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 12:49:37 -66.187211 14.374531 BFGS: 1 12:49:37 -67.625804 14.597986 BFGS: 2 12:49:37 -68.966117 5.362383 BFGS: 3 12:49:37 -68.817099 5.515835 BFGS: 4 12:49:38 -68.972719 3.952405 BFGS: 5 12:49:38 -68.436440 14.904945 BFGS: 6 12:49:38 -69.004645 0.401054 BFGS: 7 12:49:38 -69.005329 0.186658 BFGS: 8 12:49:39 -69.006262 0.305601 BFGS: 9 12:49:39 -69.014277 1.014300 BFGS: 10 12:49:39 -69.022135 1.460549 BFGS: 11 12:49:40 -69.030053 1.800713 BFGS: 12 12:49:40 -69.038152 2.078526 BFGS: 13 12:49:40 -69.046392 2.315199 BFGS: 14 12:49:40 -69.054750 2.526925 BFGS: 15 12:49:41 -69.063185 2.721818 BFGS: 16 12:49:41 -69.071671 2.904719 BFGS: 17 12:49:41 -69.080191 3.077806 BFGS: 18 12:49:41 -69.088735 3.242185 BFGS: 19 12:49:42 -69.097293 3.398489 BFGS: 20 12:49:42 -69.105853 3.547168 BFGS: 21 12:49:42 -69.114405 3.688566 BFGS: 22 12:49:43 -69.122936 3.822971 BFGS: 23 12:49:43 -69.131432 3.950630 BFGS: 24 12:49:43 -69.139875 4.071762 BFGS: 25 12:49:43 -69.148248 4.186564 BFGS: 26 12:49:44 -69.156530 4.295211 BFGS: 27 12:49:44 -69.164701 4.397863 BFGS: 28 12:49:44 -69.172735 4.494664 BFGS: 29 12:49:45 -69.180608 4.585741 BFGS: 30 12:49:45 -69.188292 4.671208 BFGS: 31 12:49:45 -69.195757 4.751157 BFGS: 32 12:49:46 -69.202972 4.825666 BFGS: 33 12:49:46 -69.209906 4.894782 BFGS: 34 12:49:46 -69.216525 4.958526 BFGS: 35 12:49:47 -69.222795 5.016872 BFGS: 36 12:49:47 -69.228683 5.069736 BFGS: 37 12:49:47 -69.234159 5.116944 BFGS: 38 12:49:48 -69.239198 5.158188 BFGS: 39 12:49:48 -69.243783 5.192940 BFGS: 40 12:49:48 -69.247916 5.220309 BFGS: 41 12:49:49 -69.251628 5.238756 BFGS: 42 12:49:49 -69.255009 5.245535 BFGS: 43 12:49:49 -69.258251 5.235527 BFGS: 44 12:49:50 -69.261722 5.198855 BFGS: 45 12:49:50 -69.266042 5.116222 BFGS: 46 12:49:50 -69.272116 4.948935 BFGS: 47 12:49:50 -69.281209 4.609546 BFGS: 48 12:49:51 -69.295398 3.834793 BFGS: 49 12:49:51 -69.316938 0.698767 BFGS: 50 12:49:51 -69.323375 0.423497 BFGS: 51 12:49:52 -69.327728 0.297589 BFGS: 52 12:49:52 -69.330439 0.150720 BFGS: 53 12:49:52 -69.331606 0.036378 BFGS: 54 12:49:53 -69.331688 0.027195 BFGS: 55 12:49:53 -69.331701 0.029649 BFGS: 56 12:49:53 -69.331744 0.024296 BFGS: 57 12:49:53 -69.331768 0.014734 BFGS: 58 12:49:54 -69.331777 0.006213 BFGS: 59 12:49:54 -69.331779 0.003759 BFGS: 60 12:49:54 -69.331780 0.002229 BFGS: 61 12:49:54 -69.331783 0.003376 BFGS: 62 12:49:55 -69.331790 0.005766 BFGS: 63 12:49:55 -69.331800 0.007862 BFGS: 64 12:49:55 -69.331809 0.006107 BFGS: 65 12:49:56 -69.331812 0.002019 BFGS: 66 12:49:56 -69.331812 0.000226 BFGS: 67 12:49:56 -69.331812 0.000013 BFGS: 68 12:49:56 -69.331812 0.000002 BFGS: 69 12:49:57 -69.331812 0.000001 BFGS: 70 12:49:57 -69.331812 0.000000 BFGS: 71 12:49:57 -69.331812 0.000000 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.