element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 13:55:55 -64.151461 1.7267 BFGS: 1 13:55:55 -64.278078 1.6951 BFGS: 2 13:55:55 -64.527418 1.6289 BFGS: 3 13:55:55 -64.766582 1.5594 BFGS: 4 13:55:55 -64.995087 1.4868 BFGS: 5 13:55:55 -65.212440 1.4107 BFGS: 6 13:55:55 -65.418127 1.3312 BFGS: 7 13:55:55 -65.611619 1.2481 BFGS: 8 13:55:55 -65.792372 1.1613 BFGS: 9 13:55:55 -65.959821 1.0707 BFGS: 10 13:55:55 -66.113386 0.9762 BFGS: 11 13:55:55 -66.252466 0.8776 BFGS: 12 13:55:55 -66.376442 0.7748 BFGS: 13 13:55:55 -66.484676 0.6676 BFGS: 14 13:55:55 -66.576508 0.5560 BFGS: 15 13:55:55 -66.651259 0.4399 BFGS: 16 13:55:55 -66.708227 0.3189 BFGS: 17 13:55:55 -66.746690 0.1931 BFGS: 18 13:55:55 -66.765900 0.0622 BFGS: 19 13:55:55 -66.768060 0.0018 BFGS: 20 13:55:55 -66.768062 0.0000 BFGS: 21 13:55:55 -66.768062 0.0000 Minimization converged after 21 steps. Maximum force component: 4.124480348725851e-31 eV/Angstrom Maximum stress component: 3.4012787584954426e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.71488371e-35] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.20598957e-68 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.79136550e-67 2.68595349e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.736301702976214, 2.0083464217834725e-32, -9.940264861031644e-34], [-3.825759832229651e-33, 5.736301702976214, 4.639773862288801e-18], [1.562789282156794e-33, 4.6397738622888015e-18, 5.736301702976214]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62033157e-31 1.76763444e-31 -3.07494740e-32] [ 1.39937726e-31 -2.99024825e-31 -3.47634772e-31] [ 1.75290415e-31 2.12116132e-31 2.56306993e-31] [ 8.24896070e-32 -2.29792477e-31 2.76929395e-31] [-1.47302870e-31 1.59087099e-31 4.12448035e-31] [-1.72988807e-31 -3.94771691e-31 1.82655558e-31] [-9.72198939e-32 -3.91825633e-31 -2.45259278e-31] [-9.57468652e-32 1.64979214e-31 2.36421106e-31]] stress = [ 3.40127876e-10 3.40127876e-10 3.40127876e-10 -7.80026477e-28 2.49726845e-34 -3.67813031e-51] energy per atom = -4.173003863875737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0