element(s): ['O', 'V'] AFLOW prototype label: A2B_oP6_58_g_a Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5082', '1.0011978', '0.67084424', '0.29745386', '0.69881881'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.29745386 0.69881881 0. ] [0. 0. 0. ]] spacegroup = 58 cell = [[4.5082, 0, 0], [0, 4.5136, 0], [0, 0, 3.0243]] ========================================= Step Time Energy fmax BFGS: 0 17:06:41 -38.475450 2.019887 BFGS: 1 17:06:41 -38.654411 1.872905 BFGS: 2 17:06:41 -38.879152 0.936469 BFGS: 3 17:06:41 -38.880283 2.760863 BFGS: 4 17:06:41 -38.938667 1.096359 BFGS: 5 17:06:41 -38.966959 0.785466 BFGS: 6 17:06:41 -39.020337 0.525949 BFGS: 7 17:06:41 -39.064202 0.565259 BFGS: 8 17:06:41 -39.096673 0.487421 BFGS: 9 17:06:41 -39.118872 0.357957 BFGS: 10 17:06:41 -39.131129 0.224558 BFGS: 11 17:06:42 -39.134524 0.127502 BFGS: 12 17:06:42 -39.135983 0.027504 BFGS: 13 17:06:42 -39.136023 0.004837 BFGS: 14 17:06:42 -39.136024 0.004706 BFGS: 15 17:06:42 -39.136025 0.004717 BFGS: 16 17:06:42 -39.136028 0.011354 BFGS: 17 17:06:42 -39.136037 0.017995 BFGS: 18 17:06:42 -39.136052 0.018726 BFGS: 19 17:06:42 -39.136067 0.011363 BFGS: 20 17:06:42 -39.136074 0.004431 BFGS: 21 17:06:42 -39.136076 0.003720 BFGS: 22 17:06:42 -39.136079 0.005274 BFGS: 23 17:06:42 -39.136083 0.007362 BFGS: 24 17:06:42 -39.136088 0.009489 BFGS: 25 17:06:42 -39.136094 0.011141 BFGS: 26 17:06:42 -39.136096 0.007805 BFGS: 27 17:06:42 -39.136093 0.002498 BFGS: 28 17:06:42 -39.136092 0.000270 BFGS: 29 17:06:42 -39.136092 0.000018 BFGS: 30 17:06:42 -39.136092 0.000003 BFGS: 31 17:06:42 -39.136092 0.000003 BFGS: 32 17:06:42 -39.136092 0.000006 BFGS: 33 17:06:42 -39.136092 0.000008 BFGS: 34 17:06:42 -39.136092 0.000009 BFGS: 35 17:06:42 -39.136092 0.000010 BFGS: 36 17:06:42 -39.136092 0.000003 BFGS: 37 17:06:42 -39.136092 0.000001 BFGS: 38 17:06:42 -39.136092 0.000000 BFGS: 39 17:06:42 -39.136092 0.000000 Minimization converged after 39 steps. Maximum force component: 7.851581792789504e-10 eV/Angstrom Maximum stress component: 8.224572795874685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[3.11996032e-01 6.87996522e-01 1.19900424e-35] [6.88003968e-01 3.12003478e-01 1.16976382e-35] [1.88003968e-01 1.87996522e-01 5.00000000e-01] [8.11996032e-01 8.12003478e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.315481188027553, 9.011685745184643e-36, 0.0], [3.65712331435608e-36, 4.315508614576351, 0.0], [0.0, 0.0, 3.1475635046421377]]) forces = [[ 7.85158179e-10 -7.74559210e-10 0.00000000e+00] [-7.85158179e-10 7.74559210e-10 0.00000000e+00] [-7.85158179e-10 -7.74559210e-10 -6.82822194e-30] [ 7.85158179e-10 7.74559210e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.28532501e-11 5.43652971e-12 8.22457280e-11 0.00000000e+00 0.00000000e+00 -3.38866943e-31] energy per atom = -6.451294212747958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP6_58_g_a, while relaxed is A2B_tP6_136_f_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.