element(s): ['C', 'Fe'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7467', '0.42063527', '0.92282991', '0.71989371'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.92282991 0.71989371 0. ]] spacegroup = 87 cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]] ========================================= Step Time Energy fmax BFGS: 0 09:22:32 -36.181933 2.9166 BFGS: 1 09:22:32 -38.031728 1.6185 BFGS: 2 09:22:32 -38.107722 1.6796 BFGS: 3 09:22:32 -38.264167 1.8250 BFGS: 4 09:22:32 -38.422289 1.9918 BFGS: 5 09:22:32 -38.583016 2.1740 BFGS: 6 09:22:32 -38.748329 2.3591 BFGS: 7 09:22:32 -38.919283 2.5414 BFGS: 8 09:22:32 -39.097401 2.7177 BFGS: 9 09:22:32 -39.284986 2.8847 BFGS: 10 09:22:32 -39.485141 3.0393 BFGS: 11 09:22:32 -39.701839 3.1789 BFGS: 12 09:22:32 -39.940255 3.3023 BFGS: 13 09:22:32 -40.207240 3.4067 BFGS: 14 09:22:32 -40.511552 3.4877 BFGS: 15 09:22:32 -40.863543 3.5386 BFGS: 16 09:22:32 -41.271897 3.5405 BFGS: 17 09:22:32 -41.729045 3.4626 BFGS: 18 09:22:32 -42.202801 3.2731 BFGS: 19 09:22:32 -42.631160 2.9511 BFGS: 20 09:22:32 -42.962083 2.5008 BFGS: 21 09:22:32 -43.178134 1.9535 BFGS: 22 09:22:32 -43.298076 1.3512 BFGS: 23 09:22:32 -43.355526 0.7292 BFGS: 24 09:22:32 -43.378376 0.4378 BFGS: 25 09:22:32 -43.383754 0.2423 BFGS: 26 09:22:32 -43.385889 0.0618 BFGS: 27 09:22:32 -43.386149 0.0637 BFGS: 28 09:22:32 -43.386389 0.0301 BFGS: 29 09:22:32 -43.386413 0.0092 BFGS: 30 09:22:32 -43.386415 0.0006 BFGS: 31 09:22:32 -43.386415 0.0000 BFGS: 32 09:22:32 -43.386415 0.0000 BFGS: 33 09:22:32 -43.386415 0.0000 BFGS: 34 09:22:32 -43.386415 0.0000 Minimization converged after 34 steps. Maximum force component: 6.591390088090973e-10 eV/Angstrom Maximum stress component: 6.691351591191039e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.05906904e-01 7.12220438e-01 0.00000000e+00] [9.40930963e-02 2.87779562e-01 7.67971681e-34] [2.87779562e-01 9.05906904e-01 1.84313203e-33] [7.12220438e-01 9.40930963e-02 1.53594336e-34] [4.05906904e-01 2.12220438e-01 5.00000000e-01] [5.94093096e-01 7.87779562e-01 5.00000000e-01] [7.87779562e-01 4.05906904e-01 5.00000000e-01] [2.12220438e-01 5.94093096e-01 5.00000000e-01]] cellpar = Cell([[6.345731735417177, -2.481855387596284e-19, 4.709791377770426e-32], [2.4818553875962734e-19, 6.34573173541718, 5.80328954682594e-18], [9.809457274103527e-32, 2.555024040559089e-18, 2.507813755693322]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.15095224e-10 -6.59139009e-10 -6.02856690e-28] [ 1.15095224e-10 6.59139009e-10 6.02763956e-28] [ 6.59139009e-10 -1.15095224e-10 -1.05210354e-28] [-6.59139009e-10 1.15095224e-10 1.05248993e-28] [-1.15095224e-10 -6.59139009e-10 -6.02825779e-28] [ 1.15095224e-10 6.59139009e-10 6.02763956e-28] [ 6.59139009e-10 -1.15095224e-10 -1.05194898e-28] [-6.59139009e-10 1.15095224e-10 1.05241265e-28]] stress = [-6.69135159e-11 -6.69135159e-11 -5.58614470e-12 -8.26531267e-28 2.58323425e-42 -4.41575229e-46] energy per atom = -4.338641457616261 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0