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 17:39:37 -190.359270 2.728671 BFGS: 1 17:39:37 -191.822148 2.707778 BFGS: 2 17:39:37 -193.666388 2.621903 BFGS: 3 17:39:38 -195.405042 2.374075 BFGS: 4 17:39:38 -196.858817 1.818774 BFGS: 5 17:39:39 -197.820189 1.640267 BFGS: 6 17:39:40 -198.358263 2.705251 BFGS: 7 17:39:41 -198.829341 3.719585 BFGS: 8 17:39:43 -199.221992 4.890480 BFGS: 9 17:39:44 -200.030491 3.982738 BFGS: 10 17:39:44 -200.455794 1.377725 BFGS: 11 17:39:45 -200.563329 0.497563 BFGS: 12 17:39:45 -200.679255 0.239543 BFGS: 13 17:39:45 -200.709549 0.132864 BFGS: 14 17:39:46 -200.712477 0.130169 BFGS: 15 17:39:46 -200.729534 0.185110 BFGS: 16 17:39:47 -200.731680 0.141548 BFGS: 17 17:39:47 -200.732845 0.053411 BFGS: 18 17:39:48 -200.732898 0.046080 BFGS: 19 17:39:49 -200.733047 0.036124 BFGS: 20 17:39:50 -200.733304 0.051722 BFGS: 21 17:39:51 -200.734091 0.079134 BFGS: 22 17:39:51 -200.735679 0.105577 BFGS: 23 17:39:51 -200.737376 0.107682 BFGS: 24 17:39:51 -200.739116 0.090755 BFGS: 25 17:39:51 -200.740592 0.055451 BFGS: 26 17:39:51 -200.741216 0.012223 BFGS: 27 17:39:51 -200.741251 0.004424 BFGS: 28 17:39:51 -200.741255 0.000035 BFGS: 29 17:39:52 -200.741255 0.000000 BFGS: 30 17:39:52 -200.741255 0.000000 BFGS: 31 17:39:52 -200.741255 0.000000 Minimization converged after 31 steps. Maximum force component: 1.335195819835568e-10 eV/Angstrom Maximum stress component: 1.2537991131046421e-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 2.27168402e-33 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 4.36238865e-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 5.02470762e-31 8.73320999e-01] [0.00000000e+00 3.71473448e-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([[5.1984146959241615, 3.6321926947352106e-18, -1.1695022920103443e-32], [-2.5992073479620807, 4.501959186076683, -9.86932065163089e-33], [-2.168737740241453e-33, -2.7187211095546182e-30, 14.153328964939051]]) forces = [[ 2.63196131e-11 1.76006149e-29 -9.30417325e-31] [-1.31598066e-11 2.27934536e-11 1.27932382e-30] [-1.31598066e-11 -2.27934536e-11 -8.91649936e-31] [ 2.63196131e-11 1.76006149e-29 3.10139108e-31] [-1.31598066e-11 2.27934536e-11 4.65208662e-31] [-1.31598066e-11 -2.27934536e-11 -1.55069554e-31] [ 2.63196131e-11 1.77979160e-29 6.20278217e-31] [-1.31598066e-11 2.27934536e-11 6.20278217e-31] [-1.31598066e-11 -2.27934536e-11 1.09180435e-43] [-2.63196131e-11 -1.83898192e-29 -3.10139108e-31] [ 1.31598066e-11 -2.27934536e-11 -4.65208662e-31] [ 1.31598066e-11 2.27934536e-11 2.17097376e-30] [-2.63196131e-11 -1.83898192e-29 -1.86083465e-30] [ 1.31598066e-11 -2.27934536e-11 -1.55069554e-30] [ 1.31598066e-11 2.27934536e-11 2.17097376e-30] [-2.63196131e-11 -1.79952170e-29 -4.65208662e-31] [ 1.31598066e-11 -2.27934536e-11 -7.75347771e-31] [ 1.31598066e-11 2.27934536e-11 -6.20278217e-31] [ 4.55647347e-30 -1.77570980e-30 1.33519582e-10] [-1.82258939e-30 3.15681742e-30 -1.33519582e-10] [ 1.13911837e-30 -3.94602178e-31 1.33519582e-10] [-4.10082612e-30 3.94602178e-30 -1.33519582e-10] [ 6.03732735e-30 -1.57840871e-30 1.33519582e-10] [-2.73388408e-30 4.73522613e-30 -1.33519582e-10] [-4.32864980e-30 1.97301089e-30 -1.33519582e-10] [ 1.36694204e-30 -2.36761307e-30 1.33519582e-10] [-2.73388408e-30 2.56478515e-41 -1.33519582e-10] [ 1.82258939e-30 -2.56478521e-41 1.33519582e-10] [-4.55647347e-30 1.57840871e-30 -1.33519582e-10] [ 9.11294694e-31 -1.57840871e-30 1.33519582e-10]] stress = [ 1.25379911e-11 1.25379911e-11 1.01395873e-11 2.75123547e-33 -8.10111939e-42 -1.09882233e-27] energy per atom = -6.627126209420533 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0