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 16:45:23 -66.187130 14.3746 BFGS: 1 16:45:23 -67.625726 14.5980 BFGS: 2 16:45:23 -68.966040 5.3623 BFGS: 3 16:45:23 -68.817021 5.5160 BFGS: 4 16:45:23 -68.972644 3.9523 BFGS: 5 16:45:23 -68.436543 14.9045 BFGS: 6 16:45:23 -69.004569 0.4004 BFGS: 7 16:45:23 -69.005252 0.1867 BFGS: 8 16:45:23 -69.006187 0.3062 BFGS: 9 16:45:23 -69.014193 1.0173 BFGS: 10 16:45:23 -69.022040 1.4648 BFGS: 11 16:45:23 -69.029947 1.8057 BFGS: 12 16:45:23 -69.038038 2.0840 BFGS: 13 16:45:23 -69.046269 2.3209 BFGS: 14 16:45:23 -69.054620 2.5328 BFGS: 15 16:45:23 -69.063048 2.7277 BFGS: 16 16:45:23 -69.071529 2.9105 BFGS: 17 16:45:23 -69.080044 3.0835 BFGS: 18 16:45:23 -69.088583 3.2478 BFGS: 19 16:45:23 -69.097136 3.4040 BFGS: 20 16:45:23 -69.105692 3.5525 BFGS: 21 16:45:23 -69.114240 3.6937 BFGS: 22 16:45:23 -69.122768 3.8280 BFGS: 23 16:45:23 -69.131260 3.9554 BFGS: 24 16:45:23 -69.139700 4.0764 BFGS: 25 16:45:23 -69.148070 4.1910 BFGS: 26 16:45:23 -69.156351 4.2994 BFGS: 27 16:45:24 -69.164519 4.4019 BFGS: 28 16:45:24 -69.172552 4.4985 BFGS: 29 16:45:24 -69.180424 4.5894 BFGS: 30 16:45:24 -69.188108 4.6746 BFGS: 31 16:45:24 -69.195573 4.7544 BFGS: 32 16:45:24 -69.202789 4.8287 BFGS: 33 16:45:24 -69.209724 4.8976 BFGS: 34 16:45:24 -69.216345 4.9611 BFGS: 35 16:45:24 -69.222618 5.0192 BFGS: 36 16:45:24 -69.228511 5.0719 BFGS: 37 16:45:24 -69.233993 5.1189 BFGS: 38 16:45:24 -69.239038 5.1599 BFGS: 39 16:45:24 -69.243632 5.1944 BFGS: 40 16:45:24 -69.247775 5.2215 BFGS: 41 16:45:24 -69.251500 5.2397 BFGS: 42 16:45:24 -69.254896 5.2462 BFGS: 43 16:45:24 -69.258156 5.2359 BFGS: 44 16:45:24 -69.261646 5.1988 BFGS: 45 16:45:24 -69.265982 5.1158 BFGS: 46 16:45:24 -69.272066 4.9482 BFGS: 47 16:45:24 -69.281157 4.6087 BFGS: 48 16:45:24 -69.295321 3.8347 BFGS: 49 16:45:24 -69.316828 0.7130 BFGS: 50 16:45:24 -69.323292 0.4255 BFGS: 51 16:45:24 -69.327646 0.3004 BFGS: 52 16:45:24 -69.330359 0.1518 BFGS: 53 16:45:25 -69.331527 0.0367 BFGS: 54 16:45:25 -69.331610 0.0273 BFGS: 55 16:45:25 -69.331623 0.0297 BFGS: 56 16:45:25 -69.331667 0.0243 BFGS: 57 16:45:25 -69.331691 0.0147 BFGS: 58 16:45:25 -69.331700 0.0062 BFGS: 59 16:45:25 -69.331701 0.0038 BFGS: 60 16:45:25 -69.331703 0.0022 BFGS: 61 16:45:25 -69.331706 0.0034 BFGS: 62 16:45:25 -69.331713 0.0058 BFGS: 63 16:45:25 -69.331723 0.0079 BFGS: 64 16:45:25 -69.331731 0.0061 BFGS: 65 16:45:25 -69.331734 0.0020 BFGS: 66 16:45:25 -69.331735 0.0002 BFGS: 67 16:45:25 -69.331735 0.0000 BFGS: 68 16:45:25 -69.331735 0.0000 BFGS: 69 16:45:25 -69.331735 0.0000 BFGS: 70 16:45:25 -69.331735 0.0000 BFGS: 71 16:45:25 -69.331735 0.0000 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.