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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 -33.080522 14.3753 BFGS: 1 15:22:17 -34.472460 5.5480 BFGS: 2 15:22:17 -34.265643 2.8757 BFGS: 3 15:22:17 -34.339770 4.2875 BFGS: 4 15:22:17 -34.192061 14.9751 BFGS: 5 15:22:17 -34.413401 5.6423 BFGS: 6 15:22:17 -34.483913 3.3256 BFGS: 7 15:22:17 -34.418809 10.3584 BFGS: 8 15:22:17 -34.494671 0.5402 BFGS: 9 15:22:17 -34.495393 0.1833 BFGS: 10 15:22:17 -34.496758 0.6830 BFGS: 11 15:22:17 -34.500311 1.8117 BFGS: 12 15:22:17 -34.506473 2.9327 BFGS: 13 15:22:17 -34.513160 3.7039 BFGS: 14 15:22:17 -34.520319 4.3147 BFGS: 15 15:22:17 -34.527796 4.8425 BFGS: 16 15:22:17 -34.535479 5.3201 BFGS: 17 15:22:17 -34.543300 5.7607 BFGS: 18 15:22:17 -34.551206 6.1692 BFGS: 19 15:22:17 -34.559147 6.5471 BFGS: 20 15:22:18 -34.567068 6.8945 BFGS: 21 15:22:18 -34.574906 7.2098 BFGS: 22 15:22:18 -34.582597 7.4901 BFGS: 23 15:22:18 -34.590072 7.7310 BFGS: 24 15:22:18 -34.597272 7.9254 BFGS: 25 15:22:18 -34.604156 8.0623 BFGS: 26 15:22:18 -34.610725 8.1236 BFGS: 27 15:22:18 -34.617075 8.0785 BFGS: 28 15:22:18 -34.623482 7.8698 BFGS: 29 15:22:18 -34.630580 7.3783 BFGS: 30 15:22:18 -34.639742 6.3057 BFGS: 31 15:22:18 -34.654077 3.4071 BFGS: 32 15:22:18 -34.663015 1.1259 BFGS: 33 15:22:18 -34.666241 0.0261 BFGS: 34 15:22:18 -34.666424 0.0582 BFGS: 35 15:22:18 -34.666434 0.0119 BFGS: 36 15:22:18 -34.666434 0.0011 BFGS: 37 15:22:18 -34.666434 0.0000 BFGS: 38 15:22:18 -34.666434 0.0000 BFGS: 39 15:22:18 -34.666434 0.0000 BFGS: 40 15:22:18 -34.666434 0.0000 Minimization converged after 40 steps. Maximum force component: 1.4795797851833519e-30 eV/Angstrom Maximum stress component: 9.274371404000259e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.62901574e-33 2.50000000e-01] [1.23570025e-33 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([[2.5007869370309743, 1.0113243255823358e-17, 8.370758855191173e-30], [-1.2503934685154872, 2.165745016921097, 1.6741518050624247e-29], [2.4085159701523222e-29, 6.952779026402966e-29, 6.318744033005229]]) forces = [[-3.28795508e-31 -5.69490525e-31 -6.60336450e-60] [ 6.57591016e-31 5.69490525e-31 7.70392523e-60] [ 1.23298315e-30 -4.27117894e-31 1.29807556e-32] [-1.47957979e-30 8.54235787e-31 -1.29807556e-32]] stress = [-9.27437140e-11 -9.27437140e-11 1.23083266e-12 -2.37485316e-35 7.61768869e-36 1.36383716e-26] energy per atom = -8.558372400496443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0