element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 17:10:06 -44.366451 5.844198 BFGS: 1 17:10:07 -45.220327 5.542734 BFGS: 2 17:10:07 -46.029827 5.252402 BFGS: 3 17:10:07 -46.796572 4.972553 BFGS: 4 17:10:08 -47.522087 4.702577 BFGS: 5 17:10:08 -48.207810 4.441899 BFGS: 6 17:10:09 -48.855095 4.189982 BFGS: 7 17:10:09 -49.465217 3.946320 BFGS: 8 17:10:09 -50.039380 3.710441 BFGS: 9 17:10:10 -50.578717 3.481906 BFGS: 10 17:10:10 -51.084298 3.260307 BFGS: 11 17:10:11 -51.557137 3.045268 BFGS: 12 17:10:11 -51.998189 2.836441 BFGS: 13 17:10:11 -52.408364 2.633510 BFGS: 14 17:10:12 -52.788523 2.436187 BFGS: 15 17:10:12 -53.139488 2.244212 BFGS: 16 17:10:12 -53.462043 2.057356 BFGS: 17 17:10:13 -53.756940 1.875416 BFGS: 18 17:10:13 -54.025409 1.713597 BFGS: 19 17:10:13 -54.272067 1.575852 BFGS: 20 17:10:13 -54.498364 1.442106 BFGS: 21 17:10:13 -54.704894 1.312274 BFGS: 22 17:10:14 -54.892239 1.186301 BFGS: 23 17:10:14 -55.060976 1.064154 BFGS: 24 17:10:14 -55.211677 0.945827 BFGS: 25 17:10:14 -55.342123 0.781483 BFGS: 26 17:10:14 -55.446033 0.604784 BFGS: 27 17:10:14 -55.523798 0.432890 BFGS: 28 17:10:14 -55.576144 0.265875 BFGS: 29 17:10:14 -55.603809 0.103832 BFGS: 30 17:10:14 -55.608910 0.002665 BFGS: 31 17:10:14 -55.608914 0.000029 BFGS: 32 17:10:14 -55.608914 0.000000 Minimization converged after 32 steps. Maximum force component: 6.454104275177119e-30 eV/Angstrom Maximum stress component: 7.940826100808164e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.34853505e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.34853505e-36]] cellpar = Cell([[5.150352257068394, -4.571671591971115e-33, -7.637226141988858e-35], [-9.480292312463981e-33, 5.150352257068394, 6.628830852345524e-19], [6.322472271413397e-34, 6.628830852345509e-19, 5.150352257068394]]) forces = [[ 6.77151924e-31 1.18501587e-30 2.47583672e-30] [ 8.46439905e-32 -2.20074375e-30 -5.03631743e-30] [ 1.84100679e-30 1.46010884e-30 -3.44924261e-30] [-1.26965986e-31 -1.22733786e-30 -1.60823582e-30] [-1.26965986e-31 6.77151924e-31 3.80897957e-30] [-1.98913378e-30 -1.18501587e-30 -6.45410428e-30] [-2.17958276e-30 -1.29082086e-30 6.98312922e-31] [ 1.26965986e-31 1.26965986e-30 -1.10037188e-30] [ 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]] stress = [-7.94082610e-10 -7.94082610e-10 -7.94082610e-10 -1.07615617e-26 -3.09781397e-34 -3.57392055e-51] energy per atom = -4.634076150252683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0