-46 -9.58145166e-48 -8.55239468e-27] energy per atom = -1.5460534476376757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0