element(s): ['O', 'V'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1166164', '2.7612182', '0.85058157', '0.9458982'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.3041018 0. 0.25 ] [0. 0. 0.85058157]] spacegroup = 167 cell = [[5.1166, 0, 0], [-2.5583, 4.4311055810035, 0], [0, 0, 14.1281]] ========================================= Step Time Energy fmax BFGS: 0 15:29:34 -190.359270 2.728671 BFGS: 1 15:29:34 -191.822148 2.707778 BFGS: 2 15:29:34 -193.666388 2.621903 BFGS: 3 15:29:34 -195.405042 2.374075 BFGS: 4 15:29:34 -196.858817 1.818774 BFGS: 5 15:29:34 -197.820189 1.640267 BFGS: 6 15:29:34 -198.358263 2.705251 BFGS: 7 15:29:35 -198.829341 3.719585 BFGS: 8 15:29:35 -199.221992 4.890480 BFGS: 9 15:29:35 -200.030491 3.982738 BFGS: 10 15:29:35 -200.455794 1.377725 BFGS: 11 15:29:35 -200.563329 0.497563 BFGS: 12 15:29:35 -200.679255 0.239543 BFGS: 13 15:29:35 -200.709549 0.132864 BFGS: 14 15:29:35 -200.712477 0.130169 BFGS: 15 15:29:35 -200.729534 0.185110 BFGS: 16 15:29:35 -200.731680 0.141548 BFGS: 17 15:29:35 -200.732845 0.053411 BFGS: 18 15:29:36 -200.732898 0.046080 BFGS: 19 15:29:36 -200.733047 0.036124 BFGS: 20 15:29:36 -200.733304 0.051722 BFGS: 21 15:29:36 -200.734091 0.079134 BFGS: 22 15:29:36 -200.735679 0.105577 BFGS: 23 15:29:36 -200.737376 0.107682 BFGS: 24 15:29:36 -200.739116 0.090755 BFGS: 25 15:29:36 -200.740592 0.055451 BFGS: 26 15:29:37 -200.741216 0.012223 BFGS: 27 15:29:37 -200.741251 0.004424 BFGS: 28 15:29:37 -200.741255 0.000035 BFGS: 29 15:29:38 -200.741255 0.000000 BFGS: 30 15:29:38 -200.741255 0.000000 BFGS: 31 15:29:38 -200.741255 0.000000 Minimization converged after 31 steps. Maximum force component: 1.33536437939644e-10 eV/Angstrom Maximum stress component: 1.2513120857452483e-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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[3.18361484e-01 1.43791666e-32 2.50000000e-01] [1.00000000e+00 3.18361484e-01 2.50000000e-01] [6.81638516e-01 6.81638516e-01 2.50000000e-01] [9.85028151e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.51694817e-01 5.83333333e-01] [3.48305183e-01 1.49718494e-02 5.83333333e-01] [6.51694817e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.85028151e-01 9.16666667e-01] [1.49718494e-02 3.48305183e-01 9.16666667e-01] [6.81638516e-01 4.12712347e-31 7.50000000e-01] [1.00000000e+00 6.81638516e-01 7.50000000e-01] [3.18361484e-01 3.18361484e-01 7.50000000e-01] [3.48305183e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.49718494e-02 8.33333333e-02] [9.85028151e-01 6.51694817e-01 8.33333333e-02] [1.49718494e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.48305183e-01 4.16666667e-01] [6.51694817e-01 9.85028151e-01 4.16666667e-01] [1.00000000e+00 5.10005064e-31 8.73320999e-01] [0.00000000e+00 3.87050305e-31 6.26679001e-01] [6.66666667e-01 3.33333333e-01 2.06654332e-01] [6.66666667e-01 3.33333333e-01 9.60012334e-01] [3.33333333e-01 6.66666667e-01 5.39987666e-01] [3.33333333e-01 6.66666667e-01 2.93345668e-01] [0.00000000e+00 0.00000000e+00 1.26679001e-01] [1.00000000e+00 1.00220859e-16 3.73320999e-01] [6.66666667e-01 3.33333333e-01 4.60012334e-01] [6.66666667e-01 3.33333333e-01 7.06654332e-01] [3.33333333e-01 6.66666667e-01 7.93345668e-01] [3.33333333e-01 6.66666667e-01 3.99876656e-02]] cellpar = Cell([[5.198414695924161, -6.192355442334439e-19, -1.1695843633429075e-32], [-2.5992073479620803, 4.501959186076683, -9.871526408031909e-33], [-2.1803029641147948e-33, -2.718735410101961e-30, 14.153328964939043]]) forces = [[ 2.62560110e-11 -4.70602669e-30 -1.24055643e-30] [-1.31280055e-11 2.27383725e-11 -2.79125197e-30] [-1.31280055e-11 -2.27383725e-11 3.10139108e-31] [ 2.62560110e-11 -4.70602669e-30 -3.10139108e-31] [-1.31280055e-11 2.27383725e-11 -3.72166930e-30] [-1.31280055e-11 -2.27383725e-11 -9.30417325e-31] [ 2.62560110e-11 -3.71952124e-30 -6.20278217e-31] [-1.31280055e-11 2.27383725e-11 -2.48111287e-30] [-1.31280055e-11 -2.27383725e-11 -6.20278217e-31] [-2.62560110e-11 1.54920927e-30 5.90730476e-44] [ 1.31280055e-11 -2.27383725e-11 -6.20278217e-31] [ 1.31280055e-11 2.27383725e-11 -1.86083465e-30] [-2.62560110e-11 -2.91994446e-32 2.79125197e-30] [ 1.31280055e-11 -2.27383725e-11 -1.24055643e-30] [ 1.31280055e-11 2.27383725e-11 3.72166930e-30] [-2.62560110e-11 2.33841362e-30 6.20278217e-31] [ 1.31280055e-11 -2.27383725e-11 2.01590420e-30] [ 1.31280055e-11 2.27383725e-11 -1.24055643e-30] [-9.11294694e-31 -1.57840871e-30 1.33536438e-10] [-4.55647347e-31 7.89204355e-31 -1.33536438e-10] [ 1.25303020e-30 -2.17031198e-30 1.33536438e-10] [-4.55647347e-31 7.89204355e-31 -1.33536438e-10] [ 1.36694204e-30 -2.36761307e-30 1.33536438e-10] [ 2.05711244e-44 2.56512262e-41 -1.33536438e-10] [ 1.36694204e-30 5.91903266e-31 -1.33536438e-10] [-5.69559184e-31 -9.86505444e-31 1.33536438e-10] [-4.55647347e-31 2.36761307e-30 -1.33536438e-10] [ 2.27823673e-31 -2.56512262e-41 1.33536438e-10] [-9.11294694e-31 1.57840871e-30 -1.33536438e-10] [-4.55647347e-31 -7.89204355e-31 1.33536438e-10]] stress = [ 1.25131209e-11 1.25131209e-11 1.01198803e-11 -2.09712972e-41 -8.08486887e-42 -1.15336558e-27] energy per atom = -6.6271262094205845 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0