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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 17:07:48 -107.946775 0.659911 BFGS: 1 17:07:48 -107.967822 0.680297 BFGS: 2 17:07:48 -108.036212 0.630358 BFGS: 3 17:07:48 -108.083453 0.654500 BFGS: 4 17:07:48 -108.127865 0.689080 BFGS: 5 17:07:49 -108.172525 0.592312 BFGS: 6 17:07:49 -108.216348 0.506246 BFGS: 7 17:07:49 -108.257678 0.453627 BFGS: 8 17:07:49 -108.293040 0.676175 BFGS: 9 17:07:49 -108.313480 0.685918 BFGS: 10 17:07:49 -108.330975 0.522925 BFGS: 11 17:07:49 -108.342610 0.322707 BFGS: 12 17:07:49 -108.352901 0.322110 BFGS: 13 17:07:49 -108.370354 0.368944 BFGS: 14 17:07:49 -108.390300 0.461180 BFGS: 15 17:07:49 -108.407039 0.401391 BFGS: 16 17:07:49 -108.418193 0.243367 BFGS: 17 17:07:49 -108.421517 0.048635 BFGS: 18 17:07:50 -108.421658 0.012523 BFGS: 19 17:07:50 -108.421675 0.000500 BFGS: 20 17:07:50 -108.421675 0.000170 BFGS: 21 17:07:50 -108.421675 0.000017 BFGS: 22 17:07:50 -108.421675 0.000002 BFGS: 23 17:07:50 -108.421675 0.000000 BFGS: 24 17:07:50 -108.421675 0.000000 Minimization converged after 24 steps. Maximum force component: 1.2326862169897983e-09 eV/Angstrom Maximum stress component: 4.747697181661534e-11 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] [3.87770660e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 3.87770667e-01 2.68496154e-32] [6.12229333e-01 6.12229340e-01 2.53539045e-33] [6.12229333e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 6.12229340e-01 5.00000000e-01] [3.87770660e-01 3.87770667e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.37657447e-01] [6.66666663e-01 3.33333337e-01 9.37657447e-01] [6.66666663e-01 3.33333337e-01 5.62342553e-01] [3.33333330e-01 6.66666670e-01 6.23425532e-02]] cellpar = Cell([[4.882032288225235, 8.124031618728358e-18, 6.051557949675167e-37], [-2.4410161441126177, 4.227963983698926, -3.016773956287674e-37], [9.175478024310227e-37, -2.6423368799834085e-36, 8.535404629032742]]) forces = [[-7.23817590e-67 2.08443626e-66 -6.73324702e-30] [-8.02342585e-32 6.94849062e-32 6.17214310e-30] [-2.66384098e-10 -4.43281139e-28 -5.61103919e-31] [ 1.33192049e-10 -2.30695396e-10 1.64607803e-47] [ 1.33192049e-10 2.30695396e-10 -1.40275980e-30] [ 2.66384098e-10 4.42169380e-28 -1.12220784e-30] [-1.33192049e-10 2.30695396e-10 -1.64607803e-47] [-1.33192049e-10 -2.30695396e-10 2.24441567e-30] [ 1.60468517e-30 -5.55879249e-31 -1.23268622e-09] [-1.60468517e-31 2.77939625e-31 -1.23268622e-09] [-1.12327962e-30 1.94557737e-30 1.23268622e-09] [ 3.20937034e-31 -5.55879249e-31 1.23268622e-09]] stress = [-2.89404771e-11 -2.89404771e-11 -4.74769718e-11 -1.36623390e-33 -2.36638653e-33 -2.71820300e-28] energy per atom = -9.035139581756455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0