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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 14:32:01 -101.260713 8.2271 BFGS: 1 14:32:01 -102.645231 8.1540 BFGS: 2 14:32:01 -103.835904 8.6607 BFGS: 3 14:32:01 -104.926883 4.6073 BFGS: 4 14:32:01 -105.508812 6.0363 BFGS: 5 14:32:02 -105.539403 4.6937 BFGS: 6 14:32:02 -105.693569 6.4535 BFGS: 7 14:32:02 -105.651316 6.0384 BFGS: 8 14:32:02 -105.839634 4.7190 BFGS: 9 14:32:02 -105.793131 4.5313 BFGS: 10 14:32:02 -105.869081 2.4769 BFGS: 11 14:32:02 -105.877830 1.1458 BFGS: 12 14:32:02 -105.879596 1.1974 BFGS: 13 14:32:03 -105.880519 1.2856 BFGS: 14 14:32:03 -105.884504 1.5022 BFGS: 15 14:32:03 -105.887585 1.4486 BFGS: 16 14:32:03 -105.890000 1.1444 BFGS: 17 14:32:03 -105.890428 0.9645 BFGS: 18 14:32:03 -105.890511 0.9031 BFGS: 19 14:32:03 -105.890545 0.8811 BFGS: 20 14:32:03 -105.890558 0.8835 BFGS: 21 14:32:04 -105.890562 0.8843 BFGS: 22 14:32:04 -105.890572 0.8868 BFGS: 23 14:32:04 -105.890582 0.8882 BFGS: 24 14:32:04 -105.890622 0.8916 BFGS: 25 14:32:04 -105.890714 0.8955 BFGS: 26 14:32:04 -105.890968 0.9001 BFGS: 27 14:32:04 -105.891609 0.9021 BFGS: 28 14:32:04 -105.893248 1.0300 BFGS: 29 14:32:05 -105.897199 1.2967 BFGS: 30 14:32:05 -105.905650 1.4895 BFGS: 31 14:32:05 -105.917840 1.2540 BFGS: 32 14:32:05 -105.924189 0.6764 BFGS: 33 14:32:05 -105.926540 0.3444 BFGS: 34 14:32:05 -105.927897 0.0351 BFGS: 35 14:32:05 -105.927920 0.0059 BFGS: 36 14:32:05 -105.927922 0.0009 BFGS: 37 14:32:05 -105.927922 0.0001 BFGS: 38 14:32:06 -105.927922 0.0000 BFGS: 39 14:32:06 -105.927922 0.0000 BFGS: 40 14:32:06 -105.927922 0.0000 Minimization converged after 40 steps. Maximum force component: 2.8251384028965577e-09 eV/Angstrom Maximum stress component: 1.1082537677115143e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 7.33748276e-33 1.84486658e-01] [2.07144788e-33 0.00000000e+00 6.84486658e-01] [4.16643924e-33 0.00000000e+00 8.15513342e-01] [0.00000000e+00 2.13754625e-33 3.15513342e-01] [3.33333333e-01 6.66666667e-01 5.23538788e-01] [6.66666667e-01 3.33333333e-01 2.35387881e-02] [6.66666667e-01 3.33333333e-01 4.76461212e-01] [3.33333333e-01 6.66666667e-01 9.76461212e-01] [3.33333333e-01 6.66666667e-01 6.45271747e-01] [6.66666667e-01 3.33333333e-01 1.45271747e-01] [6.66666667e-01 3.33333333e-01 3.54728253e-01] [3.33333333e-01 6.66666667e-01 8.54728253e-01]] cellpar = Cell([[2.5528745345816786, -2.5875306903594265e-18, -1.2835884373676417e-35], [-1.2764372672908393, 2.210854199622109, -2.584683624606885e-35], [9.722542327167117e-36, -8.023608407808635e-35, 12.612670741608882]]) forces = [[-2.09777387e-32 -1.09003528e-31 -2.71675683e-09] [ 1.67821910e-31 -2.90676074e-31 -2.71675683e-09] [ 1.67821910e-31 -1.72829434e-44 2.71675683e-09] [-3.35643819e-31 7.26690186e-32 2.71675683e-09] [ 7.55198594e-31 -7.26690186e-31 -5.42069239e-10] [-6.71287639e-31 5.81352148e-31 -5.42069239e-10] [-1.06986467e-30 6.90355676e-31 5.42069239e-10] [ 1.34257528e-30 -5.81352148e-31 5.42069239e-10] [ 1.67821910e-31 -1.45338037e-31 2.82513840e-09] [-5.66398945e-31 1.09003528e-31 2.82513840e-09] [-7.55198594e-31 2.90676074e-31 -2.82513840e-09] [ 1.88799648e-31 -3.63345093e-32 -2.82513840e-09]] stress = [-1.02249770e-09 -1.02249770e-09 -1.10825377e-09 1.06087579e-32 2.04165642e-33 1.89653739e-26] energy per atom = -8.724435360691805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0