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 14:57:44 -66.510072 7.157649 BFGS: 1 14:57:44 -67.562195 6.871807 BFGS: 2 14:57:44 -68.571954 6.592761 BFGS: 3 14:57:44 -69.540357 6.320372 BFGS: 4 14:57:44 -70.468392 6.054504 BFGS: 5 14:57:44 -71.357027 5.795022 BFGS: 6 14:57:44 -72.207211 5.541797 BFGS: 7 14:57:44 -73.019872 5.294699 BFGS: 8 14:57:44 -73.795921 5.053603 BFGS: 9 14:57:44 -74.536247 4.818385 BFGS: 10 14:57:44 -75.241724 4.588924 BFGS: 11 14:57:44 -75.913207 4.365101 BFGS: 12 14:57:44 -76.551531 4.146799 BFGS: 13 14:57:44 -77.157517 3.933903 BFGS: 14 14:57:44 -77.731967 3.726302 BFGS: 15 14:57:44 -78.275667 3.523886 BFGS: 16 14:57:44 -78.789386 3.326545 BFGS: 17 14:57:44 -79.273879 3.134174 BFGS: 18 14:57:44 -79.729882 2.946670 BFGS: 19 14:57:44 -80.158118 2.763930 BFGS: 20 14:57:44 -80.559294 2.585854 BFGS: 21 14:57:44 -80.934102 2.412344 BFGS: 22 14:57:44 -81.283221 2.243305 BFGS: 23 14:57:44 -81.607313 2.078642 BFGS: 24 14:57:44 -81.907028 1.918262 BFGS: 25 14:57:44 -82.183001 1.762075 BFGS: 26 14:57:45 -82.435856 1.609992 BFGS: 27 14:57:45 -82.666200 1.461926 BFGS: 28 14:57:45 -82.874630 1.317790 BFGS: 29 14:57:45 -83.061729 1.177501 BFGS: 30 14:57:45 -83.228069 1.040978 BFGS: 31 14:57:45 -83.374207 0.908138 BFGS: 32 14:57:45 -83.500690 0.778904 BFGS: 33 14:57:45 -83.608054 0.653197 BFGS: 34 14:57:45 -83.696822 0.530942 BFGS: 35 14:57:45 -83.767506 0.412064 BFGS: 36 14:57:45 -83.820607 0.296490 BFGS: 37 14:57:45 -83.856615 0.184149 BFGS: 38 14:57:45 -83.876009 0.074969 BFGS: 39 14:57:45 -83.879950 0.001795 BFGS: 40 14:57:45 -83.879953 0.000018 BFGS: 41 14:57:45 -83.879953 0.000000 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