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 17:47:40 -101.260713 8.227087 BFGS: 1 17:47:40 -102.645231 8.153955 BFGS: 2 17:47:41 -103.835904 8.660747 BFGS: 3 17:47:41 -104.926883 4.607303 BFGS: 4 17:47:42 -105.508812 6.036316 BFGS: 5 17:47:43 -105.539403 4.693680 BFGS: 6 17:47:43 -105.693569 6.453505 BFGS: 7 17:47:43 -105.651316 6.038357 BFGS: 8 17:47:44 -105.839634 4.719001 BFGS: 9 17:47:44 -105.793131 4.531261 BFGS: 10 17:47:44 -105.869081 2.476902 BFGS: 11 17:47:44 -105.877830 1.145807 BFGS: 12 17:47:45 -105.879596 1.197413 BFGS: 13 17:47:45 -105.880519 1.285648 BFGS: 14 17:47:45 -105.884504 1.502175 BFGS: 15 17:47:45 -105.887585 1.448629 BFGS: 16 17:47:46 -105.890000 1.144414 BFGS: 17 17:47:46 -105.890428 0.964531 BFGS: 18 17:47:46 -105.890511 0.903117 BFGS: 19 17:47:46 -105.890545 0.881121 BFGS: 20 17:47:47 -105.890558 0.883469 BFGS: 21 17:47:47 -105.890562 0.884297 BFGS: 22 17:47:47 -105.890572 0.886814 BFGS: 23 17:47:47 -105.890582 0.888202 BFGS: 24 17:47:48 -105.890622 0.891608 BFGS: 25 17:47:48 -105.890714 0.895507 BFGS: 26 17:47:48 -105.890968 0.900137 BFGS: 27 17:47:49 -105.891609 0.902073 BFGS: 28 17:47:49 -105.893248 1.030025 BFGS: 29 17:47:49 -105.897199 1.296694 BFGS: 30 17:47:49 -105.905650 1.489470 BFGS: 31 17:47:50 -105.917840 1.254003 BFGS: 32 17:47:50 -105.924189 0.676408 BFGS: 33 17:47:50 -105.926540 0.344358 BFGS: 34 17:47:50 -105.927897 0.035085 BFGS: 35 17:47:51 -105.927920 0.005863 BFGS: 36 17:47:51 -105.927922 0.000926 BFGS: 37 17:47:51 -105.927922 0.000077 BFGS: 38 17:47:52 -105.927922 0.000003 BFGS: 39 17:47:52 -105.927922 0.000000 BFGS: 40 17:47:52 -105.927922 0.000000 Minimization converged after 40 steps. Maximum force component: 2.8252992225349074e-09 eV/Angstrom Maximum stress component: 1.1083738824704143e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.04026450e-33 3.30078339e-34 1.84486658e-01] [0.00000000e+00 0.00000000e+00 6.84486658e-01] [0.00000000e+00 6.88652547e-34 8.15513342e-01] [0.00000000e+00 0.00000000e+00 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([[2.5528745345816777, -4.27720114251908e-18, -2.7606237636852114e-36], [-1.2764372672908388, 2.2108541996221094, -5.388513961237949e-36], [1.054291255078782e-36, -1.771088457617623e-35, 12.612670741608877]]) forces = [[-9.33509373e-31 4.54181366e-31 -2.71685288e-09] [ 4.40532513e-31 -1.81672546e-31 -2.71685288e-09] [ 5.87376684e-31 -4.36014111e-31 2.71685288e-09] [-4.40532513e-31 1.81672546e-31 2.71685288e-09] [-1.00693146e-30 5.81352148e-31 -5.41591536e-10] [ 8.60087287e-31 -3.27010583e-31 -5.41591536e-10] [ 1.67821910e-31 -2.90676074e-31 5.41591536e-10] [-1.19704222e-30 9.10633639e-31 5.41591536e-10] [-9.43998242e-32 1.63505292e-31 2.82529922e-09] [ 2.51732865e-31 -3.96774553e-45 2.82529922e-09] [ 1.25866432e-31 -2.18007056e-31 -2.82529922e-09] [-4.19554774e-31 1.45338037e-31 -2.82529922e-09]] stress = [-1.02261350e-09 -1.02261350e-09 -1.10837388e-09 1.23768843e-32 5.10414104e-33 -7.18209243e-25] energy per atom = -8.724435360691794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0