element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:04:30 -15.826973 3.479401 BFGS: 1 15:04:30 -15.562226 4.973302 BFGS: 2 15:04:30 -16.039798 0.172079 BFGS: 3 15:04:30 -16.040402 0.026669 BFGS: 4 15:04:30 -16.040439 0.028092 BFGS: 5 15:04:30 -16.043379 0.162100 BFGS: 6 15:04:30 -16.045423 0.219667 BFGS: 7 15:04:30 -16.047182 0.195635 BFGS: 8 15:04:30 -16.048481 0.103659 BFGS: 9 15:04:30 -16.048828 0.014211 BFGS: 10 15:04:30 -16.048835 0.001191 BFGS: 11 15:04:30 -16.048835 0.000885 BFGS: 12 15:04:30 -16.048835 0.000867 BFGS: 13 15:04:30 -16.048835 0.000909 BFGS: 14 15:04:30 -16.048836 0.000997 BFGS: 15 15:04:30 -16.048837 0.001143 BFGS: 16 15:04:30 -16.048838 0.001556 BFGS: 17 15:04:30 -16.048842 0.002367 BFGS: 18 15:04:30 -16.048846 0.002419 BFGS: 19 15:04:30 -16.048850 0.001129 BFGS: 20 15:04:30 -16.048850 0.000066 BFGS: 21 15:04:30 -16.048851 0.000062 BFGS: 22 15:04:31 -16.048851 0.000014 BFGS: 23 15:04:31 -16.048851 0.000002 BFGS: 24 15:04:31 -16.048851 0.000000 BFGS: 25 15:04:31 -16.048851 0.000000 Minimization converged after 25 steps. Maximum force component: 6.373784292032106e-09 eV/Angstrom Maximum stress component: 1.6228331167875777e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.49155269e-01] [4.72597431e-17 2.18432350e-16 4.50844731e-01] [6.66666667e-01 3.33333333e-01 8.82488602e-01] [6.66666667e-01 3.33333333e-01 7.84178064e-01] [3.33333333e-01 6.66666667e-01 2.15821936e-01] [3.33333333e-01 6.66666667e-01 1.17511398e-01]] cellpar = Cell([[3.762484811064171, -2.9492438589459766e-17, 9.001838004286306e-17], [-1.8812424055320855, 3.2584074277346655, 1.7072642255220422e-16], [5.5153677479779526e-17, 1.2449708550294293e-15, 12.127734516128218]]) forces = [[-2.89862580e-26 -6.54299916e-25 -6.37378429e-09] [ 2.89862578e-26 6.54299917e-25 6.37378429e-09] [-2.89862578e-26 -6.54299916e-25 -6.37378429e-09] [ 2.89862580e-26 6.54299916e-25 6.37378429e-09] [-2.89862578e-26 -6.54299916e-25 -6.37378429e-09] [ 2.89862578e-26 6.54299917e-25 6.37378429e-09]] stress = [ 2.59898932e-11 2.59898932e-11 1.62283312e-10 -6.26633853e-27 -1.52532861e-27 -1.70561224e-26] energy per atom = -2.587675383228498 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:04:31 -15.785616 3.490789 BFGS: 1 15:04:31 -15.519291 4.985940 BFGS: 2 15:04:31 -15.999680 0.170407 BFGS: 3 15:04:31 -16.000545 0.089760 BFGS: 4 15:04:31 -16.000911 0.089272 BFGS: 5 15:04:32 -16.005402 0.307623 BFGS: 6 15:04:32 -16.011839 0.502800 BFGS: 7 15:04:32 -16.018488 0.565796 BFGS: 8 15:04:32 -16.025272 0.553390 BFGS: 9 15:04:32 -16.031696 0.494592 BFGS: 10 15:04:32 -16.037304 0.409015 BFGS: 11 15:04:32 -16.041819 0.310286 BFGS: 12 15:04:32 -16.045145 0.207610 BFGS: 13 15:04:32 -16.047316 0.107728 BFGS: 14 15:04:32 -16.048444 0.017409 BFGS: 15 15:04:32 -16.048729 0.036090 BFGS: 16 15:04:32 -16.048752 0.026460 BFGS: 17 15:04:32 -16.048767 0.002483 BFGS: 18 15:04:32 -16.048767 0.002756 BFGS: 19 15:04:32 -16.048768 0.003622 BFGS: 20 15:04:32 -16.048768 0.005105 BFGS: 21 15:04:32 -16.048770 0.008881 BFGS: 22 15:04:32 -16.048775 0.015504 BFGS: 23 15:04:32 -16.048785 0.023996 BFGS: 24 15:04:32 -16.048806 0.030651 BFGS: 25 15:04:32 -16.048831 0.026838 BFGS: 26 15:04:32 -16.048846 0.013742 BFGS: 27 15:04:32 -16.048850 0.003376 BFGS: 28 15:04:32 -16.048851 0.000110 BFGS: 29 15:04:32 -16.048851 0.000021 BFGS: 30 15:04:32 -16.048851 0.000001 BFGS: 31 15:04:32 -16.048851 0.000000 BFGS: 32 15:04:32 -16.048851 0.000000 Minimization converged after 32 steps. Maximum force component: 5.923062920979362e-11 eV/Angstrom Maximum stress component: 1.0955115348632288e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.49155269e-01] [0.00000000e+00 7.44511949e-17 4.50844731e-01] [6.66666667e-01 3.33333333e-01 8.82488602e-01] [6.66666667e-01 3.33333333e-01 7.84178064e-01] [3.33333333e-01 6.66666667e-01 2.15821936e-01] [3.33333333e-01 6.66666667e-01 1.17511398e-01]] cellpar = Cell([[3.7624848067422043, 7.140160420786766e-17, 1.572868306590994e-16], [-1.8812424033711022, 3.258407423991733, 2.847147243717838e-16], [5.908597259074441e-17, 1.454593977489722e-15, 12.12773451539916]]) forces = [[ 2.88569836e-28 7.10409006e-27 5.92306292e-11] [-2.88569916e-28 -7.10408992e-27 -5.92306292e-11] [ 2.88569796e-28 7.10408999e-27 5.92306292e-11] [-2.88569514e-28 -7.10409006e-27 -5.92306292e-11] [ 2.88569916e-28 7.10409020e-27 5.92306292e-11] [-2.88569635e-28 -7.10408999e-27 -5.92306292e-11]] stress = [-2.48199488e-13 -2.48199488e-13 -1.09551153e-12 -2.41792412e-29 -1.40060992e-29 5.16679844e-29] energy per atom = -2.5876753832285004 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0