element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 09:09:20 -263.186874 2.542742 BFGS: 1 09:09:21 -264.264421 1.311059 BFGS: 2 09:09:21 -264.636358 0.399576 BFGS: 3 09:09:21 -264.678228 0.312453 BFGS: 4 09:09:21 -264.706509 0.310820 BFGS: 5 09:09:21 -264.716238 0.296441 BFGS: 6 09:09:21 -264.738790 0.244469 BFGS: 7 09:09:21 -264.749002 0.210687 BFGS: 8 09:09:21 -264.757272 0.179094 BFGS: 9 09:09:21 -264.763681 0.152017 BFGS: 10 09:09:21 -264.769860 0.121556 BFGS: 11 09:09:21 -264.775222 0.130506 BFGS: 12 09:09:21 -264.780483 0.155027 BFGS: 13 09:09:21 -264.786035 0.144347 BFGS: 14 09:09:21 -264.792014 0.111845 BFGS: 15 09:09:21 -264.797531 0.122904 BFGS: 16 09:09:21 -264.801277 0.090825 BFGS: 17 09:09:21 -264.802883 0.041799 BFGS: 18 09:09:21 -264.803332 0.024256 BFGS: 19 09:09:21 -264.803450 0.011918 BFGS: 20 09:09:21 -264.803506 0.009977 BFGS: 21 09:09:21 -264.803546 0.007452 BFGS: 22 09:09:21 -264.803566 0.004476 BFGS: 23 09:09:21 -264.803571 0.004604 BFGS: 24 09:09:21 -264.803572 0.004660 BFGS: 25 09:09:21 -264.803573 0.004661 BFGS: 26 09:09:21 -264.803577 0.004524 BFGS: 27 09:09:21 -264.803584 0.005662 BFGS: 28 09:09:21 -264.803597 0.007215 BFGS: 29 09:09:21 -264.803610 0.005797 BFGS: 30 09:09:21 -264.803616 0.002253 BFGS: 31 09:09:21 -264.803617 0.000299 BFGS: 32 09:09:21 -264.803617 0.000018 BFGS: 33 09:09:21 -264.803617 0.000002 BFGS: 34 09:09:21 -264.803617 0.000000 BFGS: 35 09:09:21 -264.803617 0.000000 BFGS: 36 09:09:21 -264.803617 0.000000 Minimization converged after 36 steps. Maximum force component: 4.808509437848052e-09 eV/Angstrom Maximum stress component: 6.815008331568644e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.89906344e-01 8.10093656e-01 0.00000000e+00] [1.89906344e-01 3.79812688e-01 1.41697651e-35] [6.20187312e-01 8.10093656e-01 0.00000000e+00] [8.10093656e-01 1.89906344e-01 6.56479329e-35] [8.10093656e-01 6.20187312e-01 5.96842525e-35] [3.79812688e-01 1.89906344e-01 0.00000000e+00] [4.21326053e-01 5.78673947e-01 5.96079716e-36] [4.21326053e-01 8.42652106e-01 1.09611940e-35] [1.57347894e-01 5.78673947e-01 4.02350221e-35] [5.78673947e-01 4.21326053e-01 0.00000000e+00] [5.78673947e-01 1.57347894e-01 0.00000000e+00] [8.42652106e-01 4.21326053e-01 0.00000000e+00] [2.49344087e-01 7.50655913e-01 5.00000000e-01] [2.49344087e-01 4.98688174e-01 5.00000000e-01] [5.01311826e-01 7.50655913e-01 5.00000000e-01] [7.50655913e-01 2.49344087e-01 5.00000000e-01] [7.50655913e-01 5.01311826e-01 5.00000000e-01] [4.98688174e-01 2.49344087e-01 5.00000000e-01] [6.25151158e-01 0.00000000e+00 3.31344110e-01] [1.00000000e+00 6.25151158e-01 3.31344110e-01] [3.74848842e-01 3.74848842e-01 3.31344110e-01] [1.00000000e+00 3.74848842e-01 6.68655890e-01] [3.74848842e-01 0.00000000e+00 6.68655890e-01] [6.25151158e-01 6.25151158e-01 6.68655890e-01] [5.40359785e-01 8.51935836e-01 2.20845076e-01] [1.48064164e-01 6.88423949e-01 2.20845076e-01] [3.11576051e-01 4.59640215e-01 2.20845076e-01] [1.48064164e-01 4.59640215e-01 7.79154924e-01] [3.11576051e-01 8.51935836e-01 7.79154924e-01] [5.40359785e-01 6.88423949e-01 7.79154924e-01] [4.59640215e-01 1.48064164e-01 7.79154924e-01] [8.51935836e-01 3.11576051e-01 7.79154924e-01] [6.88423949e-01 5.40359785e-01 7.79154924e-01] [8.51935836e-01 5.40359785e-01 2.20845076e-01] [6.88423949e-01 1.48064164e-01 2.20845076e-01] [4.59640215e-01 3.11576051e-01 2.20845076e-01]] cellpar = Cell([[11.797740691382193, 1.77028279382778e-18, 9.130426374427646e-37], [-5.898870345691097, 10.217143145998369, 1.9240802193922543e-37], [-4.869586994377212e-37, -1.6357835248122644e-36, 4.475951749623878]]) forces = [[-7.39681135e-10 4.27055103e-10 -3.53090335e-30] [-9.83593176e-26 -8.54110205e-10 1.17696778e-30] [ 7.39681135e-10 4.27055103e-10 -5.29635502e-30] [ 7.39681135e-10 -4.27055103e-10 5.88483891e-31] [ 9.83593176e-26 8.54110205e-10 -2.35393557e-30] [-7.39681135e-10 -4.27055103e-10 4.70787113e-30] [ 4.27811728e-10 -2.46997217e-10 1.74211853e-47] [-3.51015710e-26 4.93994433e-10 1.47120973e-31] [-4.27811728e-10 -2.46997217e-10 -4.87966371e-47] [-4.27811728e-10 2.46997217e-10 -1.74211853e-47] [ 4.86798031e-26 -4.93994433e-10 -4.41362919e-31] [ 4.27811728e-10 2.46997217e-10 -1.17696778e-30] [ 3.42223631e-09 -1.97582905e-09 3.23666140e-30] [-6.38559025e-25 3.95165811e-09 -5.88483891e-31] [-3.42223631e-09 -1.97582905e-09 -8.82725837e-31] [-3.42223631e-09 1.97582905e-09 -4.11938724e-30] [-2.76334322e-25 -3.95165811e-09 5.88483891e-31] [ 3.42223631e-09 1.97582905e-09 3.90343724e-46] [ 7.82099649e-10 1.13997867e-28 -4.80850944e-09] [-3.91049825e-10 6.77318165e-10 -4.80850944e-09] [-3.91049825e-10 -6.77318165e-10 -4.80850944e-09] [ 3.91049825e-10 -6.77318165e-10 4.80850944e-09] [-7.82099649e-10 -1.25416065e-28 4.80850944e-09] [ 3.91049825e-10 6.77318165e-10 4.80850944e-09] [-7.50340048e-10 2.61701651e-10 -1.70995885e-09] [ 1.48529746e-10 -7.80664369e-10 -1.70995885e-09] [ 6.01810302e-10 5.18962718e-10 -1.70995885e-09] [-6.01810302e-10 5.18962718e-10 1.70995885e-09] [ 7.50340048e-10 2.61701651e-10 1.70995885e-09] [-1.48529746e-10 -7.80664369e-10 1.70995885e-09] [ 7.50340048e-10 -2.61701651e-10 1.70995885e-09] [-1.48529746e-10 7.80664369e-10 1.70995885e-09] [-6.01810302e-10 -5.18962718e-10 1.70995885e-09] [ 6.01810302e-10 -5.18962718e-10 -1.70995885e-09] [-7.50340048e-10 -2.61701651e-10 -1.70995885e-09] [ 1.48529746e-10 7.80664369e-10 -1.70995885e-09]] stress = [6.81500833e-11 6.81500833e-11 4.49147264e-11 3.03166236e-47 1.99184219e-32 2.31962178e-26] energy per atom = -7.355656025570822 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0