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 13:26:13 -76.895061 0.748997 BFGS: 1 13:26:13 -76.937445 0.713553 BFGS: 2 13:26:13 -77.083945 0.568314 BFGS: 3 13:26:13 -77.177351 0.444417 BFGS: 4 13:26:13 -77.242503 0.432820 BFGS: 5 13:26:13 -77.293165 0.440826 BFGS: 6 13:26:13 -77.336166 0.389969 BFGS: 7 13:26:13 -77.371246 0.294405 BFGS: 8 13:26:13 -77.395738 0.232368 BFGS: 9 13:26:13 -77.405514 0.214354 BFGS: 10 13:26:13 -77.412534 0.193567 BFGS: 11 13:26:13 -77.418089 0.169171 BFGS: 12 13:26:13 -77.420941 0.153129 BFGS: 13 13:26:13 -77.424074 0.133434 BFGS: 14 13:26:13 -77.428288 0.103675 BFGS: 15 13:26:13 -77.433564 0.098144 BFGS: 16 13:26:13 -77.438914 0.121003 BFGS: 17 13:26:13 -77.446647 0.147359 BFGS: 18 13:26:13 -77.461023 0.164641 BFGS: 19 13:26:14 -77.487559 0.247213 BFGS: 20 13:26:14 -77.529900 0.335081 BFGS: 21 13:26:14 -77.312745 9.719080 BFGS: 22 13:26:14 -77.541157 0.338867 BFGS: 23 13:26:14 -77.550357 0.337372 BFGS: 24 13:26:14 -77.574222 0.339705 BFGS: 25 13:26:14 -77.598433 0.374631 BFGS: 26 13:26:14 -77.631159 0.522658 BFGS: 27 13:26:14 -77.705609 1.092403 BFGS: 28 13:26:14 -77.905943 1.186131 BFGS: 29 13:26:14 -77.783054 3.215578 BFGS: 30 13:26:14 -77.938794 0.374121 BFGS: 31 13:26:14 -77.942025 0.191930 BFGS: 32 13:26:14 -77.945848 0.109332 BFGS: 33 13:26:14 -77.946569 0.125492 BFGS: 34 13:26:14 -77.948420 0.152222 BFGS: 35 13:26:14 -77.950604 0.214596 BFGS: 36 13:26:14 -77.954315 0.276066 BFGS: 37 13:26:14 -77.957649 0.270105 BFGS: 38 13:26:14 -77.959810 0.169791 BFGS: 39 13:26:14 -77.960491 0.050706 BFGS: 40 13:26:14 -77.960684 0.025850 BFGS: 41 13:26:14 -77.960794 0.019491 BFGS: 42 13:26:14 -77.960830 0.018001 BFGS: 43 13:26:14 -77.960881 0.016284 BFGS: 44 13:26:14 -77.960963 0.016813 BFGS: 45 13:26:14 -77.961090 0.021653 BFGS: 46 13:26:14 -77.961211 0.023221 BFGS: 47 13:26:14 -77.961294 0.019035 BFGS: 48 13:26:14 -77.961362 0.015619 BFGS: 49 13:26:14 -77.961457 0.015486 BFGS: 50 13:26:14 -77.961587 0.016949 BFGS: 51 13:26:14 -77.961690 0.012651 BFGS: 52 13:26:14 -77.961723 0.004450 BFGS: 53 13:26:14 -77.961727 0.000530 BFGS: 54 13:26:14 -77.961727 0.000029 BFGS: 55 13:26:14 -77.961727 0.000003 BFGS: 56 13:26:14 -77.961727 0.000000 BFGS: 57 13:26:14 -77.961727 0.000000 BFGS: 58 13:26:14 -77.961727 0.000000 Minimization converged after 58 steps. Maximum force component: 1.7749108278064638e-09 eV/Angstrom Maximum stress component: 8.005917534163967e-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] [9.10210593e-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([[4.916123469633859, -3.003695517719614e-35, 0.0], [-9.818023619693624e-35, 6.277992865375442, 0.0], [0.0, 0.0, 5.285431287669414]]) forces = [[-1.93906881e-30 -1.72740128e-09 1.04236753e-30] [-2.70144724e-44 1.72740128e-09 2.08473506e-30] [ 2.36324011e-30 1.72740128e-09 -5.21183764e-31] [ 2.70144724e-44 -1.72740128e-09 0.00000000e+00] [-1.77491083e-09 -1.42281919e-09 -2.55386463e-10] [ 1.77491083e-09 1.42281919e-09 -2.55386463e-10] [ 1.77491083e-09 -1.42281919e-09 2.55386463e-10] [-1.77491083e-09 1.42281919e-09 2.55386463e-10] [ 1.77491083e-09 1.42281919e-09 2.55386463e-10] [-1.77491083e-09 -1.42281919e-09 2.55386463e-10] [-1.77491083e-09 1.42281919e-09 -2.55386463e-10] [ 1.77491083e-09 -1.42281919e-09 -2.55386463e-10]] stress = [ 8.00591753e-11 2.89830649e-11 3.92608403e-11 0.00000000e+00 0.00000000e+00 -2.55597637e-32] energy per atom = -6.460731864716975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0