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 10:52:11 -33.080522 14.375311 BFGS: 1 10:52:11 -34.472460 5.548046 BFGS: 2 10:52:11 -34.265643 2.875651 BFGS: 3 10:52:12 -34.339770 4.287533 BFGS: 4 10:52:12 -34.192061 14.975109 BFGS: 5 10:52:12 -34.413401 5.642286 BFGS: 6 10:52:13 -34.483913 3.325625 BFGS: 7 10:52:13 -34.418809 10.358403 BFGS: 8 10:52:13 -34.494671 0.540230 BFGS: 9 10:52:14 -34.495393 0.183305 BFGS: 10 10:52:14 -34.496758 0.682963 BFGS: 11 10:52:14 -34.500311 1.811738 BFGS: 12 10:52:14 -34.506473 2.932687 BFGS: 13 10:52:15 -34.513160 3.703929 BFGS: 14 10:52:15 -34.520319 4.314689 BFGS: 15 10:52:15 -34.527796 4.842468 BFGS: 16 10:52:16 -34.535479 5.320135 BFGS: 17 10:52:16 -34.543300 5.760719 BFGS: 18 10:52:16 -34.551206 6.169174 BFGS: 19 10:52:17 -34.559147 6.547137 BFGS: 20 10:52:17 -34.567068 6.894480 BFGS: 21 10:52:17 -34.574906 7.209750 BFGS: 22 10:52:18 -34.582597 7.490125 BFGS: 23 10:52:18 -34.590072 7.731047 BFGS: 24 10:52:18 -34.597272 7.925448 BFGS: 25 10:52:19 -34.604156 8.062267 BFGS: 26 10:52:19 -34.610725 8.123560 BFGS: 27 10:52:19 -34.617075 8.078497 BFGS: 28 10:52:20 -34.623482 7.869754 BFGS: 29 10:52:20 -34.630580 7.378340 BFGS: 30 10:52:21 -34.639742 6.305715 BFGS: 31 10:52:21 -34.654077 3.407054 BFGS: 32 10:52:21 -34.663015 1.125877 BFGS: 33 10:52:22 -34.666241 0.026054 BFGS: 34 10:52:22 -34.666424 0.058221 BFGS: 35 10:52:23 -34.666434 0.011949 BFGS: 36 10:52:23 -34.666434 0.001132 BFGS: 37 10:52:23 -34.666434 0.000031 BFGS: 38 10:52:24 -34.666434 0.000001 BFGS: 39 10:52:24 -34.666434 0.000000 BFGS: 40 10:52:25 -34.666434 0.000000 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