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_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 12:51:12 -45.046206 1.960796 BFGS: 1 12:51:12 -45.273408 1.735982 BFGS: 2 12:51:12 -45.539027 1.318206 BFGS: 3 12:51:13 -45.671315 0.913990 BFGS: 4 12:51:13 -45.745486 0.625794 BFGS: 5 12:51:13 -45.821435 0.767567 BFGS: 6 12:51:13 -45.905663 0.790744 BFGS: 7 12:51:13 -45.990984 0.715003 BFGS: 8 12:51:14 -46.066281 0.543983 BFGS: 9 12:51:14 -46.116399 0.262425 BFGS: 10 12:51:14 -46.126210 0.189422 BFGS: 11 12:51:14 -46.128957 0.179307 BFGS: 12 12:51:14 -46.131945 0.162024 BFGS: 13 12:51:14 -46.135606 0.163785 BFGS: 14 12:51:15 -46.143965 0.189534 BFGS: 15 12:51:15 -46.153492 0.145888 BFGS: 16 12:51:15 -46.159571 0.151932 BFGS: 17 12:51:15 -46.161449 0.162805 BFGS: 18 12:51:15 -46.162890 0.166576 BFGS: 19 12:51:16 -46.165257 0.161400 BFGS: 20 12:51:16 -46.169738 0.135396 BFGS: 21 12:51:16 -46.174300 0.121251 BFGS: 22 12:51:16 -46.178132 0.091293 BFGS: 23 12:51:17 -46.180768 0.045923 BFGS: 24 12:51:17 -46.181489 0.004824 BFGS: 25 12:51:17 -46.181501 0.001255 BFGS: 26 12:51:17 -46.181503 0.000079 BFGS: 27 12:51:17 -46.181503 0.000008 BFGS: 28 12:51:18 -46.181503 0.000000 BFGS: 29 12:51:18 -46.181503 0.000000 BFGS: 30 12:51:18 -46.181503 0.000000 Minimization converged after 30 steps. Maximum force component: 2.1924179842415934e-09 eV/Angstrom Maximum stress component: 1.9159818495380739e-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] [9.28800512e-01 7.15505757e-01 1.05563936e-33] [7.11994883e-02 2.84494243e-01 3.69473776e-33] [2.84494243e-01 9.28800512e-01 4.22255745e-33] [7.15505757e-01 7.11994883e-02 3.29887300e-33] [4.28800512e-01 2.15505757e-01 5.00000000e-01] [5.71199488e-01 7.84494243e-01 5.00000000e-01] [7.84494243e-01 4.28800512e-01 5.00000000e-01] [2.15505757e-01 5.71199488e-01 5.00000000e-01]] cellpar = Cell([[6.36327707838001, 2.19478367274415e-18, -1.6900291082987851e-31], [-2.19478367274415e-18, 6.363277078380015, 3.797073480110275e-17], [1.8984238664862467e-33, 1.5686087243046437e-17, 2.9190725772573263]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.01286175e-10 -2.19241798e-09 -1.30825415e-26] [ 7.01286175e-10 2.19241798e-09 1.30825415e-26] [ 2.19241798e-09 -7.01286175e-10 -4.18469148e-27] [-2.19241798e-09 7.01286175e-10 4.18469148e-27] [-7.01286175e-10 -2.19241798e-09 -1.30825415e-26] [ 7.01286175e-10 2.19241798e-09 1.30825325e-26] [ 2.19241798e-09 -7.01286175e-10 -4.18469148e-27] [-2.19241798e-09 7.01286175e-10 4.18469148e-27]] stress = [-1.91598185e-10 -1.91598185e-10 -4.31378608e-11 2.07043494e-26 1.18702363e-43 -7.02696046e-45] energy per atom = -4.6181502673653405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0