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: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 21:07:57 -66.510072 7.157649 BFGS: 1 21:07:57 -67.562195 6.871808 BFGS: 2 21:07:57 -68.571954 6.592762 BFGS: 3 21:07:57 -69.540357 6.320373 BFGS: 4 21:07:57 -70.468392 6.054504 BFGS: 5 21:07:57 -71.357027 5.795022 BFGS: 6 21:07:57 -72.207211 5.541797 BFGS: 7 21:07:57 -73.019872 5.294699 BFGS: 8 21:07:57 -73.795921 5.053603 BFGS: 9 21:07:57 -74.536247 4.818385 BFGS: 10 21:07:57 -75.241724 4.588924 BFGS: 11 21:07:57 -75.913207 4.365101 BFGS: 12 21:07:57 -76.551531 4.146799 BFGS: 13 21:07:57 -77.157517 3.933904 BFGS: 14 21:07:57 -77.731967 3.726303 BFGS: 15 21:07:57 -78.275667 3.523886 BFGS: 16 21:07:57 -78.789386 3.326545 BFGS: 17 21:07:57 -79.273879 3.134174 BFGS: 18 21:07:57 -79.729882 2.946670 BFGS: 19 21:07:58 -80.158118 2.763930 BFGS: 20 21:07:58 -80.559294 2.585854 BFGS: 21 21:07:58 -80.934102 2.412345 BFGS: 22 21:07:58 -81.283221 2.243305 BFGS: 23 21:07:58 -81.607313 2.078642 BFGS: 24 21:07:58 -81.907028 1.918263 BFGS: 25 21:07:58 -82.183001 1.762076 BFGS: 26 21:07:58 -82.435856 1.609992 BFGS: 27 21:07:58 -82.666200 1.461926 BFGS: 28 21:07:58 -82.874630 1.317790 BFGS: 29 21:07:58 -83.061729 1.177502 BFGS: 30 21:07:58 -83.228069 1.040978 BFGS: 31 21:07:58 -83.374207 0.908138 BFGS: 32 21:07:58 -83.500690 0.778904 BFGS: 33 21:07:58 -83.608054 0.653197 BFGS: 34 21:07:58 -83.696822 0.530942 BFGS: 35 21:07:58 -83.767506 0.412064 BFGS: 36 21:07:58 -83.820607 0.296490 BFGS: 37 21:07:58 -83.856615 0.184149 BFGS: 38 21:07:58 -83.876009 0.074969 BFGS: 39 21:07:58 -83.879950 0.001795 BFGS: 40 21:07:58 -83.879953 0.000018 BFGS: 41 21:07:58 -83.879953 0.000000 Minimization converged after 41 steps. Maximum force component: 4.7759392184514545e-31 eV/Angstrom Maximum stress component: 5.075581110962626e-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([[5.406561235578219, -2.064256616907431e-33, 9.566562095872936e-33], [8.271183164393594e-33, 5.406561235578219, 1.6515658959876506e-17], [-1.0570619749038778e-32, 1.6515658959876506e-17, 5.406561235578219]]) forces = [[ 6.38643035e-32 1.61049113e-31 -1.33282025e-31] [-8.05245566e-32 9.99615185e-32 5.55341770e-32] [-2.33243543e-31 1.33282025e-31 1.99923037e-31] [-8.88546831e-32 -3.66525568e-31 2.19359999e-31] [-2.88777720e-31 4.77593922e-31 4.27613163e-31] [ 5.55341770e-33 -2.44350379e-31 -4.44273416e-32] [ 2.22136708e-32 -8.88546831e-32 -4.66487086e-31] [ 1.77709366e-31 1.44388860e-31 -8.88546831e-32] [-2.52680505e-31 1.63825822e-31 9.99615185e-32] [-3.22098226e-31 -7.77478477e-32 1.99923037e-31] [-4.44273416e-32 1.55495695e-31 -8.88546831e-32] [ 1.66602531e-32 3.55418733e-31 1.55495695e-31] [ 3.33205062e-32 6.94177212e-32 -8.60779743e-32] [-4.44273416e-32 -2.99884556e-31 -2.77670885e-31] [ 1.99923037e-31 2.22136708e-31 1.97146328e-31] [ 1.55495695e-31 2.22136708e-32 -1.55495695e-31]] stress = [-5.07558111e-10 -5.07558111e-10 -5.07558111e-10 3.14537342e-26 7.54726008e-59 1.12870680e-58] energy per atom = -5.242497045213618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0