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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 16:45:21 -66.187211 14.3745 BFGS: 1 16:45:21 -67.625804 14.5980 BFGS: 2 16:45:21 -68.966117 5.3624 BFGS: 3 16:45:21 -68.817099 5.5158 BFGS: 4 16:45:21 -68.972719 3.9524 BFGS: 5 16:45:21 -68.436440 14.9049 BFGS: 6 16:45:21 -69.004645 0.4011 BFGS: 7 16:45:22 -69.005329 0.1867 BFGS: 8 16:45:22 -69.006262 0.3056 BFGS: 9 16:45:22 -69.014277 1.0143 BFGS: 10 16:45:22 -69.022135 1.4605 BFGS: 11 16:45:22 -69.030053 1.8007 BFGS: 12 16:45:22 -69.038152 2.0785 BFGS: 13 16:45:22 -69.046392 2.3152 BFGS: 14 16:45:22 -69.054750 2.5269 BFGS: 15 16:45:22 -69.063185 2.7218 BFGS: 16 16:45:22 -69.071671 2.9047 BFGS: 17 16:45:22 -69.080191 3.0778 BFGS: 18 16:45:22 -69.088735 3.2422 BFGS: 19 16:45:22 -69.097293 3.3985 BFGS: 20 16:45:22 -69.105853 3.5472 BFGS: 21 16:45:22 -69.114405 3.6886 BFGS: 22 16:45:22 -69.122936 3.8230 BFGS: 23 16:45:22 -69.131432 3.9506 BFGS: 24 16:45:22 -69.139875 4.0718 BFGS: 25 16:45:22 -69.148248 4.1866 BFGS: 26 16:45:22 -69.156530 4.2952 BFGS: 27 16:45:22 -69.164701 4.3979 BFGS: 28 16:45:22 -69.172735 4.4947 BFGS: 29 16:45:22 -69.180608 4.5857 BFGS: 30 16:45:22 -69.188292 4.6712 BFGS: 31 16:45:22 -69.195757 4.7512 BFGS: 32 16:45:22 -69.202972 4.8257 BFGS: 33 16:45:22 -69.209906 4.8948 BFGS: 34 16:45:22 -69.216525 4.9585 BFGS: 35 16:45:22 -69.222795 5.0169 BFGS: 36 16:45:22 -69.228683 5.0697 BFGS: 37 16:45:23 -69.234159 5.1169 BFGS: 38 16:45:23 -69.239198 5.1582 BFGS: 39 16:45:23 -69.243783 5.1929 BFGS: 40 16:45:23 -69.247916 5.2203 BFGS: 41 16:45:23 -69.251628 5.2388 BFGS: 42 16:45:23 -69.255009 5.2455 BFGS: 43 16:45:23 -69.258251 5.2355 BFGS: 44 16:45:23 -69.261722 5.1989 BFGS: 45 16:45:23 -69.266042 5.1162 BFGS: 46 16:45:23 -69.272116 4.9489 BFGS: 47 16:45:23 -69.281209 4.6095 BFGS: 48 16:45:23 -69.295398 3.8348 BFGS: 49 16:45:23 -69.316938 0.6988 BFGS: 50 16:45:23 -69.323375 0.4235 BFGS: 51 16:45:23 -69.327728 0.2976 BFGS: 52 16:45:23 -69.330439 0.1507 BFGS: 53 16:45:23 -69.331606 0.0364 BFGS: 54 16:45:23 -69.331688 0.0272 BFGS: 55 16:45:23 -69.331701 0.0296 BFGS: 56 16:45:23 -69.331744 0.0243 BFGS: 57 16:45:23 -69.331768 0.0147 BFGS: 58 16:45:23 -69.331777 0.0062 BFGS: 59 16:45:23 -69.331779 0.0038 BFGS: 60 16:45:24 -69.331780 0.0022 BFGS: 61 16:45:24 -69.331783 0.0034 BFGS: 62 16:45:24 -69.331790 0.0058 BFGS: 63 16:45:24 -69.331800 0.0079 BFGS: 64 16:45:24 -69.331809 0.0061 BFGS: 65 16:45:24 -69.331812 0.0020 BFGS: 66 16:45:24 -69.331812 0.0002 BFGS: 67 16:45:24 -69.331812 0.0000 BFGS: 68 16:45:24 -69.331812 0.0000 BFGS: 69 16:45:24 -69.331812 0.0000 BFGS: 70 16:45:24 -69.331812 0.0000 BFGS: 71 16:45:24 -69.331812 0.0000 Minimization converged after 71 steps. Maximum force component: 2.9597044356847443e-09 eV/Angstrom Maximum stress component: 4.071575474230003e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.48120565e-34 4.16661559e-01 2.50000000e-01] [0.00000000e+00 8.33384410e-02 2.50000000e-01] [8.31060754e-34 9.16661559e-01 7.50000000e-01] [3.73052326e-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 8.33384410e-02 7.50000000e-01]] cellpar = Cell([[2.5008419526711814, 4.877480674577745e-37, 0.0], [-2.0876171906715936e-35, 4.3313942921092385, 0.0], [0.0, 0.0, 6.322746070950679]]) forces = [[-9.86408223e-31 -2.95970444e-09 -1.04727763e-10] [ 9.86408223e-31 2.95970444e-09 -1.04727763e-10] [-9.86408223e-31 -2.95970444e-09 1.04727763e-10] [ 9.86408223e-31 2.95970444e-09 1.04727763e-10] [-9.86408223e-31 -2.95970444e-09 -1.04727763e-10] [ 9.86408223e-31 2.95970444e-09 -1.04727763e-10] [-9.86408223e-31 -2.95970444e-09 1.04727763e-10] [ 9.86408223e-31 2.95970444e-09 1.04727763e-10]] stress = [-4.07157547e-10 -2.50406827e-10 2.92379001e-11 0.00000000e+00 0.00000000e+00 2.27581256e-33] energy per atom = -8.558240461098345 =============================================== 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.