element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:17 -34.210299 8.3432 BFGS: 1 15:22:17 -35.032824 8.4593 BFGS: 2 15:22:18 -35.055617 3.2774 BFGS: 3 15:22:18 -35.172765 5.1694 BFGS: 4 15:22:18 -34.995084 8.4113 BFGS: 5 15:22:18 -35.294047 0.4144 BFGS: 6 15:22:18 -35.294360 0.5539 BFGS: 7 15:22:18 -35.295231 0.2085 BFGS: 8 15:22:18 -35.299146 0.7407 BFGS: 9 15:22:18 -35.305939 1.6595 BFGS: 10 15:22:18 -35.312903 2.2097 BFGS: 11 15:22:18 -35.320215 2.6062 BFGS: 12 15:22:18 -35.327789 2.9213 BFGS: 13 15:22:18 -35.335543 3.1844 BFGS: 14 15:22:18 -35.343413 3.4091 BFGS: 15 15:22:18 -35.351341 3.6021 BFGS: 16 15:22:18 -35.359266 3.7675 BFGS: 17 15:22:18 -35.367124 3.9072 BFGS: 18 15:22:18 -35.374846 4.0220 BFGS: 19 15:22:18 -35.382363 4.1114 BFGS: 20 15:22:18 -35.389608 4.1730 BFGS: 21 15:22:18 -35.396533 4.2020 BFGS: 22 15:22:18 -35.403114 4.1888 BFGS: 23 15:22:18 -35.409396 4.1151 BFGS: 24 15:22:18 -35.415538 3.9422 BFGS: 25 15:22:18 -35.421921 3.5784 BFGS: 26 15:22:18 -35.429304 2.7371 BFGS: 27 15:22:19 -35.436253 1.0362 BFGS: 28 15:22:19 -35.439172 0.1264 BFGS: 29 15:22:19 -35.439950 0.0494 BFGS: 30 15:22:19 -35.439976 0.0048 BFGS: 31 15:22:19 -35.439976 0.0001 BFGS: 32 15:22:19 -35.439976 0.0000 BFGS: 33 15:22:19 -35.439976 0.0000 BFGS: 34 15:22:19 -35.439976 0.0000 Minimization converged after 34 steps. Maximum force component: 8.578838511891872e-31 eV/Angstrom Maximum stress component: 2.0448730724959372e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[4.56082069e-35 1.09364072e-34 2.50000000e-01] [1.11711755e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5114666940111285, 1.4348154024174926e-17, -4.941941244269021e-30], [-1.2557333470055643, 2.1749939577721564, -9.88388157267963e-30], [-1.3904197246075633e-29, -4.013789123901336e-29, 6.474519137910417]]) forces = [[ 2.85637438e-62 8.24562844e-62 -1.33007683e-32] [-2.85637438e-62 -8.24562844e-62 1.33007683e-32] [ 6.60399297e-31 -5.71922567e-31 1.94925188e-60] [-8.25499121e-31 8.57883851e-31 -3.24875318e-60]] stress = [-2.04487307e-10 -2.04487307e-10 4.74080068e-12 4.55877501e-36 7.89610991e-36 1.43035262e-26] energy per atom = -8.757102474794022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0