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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 17:48:00 -42.651278 1.414097 BFGS: 1 17:48:01 -42.738736 1.339860 BFGS: 2 17:48:01 -42.929509 1.188087 BFGS: 3 17:48:01 -43.088415 1.129483 BFGS: 4 17:48:01 -43.220956 1.064308 BFGS: 5 17:48:01 -43.329321 0.994513 BFGS: 6 17:48:01 -43.421015 0.919626 BFGS: 7 17:48:01 -43.500807 0.839186 BFGS: 8 17:48:01 -43.570986 0.752809 BFGS: 9 17:48:01 -43.632047 0.660259 BFGS: 10 17:48:01 -43.683371 0.561560 BFGS: 11 17:48:01 -43.723843 0.457227 BFGS: 12 17:48:01 -43.752500 0.348921 BFGS: 13 17:48:01 -43.769501 0.291347 BFGS: 14 17:48:01 -43.778115 0.240471 BFGS: 15 17:48:01 -43.792981 0.237897 BFGS: 16 17:48:01 -43.801489 0.252003 BFGS: 17 17:48:01 -43.813789 0.255857 BFGS: 18 17:48:01 -43.825790 0.227200 BFGS: 19 17:48:01 -43.834449 0.174512 BFGS: 20 17:48:01 -43.840023 0.153141 BFGS: 21 17:48:01 -43.846482 0.171311 BFGS: 22 17:48:01 -43.855479 0.196750 BFGS: 23 17:48:01 -43.865283 0.167503 BFGS: 24 17:48:01 -43.872818 0.072523 BFGS: 25 17:48:01 -43.874174 0.018159 BFGS: 26 17:48:01 -43.874334 0.002473 BFGS: 27 17:48:01 -43.874339 0.000315 BFGS: 28 17:48:01 -43.874339 0.000026 BFGS: 29 17:48:01 -43.874339 0.000001 BFGS: 30 17:48:02 -43.874339 0.000000 BFGS: 31 17:48:02 -43.874339 0.000000 BFGS: 32 17:48:02 -43.874339 0.000000 Minimization converged after 32 steps. Maximum force component: 4.232942863412192e-09 eV/Angstrom Maximum stress component: 1.2631469350331564e-10 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] [9.21717989e-01 7.19992925e-01 0.00000000e+00] [7.82820111e-02 2.80007075e-01 0.00000000e+00] [2.80007075e-01 9.21717989e-01 0.00000000e+00] [7.19992925e-01 7.82820111e-02 1.12949359e-34] [4.21717989e-01 2.19992925e-01 5.00000000e-01] [5.78282011e-01 7.80007075e-01 5.00000000e-01] [7.80007075e-01 4.21717989e-01 5.00000000e-01] [2.19992925e-01 5.78282011e-01 5.00000000e-01]] cellpar = Cell([[6.527677193271746, 3.050847310283176e-18, -1.4173445579876247e-31], [-3.050847310283176e-18, 6.527677193271747, -9.354548676953276e-18], [-5.669657953254277e-32, -4.098670905583764e-18, 2.5576904058052397]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.08728629e-09 -4.23294286e-09 6.06602672e-27] [ 1.08728629e-09 4.23294286e-09 -6.06605825e-27] [ 4.23294286e-09 -1.08728629e-09 1.55814576e-27] [-4.23294286e-09 1.08728629e-09 -1.55811423e-27] [-1.08728629e-09 -4.23294286e-09 6.06604248e-27] [ 1.08728629e-09 4.23294286e-09 -6.06607401e-27] [ 4.23294286e-09 -1.08728629e-09 1.55814576e-27] [-4.23294286e-09 1.08728629e-09 -1.55811423e-27]] stress = [-1.26314694e-10 -1.26314694e-10 1.99622626e-12 2.80474960e-26 6.45984157e-34 -4.72801386e-45] energy per atom = -4.387433908055387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0