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 15:25:51 -101.260713 8.227087 BFGS: 1 15:25:51 -102.645231 8.153955 BFGS: 2 15:25:51 -103.835904 8.660747 BFGS: 3 15:25:51 -104.926883 4.607303 BFGS: 4 15:25:51 -105.508812 6.036316 BFGS: 5 15:25:51 -105.539403 4.693680 BFGS: 6 15:25:51 -105.693569 6.453505 BFGS: 7 15:25:52 -105.651316 6.038357 BFGS: 8 15:25:52 -105.839634 4.719001 BFGS: 9 15:25:52 -105.793131 4.531261 BFGS: 10 15:25:52 -105.869081 2.476902 BFGS: 11 15:25:52 -105.877830 1.145807 BFGS: 12 15:25:52 -105.879596 1.197413 BFGS: 13 15:25:52 -105.880519 1.285648 BFGS: 14 15:25:52 -105.884504 1.502175 BFGS: 15 15:25:53 -105.887585 1.448629 BFGS: 16 15:25:53 -105.890000 1.144414 BFGS: 17 15:25:53 -105.890428 0.964531 BFGS: 18 15:25:53 -105.890511 0.903117 BFGS: 19 15:25:53 -105.890545 0.881121 BFGS: 20 15:25:53 -105.890558 0.883469 BFGS: 21 15:25:53 -105.890562 0.884297 BFGS: 22 15:25:53 -105.890572 0.886814 BFGS: 23 15:25:53 -105.890582 0.888202 BFGS: 24 15:25:54 -105.890622 0.891608 BFGS: 25 15:25:54 -105.890714 0.895507 BFGS: 26 15:25:54 -105.890968 0.900137 BFGS: 27 15:25:54 -105.891609 0.902073 BFGS: 28 15:25:54 -105.893248 1.030025 BFGS: 29 15:25:54 -105.897199 1.296694 BFGS: 30 15:25:54 -105.905650 1.489470 BFGS: 31 15:25:54 -105.917840 1.254003 BFGS: 32 15:25:54 -105.924189 0.676408 BFGS: 33 15:25:55 -105.926540 0.344358 BFGS: 34 15:25:55 -105.927897 0.035085 BFGS: 35 15:25:55 -105.927920 0.005863 BFGS: 36 15:25:55 -105.927922 0.000926 BFGS: 37 15:25:55 -105.927922 0.000077 BFGS: 38 15:25:55 -105.927922 0.000003 BFGS: 39 15:25:55 -105.927922 0.000000 BFGS: 40 15:25:55 -105.927922 0.000000 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