element(s): ['O', 'V'] AFLOW prototype label: A2B_mP6_14_e_a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0267', '1.4889814', '1.7966762', '124.0803', '0.30528612', '0.29700438', '0.30325102'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.69878408 0.29700438 0.0020351 ] [0. 0. 0. ]] spacegroup = 14 cell = [[4.5041, 0, 0], [0, 4.5067, 0], [-4.4902882862731, 0, 3.0266514692245]] ========================================= Step Time Energy fmax BFGS: 0 23:33:14 -38.515841 2.0186 BFGS: 1 23:33:14 -38.687704 1.8541 BFGS: 2 23:33:14 -38.895982 0.8229 BFGS: 3 23:33:14 -38.911222 2.2581 BFGS: 4 23:33:14 -38.949822 1.1875 BFGS: 5 23:33:14 -38.993290 0.5452 BFGS: 6 23:33:14 -39.037975 0.6848 BFGS: 7 23:33:14 -39.075027 0.6990 BFGS: 8 23:33:14 -39.103805 0.5903 BFGS: 9 23:33:14 -39.123491 0.3625 BFGS: 10 23:33:14 -39.132185 0.1905 BFGS: 11 23:33:14 -39.134844 0.0924 BFGS: 12 23:33:14 -39.135755 0.0389 BFGS: 13 23:33:14 -39.135839 0.0261 BFGS: 14 23:33:14 -39.135897 0.0163 BFGS: 15 23:33:14 -39.135922 0.0157 BFGS: 16 23:33:14 -39.135940 0.0093 BFGS: 17 23:33:14 -39.135955 0.0089 BFGS: 18 23:33:14 -39.135975 0.0113 BFGS: 19 23:33:14 -39.136004 0.0226 BFGS: 20 23:33:15 -39.136038 0.0287 BFGS: 21 23:33:15 -39.136058 0.0211 BFGS: 22 23:33:15 -39.136058 0.0086 BFGS: 23 23:33:15 -39.136055 0.0061 BFGS: 24 23:33:15 -39.136054 0.0073 BFGS: 25 23:33:15 -39.136055 0.0100 BFGS: 26 23:33:15 -39.136059 0.0113 BFGS: 27 23:33:15 -39.136067 0.0078 BFGS: 28 23:33:15 -39.136073 0.0047 BFGS: 29 23:33:15 -39.136076 0.0034 BFGS: 30 23:33:15 -39.136079 0.0046 BFGS: 31 23:33:15 -39.136083 0.0063 BFGS: 32 23:33:15 -39.136089 0.0092 BFGS: 33 23:33:15 -39.136094 0.0097 BFGS: 34 23:33:15 -39.136095 0.0059 BFGS: 35 23:33:15 -39.136093 0.0015 BFGS: 36 23:33:15 -39.136092 0.0001 BFGS: 37 23:33:15 -39.136092 0.0000 BFGS: 38 23:33:15 -39.136092 0.0000 BFGS: 39 23:33:15 -39.136092 0.0000 BFGS: 40 23:33:16 -39.136092 0.0000 Minimization converged after 40 steps. Maximum force component: 1.4886203683198092e-09 eV/Angstrom Maximum stress component: 5.009372071539451e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[6.88003968e-01 3.12003478e-01 1.00000000e+00] [3.11996032e-01 8.12003478e-01 5.00000000e-01] [3.11996032e-01 6.87996522e-01 1.05604414e-12] [6.88003968e-01 1.87996522e-01 5.00000000e-01] [1.00000000e+00 5.94565867e-50 1.00000000e+00] [7.20337580e-16 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.315471120834105, 5.969063982003522e-20, -0.009321636286183432], [5.689386353378904e-20, 4.315508613668009, 5.2583515918005565e-18], [-4.308672239289724, 3.565266511648471e-18, 3.1568777981883502]]) forces = [[ 1.48862037e-09 -9.75135703e-10 4.46620055e-10] [-1.48862037e-09 -9.75135703e-10 -4.46620055e-10] [-1.48862037e-09 9.75135703e-10 -4.46620055e-10] [ 1.48862037e-09 9.75135703e-10 4.46620055e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.35191734e-10 -5.00937207e-10 -1.82024225e-10 1.11223403e-25 2.07645450e-10 1.64622378e-30] energy per atom = -6.451294214299792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP6_14_e_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.