element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 15:54:48 -66.187130 14.374557 BFGS: 1 15:54:48 -67.625726 14.598011 BFGS: 2 15:54:48 -68.966040 5.362338 BFGS: 3 15:54:48 -68.817021 5.516007 BFGS: 4 15:54:48 -68.972644 3.952328 BFGS: 5 15:54:48 -68.436543 14.904532 BFGS: 6 15:54:48 -69.004569 0.400398 BFGS: 7 15:54:48 -69.005252 0.186658 BFGS: 8 15:54:48 -69.006187 0.306165 BFGS: 9 15:54:48 -69.014193 1.017329 BFGS: 10 15:54:48 -69.022040 1.464830 BFGS: 11 15:54:48 -69.029947 1.805694 BFGS: 12 15:54:48 -69.038038 2.083974 BFGS: 13 15:54:48 -69.046269 2.320901 BFGS: 14 15:54:48 -69.054620 2.532751 BFGS: 15 15:54:48 -69.063048 2.727665 BFGS: 16 15:54:48 -69.071529 2.910521 BFGS: 17 15:54:48 -69.080044 3.083521 BFGS: 18 15:54:48 -69.088583 3.247786 BFGS: 19 15:54:48 -69.097136 3.403955 BFGS: 20 15:54:48 -69.105692 3.552485 BFGS: 21 15:54:48 -69.114240 3.693721 BFGS: 22 15:54:48 -69.122768 3.827954 BFGS: 23 15:54:48 -69.131260 3.955433 BFGS: 24 15:54:48 -69.139700 4.076380 BFGS: 25 15:54:48 -69.148070 4.190990 BFGS: 26 15:54:48 -69.156351 4.299441 BFGS: 27 15:54:48 -69.164519 4.401895 BFGS: 28 15:54:49 -69.172552 4.498494 BFGS: 29 15:54:49 -69.180424 4.589368 BFGS: 30 15:54:49 -69.188108 4.674629 BFGS: 31 15:54:49 -69.195573 4.754372 BFGS: 32 15:54:49 -69.202789 4.828672 BFGS: 33 15:54:49 -69.209724 4.897580 BFGS: 34 15:54:49 -69.216345 4.961113 BFGS: 35 15:54:49 -69.222618 5.019247 BFGS: 36 15:54:49 -69.228511 5.071897 BFGS: 37 15:54:49 -69.233993 5.118888 BFGS: 38 15:54:49 -69.239038 5.159907 BFGS: 39 15:54:49 -69.243632 5.194427 BFGS: 40 15:54:49 -69.247775 5.221549 BFGS: 41 15:54:49 -69.251500 5.239731 BFGS: 42 15:54:49 -69.254896 5.246216 BFGS: 43 15:54:49 -69.258156 5.235880 BFGS: 44 15:54:49 -69.261646 5.198846 BFGS: 45 15:54:49 -69.265982 5.115845 BFGS: 46 15:54:49 -69.272066 4.948234 BFGS: 47 15:54:49 -69.281157 4.608705 BFGS: 48 15:54:49 -69.295321 3.834702 BFGS: 49 15:54:49 -69.316828 0.713037 BFGS: 50 15:54:49 -69.323292 0.425489 BFGS: 51 15:54:49 -69.327646 0.300432 BFGS: 52 15:54:49 -69.330359 0.151775 BFGS: 53 15:54:49 -69.331527 0.036705 BFGS: 54 15:54:49 -69.331610 0.027340 BFGS: 55 15:54:49 -69.331623 0.029716 BFGS: 56 15:54:50 -69.331667 0.024293 BFGS: 57 15:54:50 -69.331691 0.014672 BFGS: 58 15:54:50 -69.331700 0.006207 BFGS: 59 15:54:50 -69.331701 0.003767 BFGS: 60 15:54:50 -69.331703 0.002238 BFGS: 61 15:54:50 -69.331706 0.003370 BFGS: 62 15:54:50 -69.331713 0.005755 BFGS: 63 15:54:50 -69.331723 0.007883 BFGS: 64 15:54:50 -69.331731 0.006119 BFGS: 65 15:54:50 -69.331734 0.002016 BFGS: 66 15:54:50 -69.331735 0.000226 BFGS: 67 15:54:50 -69.331735 0.000014 BFGS: 68 15:54:50 -69.331735 0.000003 BFGS: 69 15:54:50 -69.331735 0.000001 BFGS: 70 15:54:50 -69.331735 0.000000 BFGS: 71 15:54:50 -69.331735 0.000000 Minimization converged after 71 steps. Maximum force component: 1.6839627351154621e-09 eV/Angstrom Maximum stress component: 2.5415810125618553e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.16661559e-01 2.50000000e-01] [2.61372304e-33 8.33384409e-02 2.50000000e-01] [0.00000000e+00 9.16661559e-01 7.50000000e-01] [2.06768471e-33 5.83338441e-01 7.50000000e-01] [5.00000000e-01 9.16661559e-01 2.50000000e-01] [5.00000000e-01 5.83338441e-01 2.50000000e-01] [5.00000000e-01 4.16661559e-01 7.50000000e-01] [5.00000000e-01 8.33384409e-02 7.50000000e-01]] cellpar = Cell([[2.5008419125937134, -4.581548456803292e-37, 0.0], [-9.074137918017307e-36, 4.331394228979198, 0.0], [0.0, 0.0, 6.32274607194307]]) forces = [[ 3.52785023e-45 -1.68396274e-09 -6.36388229e-11] [-3.52785023e-45 1.68396274e-09 -6.36388229e-11] [ 3.52785023e-45 -1.68396274e-09 6.36388229e-11] [-3.52785023e-45 1.68396274e-09 6.36388229e-11] [ 3.52785023e-45 -1.68396274e-09 -6.36388229e-11] [-3.52785023e-45 1.68396274e-09 -6.36388229e-11] [ 3.52785023e-45 -1.68396274e-09 6.36388229e-11] [-3.52785023e-45 1.68396274e-09 6.36388229e-11]] stress = [-2.54158101e-10 -1.59306007e-10 1.98195583e-11 0.00000000e+00 0.00000000e+00 9.10325050e-33] energy per atom = -8.558230805595734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.