element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 16:48:15 -96.926632 13.615441 BFGS: 1 16:48:15 -98.948374 13.712645 BFGS: 2 16:48:15 -100.864960 14.865507 BFGS: 3 16:48:15 -102.254137 4.450014 BFGS: 4 16:48:15 -102.115965 6.199422 BFGS: 5 16:48:16 -102.639364 2.798402 BFGS: 6 16:48:16 -102.401970 4.400050 BFGS: 7 16:48:16 -102.677722 2.651373 BFGS: 8 16:48:16 -102.445677 3.030126 BFGS: 9 16:48:16 -102.660091 2.000212 BFGS: 10 16:48:16 -102.185605 3.310321 BFGS: 11 16:48:16 -102.525339 4.152159 BFGS: 12 16:48:16 -102.284559 4.058540 BFGS: 13 16:48:16 -102.654135 2.240441 BFGS: 14 16:48:17 -102.239960 2.837975 BFGS: 15 16:48:17 -102.575615 4.002299 BFGS: 16 16:48:17 -102.424146 3.239959 BFGS: 17 16:48:17 -102.684115 2.136797 BFGS: 18 16:48:17 -102.301743 2.805660 BFGS: 19 16:48:17 -102.620626 3.684608 BFGS: 20 16:48:17 -102.504759 3.020986 BFGS: 21 16:48:17 -102.703078 1.942102 BFGS: 22 16:48:18 -102.333875 2.694259 BFGS: 23 16:48:18 -102.621904 3.448854 BFGS: 24 16:48:18 -102.550769 2.906965 BFGS: 25 16:48:18 -102.721478 1.660410 BFGS: 26 16:48:18 -102.467076 3.416840 BFGS: 27 16:48:18 -102.740914 1.541861 BFGS: 28 16:48:18 -102.653424 2.280740 BFGS: 29 16:48:18 -102.746393 1.064398 BFGS: 30 16:48:19 -102.709539 2.531150 BFGS: 31 16:48:19 -102.755406 0.155448 BFGS: 32 16:48:19 -102.755607 0.120104 BFGS: 33 16:48:19 -102.755782 0.068866 BFGS: 34 16:48:19 -102.755907 0.033412 BFGS: 35 16:48:19 -102.755922 0.020568 BFGS: 36 16:48:19 -102.755938 0.019623 BFGS: 37 16:48:19 -102.755950 0.023514 BFGS: 38 16:48:19 -102.755958 0.020988 BFGS: 39 16:48:20 -102.755963 0.014396 BFGS: 40 16:48:20 -102.755969 0.019414 BFGS: 41 16:48:20 -102.755979 0.021049 BFGS: 42 16:48:20 -102.755986 0.013441 BFGS: 43 16:48:20 -102.755989 0.004946 BFGS: 44 16:48:20 -102.755989 0.000792 BFGS: 45 16:48:20 -102.755989 0.000032 BFGS: 46 16:48:20 -102.755989 0.000004 BFGS: 47 16:48:20 -102.755989 0.000000 BFGS: 48 16:48:21 -102.755989 0.000000 BFGS: 49 16:48:21 -102.755989 0.000000 Minimization converged after 49 steps. Maximum force component: 8.682416534066476e-09 eV/Angstrom Maximum stress component: 4.894865808089932e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.72411707e-33 0.00000000e+00 1.87576526e-01] [0.00000000e+00 8.70226188e-34 6.87576526e-01] [0.00000000e+00 2.96390171e-34 8.12423474e-01] [7.94728906e-34 0.00000000e+00 3.12423474e-01] [3.33333333e-01 6.66666667e-01 5.20872094e-01] [6.66666667e-01 3.33333333e-01 2.08720938e-02] [6.66666667e-01 3.33333333e-01 4.79127906e-01] [3.33333333e-01 6.66666667e-01 9.79127906e-01] [3.33333333e-01 6.66666667e-01 6.45758742e-01] [6.66666667e-01 3.33333333e-01 1.45758742e-01] [6.66666667e-01 3.33333333e-01 3.54241258e-01] [3.33333333e-01 6.66666667e-01 8.54241258e-01]] cellpar = Cell([[2.5602093588530117, 3.5598685185761865e-18, -6.067369996837428e-36], [-1.2801046794265059, 2.2172063437733787, -6.884676912808338e-36], [1.4589590250446677e-35, 1.3723799563572766e-34, 12.56461673125091]]) forces = [[ 8.94115475e-31 -3.82608494e-31 2.26853599e-09] [-6.73216357e-31 2.91511234e-31 2.26853599e-09] [-1.00982454e-30 5.83022468e-31 -2.26853599e-09] [ 7.36330391e-31 -9.10972606e-31 -2.26853599e-09] [-1.05190056e-31 -4.00827947e-31 1.24552851e-09] [-4.20760223e-32 -5.10144659e-31 1.24552851e-09] [ 8.41520447e-32 4.37266851e-31 -1.24552851e-09] [ 4.20760223e-32 5.10144659e-31 -1.24552851e-09] [ 5.04912268e-31 -9.48336624e-44 -8.68241653e-09] [-6.31140335e-31 8.01655893e-31 -8.68241653e-09] [-5.89064313e-31 2.91511234e-31 8.68241653e-09] [ 5.04912268e-31 -8.74533702e-31 8.68241653e-09]] stress = [-2.35462091e-10 -2.35462091e-10 -4.89486581e-10 -2.35973823e-33 -4.08718652e-33 -4.06610800e-26] energy per atom = -8.454763063760648 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0