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 16:00:38 -38.515841 2.018561 BFGS: 1 16:00:38 -38.687704 1.854075 BFGS: 2 16:00:39 -38.895982 0.822869 BFGS: 3 16:00:39 -38.911222 2.258080 BFGS: 4 16:00:39 -38.949822 1.187535 BFGS: 5 16:00:39 -38.993290 0.545239 BFGS: 6 16:00:39 -39.037975 0.684792 BFGS: 7 16:00:40 -39.075027 0.699041 BFGS: 8 16:00:40 -39.103805 0.590322 BFGS: 9 16:00:40 -39.123491 0.362511 BFGS: 10 16:00:40 -39.132185 0.190534 BFGS: 11 16:00:41 -39.134844 0.092419 BFGS: 12 16:00:41 -39.135755 0.038898 BFGS: 13 16:00:42 -39.135839 0.026068 BFGS: 14 16:00:42 -39.135897 0.016259 BFGS: 15 16:00:42 -39.135922 0.015686 BFGS: 16 16:00:42 -39.135940 0.009333 BFGS: 17 16:00:42 -39.135955 0.008949 BFGS: 18 16:00:42 -39.135975 0.011323 BFGS: 19 16:00:42 -39.136004 0.022616 BFGS: 20 16:00:42 -39.136038 0.028698 BFGS: 21 16:00:42 -39.136058 0.021119 BFGS: 22 16:00:42 -39.136058 0.008590 BFGS: 23 16:00:42 -39.136055 0.006106 BFGS: 24 16:00:42 -39.136054 0.007300 BFGS: 25 16:00:42 -39.136055 0.010028 BFGS: 26 16:00:43 -39.136059 0.011285 BFGS: 27 16:00:43 -39.136067 0.007842 BFGS: 28 16:00:43 -39.136073 0.004654 BFGS: 29 16:00:43 -39.136076 0.003360 BFGS: 30 16:00:43 -39.136079 0.004626 BFGS: 31 16:00:43 -39.136083 0.006317 BFGS: 32 16:00:43 -39.136089 0.009195 BFGS: 33 16:00:43 -39.136094 0.009716 BFGS: 34 16:00:44 -39.136095 0.005850 BFGS: 35 16:00:44 -39.136093 0.001502 BFGS: 36 16:00:44 -39.136092 0.000115 BFGS: 37 16:00:44 -39.136092 0.000007 BFGS: 38 16:00:45 -39.136092 0.000001 BFGS: 39 16:00:45 -39.136092 0.000000 BFGS: 40 16:00:45 -39.136092 0.000000 Minimization converged after 40 steps. Maximum force component: 3.4423138324084867e-09 eV/Angstrom Maximum stress component: 4.5568372091260014e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'V', 'V'] basis = [[6.88003967e-01 3.12003478e-01 1.00000000e+00] [3.11996033e-01 8.12003478e-01 5.00000000e-01] [3.11996033e-01 6.87996522e-01 5.43329826e-11] [6.88003967e-01 1.87996522e-01 5.00000000e-01] [1.00000000e+00 1.54834861e-51 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.31547112088906, 1.349727432743063e-20, -0.009321636502069864], [1.1243259089921572e-20, 4.315508613722296, 2.98343669025464e-20], [-4.308672239478069, 8.321169638785194e-21, 3.1568777983452607]]) forces = [[ 3.44231383e-09 -2.94149196e-09 1.78182614e-09] [-3.44231383e-09 -2.94149196e-09 -1.78182614e-09] [-3.44231383e-09 2.94149196e-09 -1.78182614e-09] [ 3.44231383e-09 2.94149196e-09 1.78182614e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.88402820e-10 -4.55683721e-10 -3.81518951e-10 -1.24517129e-30 1.37132925e-10 2.47374171e-31] energy per atom = -6.451294212748393 =============================================== 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.