element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 16:18:11 -172.565546 2.764024 BFGS: 1 16:18:11 -173.256753 1.045262 BFGS: 2 16:18:11 -173.462340 0.599990 BFGS: 3 16:18:11 -173.527781 0.512273 BFGS: 4 16:18:11 -173.545171 0.521738 BFGS: 5 16:18:12 -173.582077 0.494629 BFGS: 6 16:18:12 -173.624377 0.513482 BFGS: 7 16:18:12 -173.663699 0.517706 BFGS: 8 16:18:12 -173.700426 0.442867 BFGS: 9 16:18:12 -173.733517 0.342306 BFGS: 10 16:18:12 -173.762650 0.350416 BFGS: 11 16:18:13 -173.787530 0.331845 BFGS: 12 16:18:13 -173.807158 0.259981 BFGS: 13 16:18:13 -173.818294 0.119500 BFGS: 14 16:18:13 -173.820438 0.097521 BFGS: 15 16:18:13 -173.821575 0.067153 BFGS: 16 16:18:13 -173.821734 0.059684 BFGS: 17 16:18:13 -173.821934 0.052648 BFGS: 18 16:18:13 -173.822326 0.042232 BFGS: 19 16:18:13 -173.823091 0.065550 BFGS: 20 16:18:13 -173.824099 0.070362 BFGS: 21 16:18:13 -173.824809 0.042593 BFGS: 22 16:18:14 -173.825012 0.011739 BFGS: 23 16:18:14 -173.825032 0.001187 BFGS: 24 16:18:14 -173.825032 0.000193 BFGS: 25 16:18:14 -173.825033 0.000075 BFGS: 26 16:18:14 -173.825033 0.000012 BFGS: 27 16:18:14 -173.825033 0.000001 BFGS: 28 16:18:15 -173.825033 0.000000 BFGS: 29 16:18:15 -173.825033 0.000000 BFGS: 30 16:18:15 -173.825033 0.000000 BFGS: 31 16:18:15 -173.825033 0.000000 Minimization converged after 31 steps. Maximum force component: 6.0908773580337075e-09 eV/Angstrom Maximum stress component: 1.4305062051391975e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.36513690e-52 5.00000000e-01 2.73670187e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.94228453e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [2.56843170e-01 2.56843170e-01 0.00000000e+00] [7.43156830e-01 7.43156830e-01 4.10505281e-34] [7.43156830e-01 2.56843170e-01 5.00000000e-01] [2.56843170e-01 7.43156830e-01 5.00000000e-01] [2.49915820e-01 0.00000000e+00 2.50000000e-01] [7.50084180e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.49915820e-01 7.50000000e-01] [1.47053422e-35 7.50084180e-01 7.50000000e-01] [7.50084180e-01 0.00000000e+00 7.50000000e-01] [2.49915820e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 7.50084180e-01 2.50000000e-01] [8.59583078e-36 2.49915820e-01 2.50000000e-01] [6.79602021e-02 3.15479845e-01 4.58397564e-33] [9.32039798e-01 6.84520155e-01 0.00000000e+00] [6.84520155e-01 6.79602021e-02 5.00000000e-01] [3.15479845e-01 9.32039798e-01 5.00000000e-01] [9.32039798e-01 3.15479845e-01 5.00000000e-01] [6.79602021e-02 6.84520155e-01 5.00000000e-01] [3.15479845e-01 6.79602021e-02 3.76296508e-34] [6.84520155e-01 9.32039798e-01 0.00000000e+00]] cellpar = Cell([[8.398137392961615, 7.409616496512916e-36, -6.98112669003426e-32], [1.3537835323963491e-35, 8.398137392961615, -8.102058595453444e-18], [1.747623007755787e-32, -5.516524542765167e-18, 5.629929844368602]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.77850591e-09 -4.77850591e-09 4.61002093e-27] [ 4.77850591e-09 4.77850591e-09 -4.60995153e-27] [ 4.77850591e-09 -4.77850591e-09 4.60996888e-27] [-4.77850591e-09 4.77850591e-09 -4.61003828e-27] [-2.50212562e-09 -2.20869546e-45 1.11030789e-30] [ 2.50212562e-09 2.20760752e-45 -2.07994405e-41] [-4.03343777e-45 -2.50212562e-09 2.41391245e-27] [ 4.03343777e-45 2.50212562e-09 -2.41373896e-27] [ 2.50212562e-09 2.20733553e-45 2.77576972e-31] [-2.50212562e-09 -2.20760752e-45 2.07994405e-41] [ 4.03343777e-45 2.50212562e-09 -2.41391245e-27] [-4.03343777e-45 -2.50212562e-09 2.41391245e-27] [ 5.28774986e-09 6.09087736e-09 -5.87617639e-27] [-5.28774986e-09 -6.09087736e-09 5.87634987e-27] [-6.09087736e-09 5.28774986e-09 -5.10132869e-27] [ 6.09087736e-09 -5.28774986e-09 5.10160627e-27] [-5.28774986e-09 6.09087736e-09 -5.87641927e-27] [ 5.28774986e-09 -6.09087736e-09 5.87607230e-27] [ 6.09087736e-09 5.28774986e-09 -5.10153687e-27] [-6.09087736e-09 -5.28774986e-09 5.10139808e-27]] stress = [ 3.82784811e-11 3.82784811e-11 -1.43050621e-10 5.87301611e-26 2.08556864e-33 -7.04947059e-49] energy per atom = -7.24270968919681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0