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 16:15:21 -34.210299 8.343153 BFGS: 1 16:15:21 -35.032824 8.459332 BFGS: 2 16:15:21 -35.055617 3.277374 BFGS: 3 16:15:21 -35.172765 5.169436 BFGS: 4 16:15:21 -34.995084 8.411279 BFGS: 5 16:15:21 -35.294047 0.414350 BFGS: 6 16:15:21 -35.294360 0.553947 BFGS: 7 16:15:21 -35.295231 0.208480 BFGS: 8 16:15:21 -35.299146 0.740711 BFGS: 9 16:15:21 -35.305939 1.659462 BFGS: 10 16:15:21 -35.312903 2.209744 BFGS: 11 16:15:21 -35.320215 2.606234 BFGS: 12 16:15:21 -35.327789 2.921314 BFGS: 13 16:15:21 -35.335543 3.184430 BFGS: 14 16:15:21 -35.343413 3.409052 BFGS: 15 16:15:21 -35.351341 3.602104 BFGS: 16 16:15:21 -35.359266 3.767452 BFGS: 17 16:15:21 -35.367124 3.907186 BFGS: 18 16:15:21 -35.374846 4.022041 BFGS: 19 16:15:21 -35.382363 4.111415 BFGS: 20 16:15:21 -35.389608 4.173013 BFGS: 21 16:15:21 -35.396533 4.201953 BFGS: 22 16:15:21 -35.403114 4.188793 BFGS: 23 16:15:21 -35.409396 4.115085 BFGS: 24 16:15:21 -35.415538 3.942238 BFGS: 25 16:15:21 -35.421921 3.578363 BFGS: 26 16:15:22 -35.429304 2.737091 BFGS: 27 16:15:22 -35.436253 1.036192 BFGS: 28 16:15:22 -35.439172 0.126355 BFGS: 29 16:15:22 -35.439950 0.049381 BFGS: 30 16:15:22 -35.439976 0.004845 BFGS: 31 16:15:22 -35.439976 0.000066 BFGS: 32 16:15:22 -35.439976 0.000001 BFGS: 33 16:15:22 -35.439976 0.000000 BFGS: 34 16:15:22 -35.439976 0.000000 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