element(s): ['C', 'V'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5567', '1.2823535', '1.1099919', '0.62542827', '0.75819864', '0.11679037', '0.92394164'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'V'] representative atom coordinates = [[0. 0.62542827 0.25 ] [0.75819864 0.11679037 0.92394164]] spacegroup = 60 cell = [[4.5567, 0, 0], [0, 5.8433, 0], [0, 0, 5.0579]] ========================================= Step Time Energy fmax BFGS: 0 13:35:10 -76.895061 0.7490 BFGS: 1 13:35:10 -76.937445 0.7136 BFGS: 2 13:35:10 -77.083945 0.5683 BFGS: 3 13:35:10 -77.177351 0.4444 BFGS: 4 13:35:10 -77.242503 0.4328 BFGS: 5 13:35:10 -77.293165 0.4408 BFGS: 6 13:35:10 -77.336166 0.3900 BFGS: 7 13:35:10 -77.371246 0.2944 BFGS: 8 13:35:10 -77.395738 0.2324 BFGS: 9 13:35:10 -77.405514 0.2144 BFGS: 10 13:35:10 -77.412534 0.1936 BFGS: 11 13:35:10 -77.418089 0.1692 BFGS: 12 13:35:10 -77.420941 0.1531 BFGS: 13 13:35:10 -77.424074 0.1334 BFGS: 14 13:35:10 -77.428288 0.1037 BFGS: 15 13:35:10 -77.433564 0.0981 BFGS: 16 13:35:11 -77.438914 0.1210 BFGS: 17 13:35:11 -77.446647 0.1474 BFGS: 18 13:35:11 -77.461023 0.1646 BFGS: 19 13:35:11 -77.487559 0.2472 BFGS: 20 13:35:11 -77.529900 0.3351 BFGS: 21 13:35:11 -77.312745 9.7191 BFGS: 22 13:35:11 -77.541157 0.3389 BFGS: 23 13:35:11 -77.550357 0.3374 BFGS: 24 13:35:11 -77.574222 0.3397 BFGS: 25 13:35:11 -77.598433 0.3746 BFGS: 26 13:35:11 -77.631159 0.5227 BFGS: 27 13:35:11 -77.705609 1.0924 BFGS: 28 13:35:11 -77.905943 1.1861 BFGS: 29 13:35:11 -77.783054 3.2156 BFGS: 30 13:35:11 -77.938794 0.3741 BFGS: 31 13:35:11 -77.942025 0.1919 BFGS: 32 13:35:11 -77.945848 0.1093 BFGS: 33 13:35:11 -77.946569 0.1255 BFGS: 34 13:35:11 -77.948420 0.1522 BFGS: 35 13:35:11 -77.950604 0.2146 BFGS: 36 13:35:11 -77.954315 0.2761 BFGS: 37 13:35:11 -77.957649 0.2701 BFGS: 38 13:35:11 -77.959810 0.1698 BFGS: 39 13:35:11 -77.960491 0.0507 BFGS: 40 13:35:11 -77.960684 0.0258 BFGS: 41 13:35:11 -77.960794 0.0195 BFGS: 42 13:35:11 -77.960830 0.0180 BFGS: 43 13:35:11 -77.960881 0.0163 BFGS: 44 13:35:11 -77.960963 0.0168 BFGS: 45 13:35:11 -77.961090 0.0217 BFGS: 46 13:35:11 -77.961211 0.0232 BFGS: 47 13:35:11 -77.961294 0.0190 BFGS: 48 13:35:11 -77.961362 0.0156 BFGS: 49 13:35:11 -77.961457 0.0155 BFGS: 50 13:35:11 -77.961587 0.0169 BFGS: 51 13:35:11 -77.961690 0.0127 BFGS: 52 13:35:11 -77.961723 0.0045 BFGS: 53 13:35:11 -77.961727 0.0005 BFGS: 54 13:35:11 -77.961727 0.0000 BFGS: 55 13:35:11 -77.961727 0.0000 BFGS: 56 13:35:12 -77.961727 0.0000 BFGS: 57 13:35:12 -77.961727 0.0000 BFGS: 58 13:35:12 -77.961727 0.0000 Minimization converged after 58 steps. Maximum force component: 1.7748806452379772e-09 eV/Angstrom Maximum stress component: 8.005679434417179e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 7.00358694e-01 2.50000000e-01] [5.00000000e-01 7.99641306e-01 7.50000000e-01] [1.29162129e-33 2.99641306e-01 7.50000000e-01] [5.00000000e-01 2.00358694e-01 2.50000000e-01] [7.45034956e-01 1.09759063e-01 9.35633190e-01] [7.54965044e-01 3.90240937e-01 4.35633190e-01] [2.54965044e-01 1.09759063e-01 5.64366810e-01] [2.45034956e-01 3.90240937e-01 6.43668099e-02] [2.54965044e-01 8.90240937e-01 6.43668099e-02] [2.45034956e-01 6.09759063e-01 5.64366810e-01] [7.45034956e-01 8.90240937e-01 4.35633190e-01] [7.54965044e-01 6.09759063e-01 9.35633190e-01]] cellpar = Cell([[4.916123469633858, -1.159447475497696e-35, 0.0], [-2.966092736622099e-35, 6.2779928653754435, 0.0], [0.0, 0.0, 5.285431287669413]]) forces = [[-2.42383601e-31 -1.72732252e-09 2.60591882e-31] [-8.16088659e-45 1.72732252e-09 -1.04236753e-30] [-8.16088659e-45 1.72732252e-09 -5.21183764e-31] [ 8.16088659e-45 -1.72732252e-09 -1.04236753e-30] [-1.77488065e-09 -1.42279084e-09 -2.55380168e-10] [ 1.77488065e-09 1.42279084e-09 -2.55380168e-10] [ 1.77488065e-09 -1.42279084e-09 2.55380168e-10] [-1.77488065e-09 1.42279084e-09 2.55380168e-10] [ 1.77488065e-09 1.42279084e-09 2.55380168e-10] [-1.77488065e-09 -1.42279084e-09 2.55380168e-10] [-1.77488065e-09 1.42279084e-09 -2.55380168e-10] [ 1.77488065e-09 -1.42279084e-09 -2.55380168e-10]] stress = [ 8.00567943e-11 2.89790696e-11 3.92587282e-11 0.00000000e+00 0.00000000e+00 -1.27798818e-32] energy per atom = -6.46073186471697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0