element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:42:35 -66.510072 7.1576 BFGS: 1 16:42:35 -67.562195 6.8718 BFGS: 2 16:42:35 -68.571954 6.5928 BFGS: 3 16:42:35 -69.540357 6.3204 BFGS: 4 16:42:35 -70.468392 6.0545 BFGS: 5 16:42:35 -71.357027 5.7950 BFGS: 6 16:42:35 -72.207211 5.5418 BFGS: 7 16:42:35 -73.019872 5.2947 BFGS: 8 16:42:35 -73.795921 5.0536 BFGS: 9 16:42:35 -74.536247 4.8184 BFGS: 10 16:42:35 -75.241724 4.5889 BFGS: 11 16:42:35 -75.913207 4.3651 BFGS: 12 16:42:35 -76.551531 4.1468 BFGS: 13 16:42:35 -77.157517 3.9339 BFGS: 14 16:42:35 -77.731967 3.7263 BFGS: 15 16:42:35 -78.275667 3.5239 BFGS: 16 16:42:35 -78.789386 3.3265 BFGS: 17 16:42:35 -79.273879 3.1342 BFGS: 18 16:42:35 -79.729882 2.9467 BFGS: 19 16:42:35 -80.158118 2.7639 BFGS: 20 16:42:35 -80.559294 2.5859 BFGS: 21 16:42:35 -80.934102 2.4123 BFGS: 22 16:42:35 -81.283221 2.2433 BFGS: 23 16:42:35 -81.607313 2.0786 BFGS: 24 16:42:36 -81.907028 1.9183 BFGS: 25 16:42:36 -82.183001 1.7621 BFGS: 26 16:42:36 -82.435856 1.6100 BFGS: 27 16:42:36 -82.666200 1.4619 BFGS: 28 16:42:36 -82.874630 1.3178 BFGS: 29 16:42:36 -83.061729 1.1775 BFGS: 30 16:42:36 -83.228069 1.0410 BFGS: 31 16:42:36 -83.374207 0.9081 BFGS: 32 16:42:36 -83.500690 0.7789 BFGS: 33 16:42:36 -83.608054 0.6532 BFGS: 34 16:42:36 -83.696822 0.5309 BFGS: 35 16:42:36 -83.767506 0.4121 BFGS: 36 16:42:36 -83.820607 0.2965 BFGS: 37 16:42:36 -83.856615 0.1841 BFGS: 38 16:42:36 -83.876009 0.0750 BFGS: 39 16:42:36 -83.879950 0.0018 BFGS: 40 16:42:36 -83.879953 0.0000 BFGS: 41 16:42:36 -83.879953 0.0000 Minimization converged after 41 steps. Maximum force component: 1.7770936626796197e-31 eV/Angstrom Maximum stress component: 5.075581156443366e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.406561235578247, 9.677267018999637e-33, -2.614491667602827e-33], [-1.153384548818563e-32, 5.406561235578247, -5.09872704582685e-19], [1.781983536313033e-32, -5.09872704582689e-19, 5.406561235578247]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.77709366e-31 -8.88546831e-32 -8.88546831e-32] [-5.85723811e-64 1.67591101e-50 -1.77709366e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.88546831e-32 8.88546831e-32 -8.37955507e-51] [-2.92861905e-64 8.37955507e-51 -8.88546831e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.92861905e-64 -8.37955507e-51 8.88546831e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.07558116e-10 -5.07558116e-10 -5.07558116e-10 1.07769790e-25 9.63342431e-58 -1.61254524e-58] energy per atom = -5.2424970452136215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0