element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 17:33:27 -111.885023 2.190598 BFGS: 1 17:33:27 -112.528242 1.940955 BFGS: 2 17:33:27 -113.002990 1.825900 BFGS: 3 17:33:27 -113.357822 1.697945 BFGS: 4 17:33:27 -113.600311 1.578209 BFGS: 5 17:33:27 -113.794667 1.463761 BFGS: 6 17:33:27 -113.967857 1.353037 BFGS: 7 17:33:28 -114.130453 1.245291 BFGS: 8 17:33:28 -114.286285 1.140154 BFGS: 9 17:33:28 -114.436339 1.037370 BFGS: 10 17:33:29 -114.580335 0.936926 BFGS: 11 17:33:29 -114.717379 0.864338 BFGS: 12 17:33:29 -114.846325 0.830112 BFGS: 13 17:33:30 -114.965885 0.780015 BFGS: 14 17:33:30 -115.074826 0.716654 BFGS: 15 17:33:30 -115.172003 0.642206 BFGS: 16 17:33:30 -115.256406 0.558446 BFGS: 17 17:33:31 -115.327174 0.466785 BFGS: 18 17:33:31 -115.383590 0.368276 BFGS: 19 17:33:31 -115.425057 0.263519 BFGS: 20 17:33:31 -115.451047 0.152330 BFGS: 21 17:33:31 -115.460945 0.032064 BFGS: 22 17:33:32 -115.461071 0.017081 BFGS: 23 17:33:32 -115.461130 0.006925 BFGS: 24 17:33:32 -115.461164 0.001822 BFGS: 25 17:33:32 -115.461167 0.000594 BFGS: 26 17:33:32 -115.461167 0.000077 BFGS: 27 17:33:33 -115.461167 0.000003 BFGS: 28 17:33:33 -115.461167 0.000000 BFGS: 29 17:33:33 -115.461167 0.000000 BFGS: 30 17:33:33 -115.461167 0.000000 Minimization converged after 30 steps. Maximum force component: 3.565930217774849e-09 eV/Angstrom Maximum stress component: 1.889165808706407e-11 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', 'C', 'C', 'C', 'C'] basis = [[0.25306736 0.25306736 0.25306736] [0.74693264 0.74693264 0.25306736] [0.74693264 0.25306736 0.74693264] [0.25306736 0.74693264 0.74693264] [0.25306736 0.25306736 0.74693264] [0.74693264 0.74693264 0.74693264] [0.25306736 0.74693264 0.25306736] [0.74693264 0.25306736 0.25306736] [0.5 0.1468138 0.1468138 ] [0.5 0.8531862 0.1468138 ] [0.5 0.1468138 0.8531862 ] [0.5 0.8531862 0.8531862 ] [0.1468138 0.5 0.1468138 ] [0.1468138 0.5 0.8531862 ] [0.8531862 0.5 0.1468138 ] [0.8531862 0.5 0.8531862 ] [0.1468138 0.1468138 0.5 ] [0.8531862 0.1468138 0.5 ] [0.1468138 0.8531862 0.5 ] [0.8531862 0.8531862 0.5 ]] cellpar = Cell([[5.480383482750773, 2.346382448741598e-32, -6.903662646163547e-34], [3.599106761506543e-32, 5.480383482750773, -6.543240929284443e-18], [2.0056227426204125e-33, -6.543240929284436e-18, 5.480383482750773]]) forces = [[ 9.92295135e-12 9.92295135e-12 9.92295135e-12] [-9.92295135e-12 -9.92295135e-12 9.92295135e-12] [-9.92295135e-12 9.92295135e-12 -9.92295135e-12] [ 9.92295135e-12 -9.92295135e-12 -9.92295135e-12] [ 9.92295135e-12 9.92295135e-12 -9.92295135e-12] [-9.92295135e-12 -9.92295135e-12 -9.92295135e-12] [ 9.92295135e-12 -9.92295135e-12 9.92295135e-12] [-9.92295135e-12 9.92295135e-12 9.92295135e-12] [-2.47233696e-41 -3.56593022e-09 -3.56593022e-09] [ 2.21133658e-41 3.56593022e-09 -3.56593022e-09] [-2.21133658e-41 -3.56593022e-09 3.56593022e-09] [ 2.47233696e-41 3.56593022e-09 3.56593022e-09] [-3.56593022e-09 4.25750144e-27 -3.56593022e-09] [-3.56593022e-09 -4.25750144e-27 3.56593022e-09] [ 3.56593022e-09 4.25750144e-27 -3.56593022e-09] [ 3.56593022e-09 -4.25750144e-27 3.56593022e-09] [-3.56593022e-09 -3.56593022e-09 4.25750144e-27] [ 3.56593022e-09 -3.56593022e-09 4.25750144e-27] [-3.56593022e-09 3.56593022e-09 -4.25741137e-27] [ 3.56593022e-09 3.56593022e-09 -4.25750144e-27]] stress = [1.88916581e-11 1.88916581e-11 1.88916581e-11 7.04091192e-29 6.83986156e-35 3.24360773e-53] energy per atom = -5.773058350289119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0