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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 09:42:23 -66.187130 14.374557 BFGS: 1 09:42:23 -67.625726 14.598011 BFGS: 2 09:42:23 -68.966040 5.362338 BFGS: 3 09:42:23 -68.817021 5.516007 BFGS: 4 09:42:23 -68.972644 3.952328 BFGS: 5 09:42:23 -68.436543 14.904532 BFGS: 6 09:42:23 -69.004569 0.400398 BFGS: 7 09:42:23 -69.005252 0.186658 BFGS: 8 09:42:23 -69.006187 0.306165 BFGS: 9 09:42:23 -69.014193 1.017329 BFGS: 10 09:42:23 -69.022040 1.464830 BFGS: 11 09:42:23 -69.029947 1.805694 BFGS: 12 09:42:24 -69.038038 2.083974 BFGS: 13 09:42:24 -69.046269 2.320901 BFGS: 14 09:42:24 -69.054620 2.532751 BFGS: 15 09:42:24 -69.063048 2.727665 BFGS: 16 09:42:24 -69.071529 2.910521 BFGS: 17 09:42:24 -69.080044 3.083521 BFGS: 18 09:42:24 -69.088583 3.247786 BFGS: 19 09:42:24 -69.097136 3.403955 BFGS: 20 09:42:24 -69.105692 3.552485 BFGS: 21 09:42:24 -69.114240 3.693721 BFGS: 22 09:42:24 -69.122768 3.827954 BFGS: 23 09:42:24 -69.131260 3.955433 BFGS: 24 09:42:24 -69.139700 4.076380 BFGS: 25 09:42:24 -69.148070 4.190990 BFGS: 26 09:42:24 -69.156351 4.299441 BFGS: 27 09:42:24 -69.164519 4.401895 BFGS: 28 09:42:24 -69.172552 4.498494 BFGS: 29 09:42:24 -69.180424 4.589368 BFGS: 30 09:42:24 -69.188108 4.674629 BFGS: 31 09:42:24 -69.195573 4.754372 BFGS: 32 09:42:24 -69.202789 4.828672 BFGS: 33 09:42:24 -69.209724 4.897580 BFGS: 34 09:42:24 -69.216345 4.961113 BFGS: 35 09:42:25 -69.222618 5.019247 BFGS: 36 09:42:25 -69.228511 5.071897 BFGS: 37 09:42:25 -69.233993 5.118888 BFGS: 38 09:42:25 -69.239038 5.159907 BFGS: 39 09:42:25 -69.243632 5.194427 BFGS: 40 09:42:25 -69.247775 5.221549 BFGS: 41 09:42:25 -69.251500 5.239731 BFGS: 42 09:42:25 -69.254896 5.246216 BFGS: 43 09:42:25 -69.258156 5.235880 BFGS: 44 09:42:25 -69.261646 5.198846 BFGS: 45 09:42:25 -69.265982 5.115845 BFGS: 46 09:42:25 -69.272066 4.948234 BFGS: 47 09:42:25 -69.281157 4.608705 BFGS: 48 09:42:25 -69.295321 3.834702 BFGS: 49 09:42:25 -69.316828 0.713037 BFGS: 50 09:42:25 -69.323292 0.425489 BFGS: 51 09:42:26 -69.327646 0.300432 BFGS: 52 09:42:26 -69.330359 0.151775 BFGS: 53 09:42:26 -69.331527 0.036705 BFGS: 54 09:42:26 -69.331610 0.027340 BFGS: 55 09:42:26 -69.331623 0.029716 BFGS: 56 09:42:26 -69.331667 0.024293 BFGS: 57 09:42:26 -69.331691 0.014672 BFGS: 58 09:42:26 -69.331700 0.006207 BFGS: 59 09:42:26 -69.331701 0.003767 BFGS: 60 09:42:26 -69.331703 0.002238 BFGS: 61 09:42:26 -69.331706 0.003370 BFGS: 62 09:42:26 -69.331713 0.005755 BFGS: 63 09:42:26 -69.331723 0.007883 BFGS: 64 09:42:26 -69.331731 0.006119 BFGS: 65 09:42:26 -69.331734 0.002016 BFGS: 66 09:42:26 -69.331735 0.000226 BFGS: 67 09:42:26 -69.331735 0.000014 BFGS: 68 09:42:26 -69.331735 0.000003 BFGS: 69 09:42:26 -69.331735 0.000001 BFGS: 70 09:42:26 -69.331735 0.000000 BFGS: 71 09:42:26 -69.331735 0.000000 Minimization converged after 71 steps. Maximum force component: 1.683980022059097e-09 eV/Angstrom Maximum stress component: 2.542447392082533e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.45643750e-33 4.16661559e-01 2.50000000e-01] [1.73797241e-33 8.33384409e-02 2.50000000e-01] [0.00000000e+00 9.16661559e-01 7.50000000e-01] [0.00000000e+00 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([[2.500841912593713, -8.732728801862008e-37, 0.0], [-2.1050971740578925e-36, 4.331394228979198, 0.0], [0.0, 0.0, 6.322746071943068]]) forces = [[ 8.18429678e-46 -1.68398002e-09 -6.36393648e-11] [-8.18429678e-46 1.68398002e-09 -6.36393648e-11] [ 8.18429678e-46 -1.68398002e-09 6.36393648e-11] [-8.18429678e-46 1.68398002e-09 6.36393648e-11] [ 8.18429678e-46 -1.68398002e-09 -6.36393648e-11] [-8.18429678e-46 1.68398002e-09 -6.36393648e-11] [ 8.18429678e-46 -1.68398002e-09 6.36393648e-11] [-8.18429678e-46 1.68398002e-09 6.36393648e-11]] stress = [-2.54244739e-10 -1.59390960e-10 1.98194962e-11 0.00000000e+00 0.00000000e+00 1.08810625e-46] energy per atom = -8.558230805595741 =============================================== 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.