element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 15:55:53 -68.168622 1.269061 BFGS: 1 15:55:53 -68.233419 1.241792 BFGS: 2 15:55:53 -68.398508 1.162186 BFGS: 3 15:55:53 -68.545430 1.076845 BFGS: 4 15:55:54 -68.675025 0.986273 BFGS: 5 15:55:54 -68.788117 0.890963 BFGS: 6 15:55:54 -68.885503 0.791386 BFGS: 7 15:55:54 -68.967945 0.687977 BFGS: 8 15:55:54 -69.036157 0.581138 BFGS: 9 15:55:54 -69.090814 0.471249 BFGS: 10 15:55:54 -69.132556 0.358699 BFGS: 11 15:55:54 -69.162037 0.243968 BFGS: 12 15:55:54 -69.180044 0.193521 BFGS: 13 15:55:54 -69.187428 0.138200 BFGS: 14 15:55:54 -69.191213 0.083524 BFGS: 15 15:55:54 -69.194521 0.068217 BFGS: 16 15:55:54 -69.195052 0.067259 BFGS: 17 15:55:54 -69.195298 0.077794 BFGS: 18 15:55:55 -69.195787 0.090229 BFGS: 19 15:55:55 -69.196974 0.105776 BFGS: 20 15:55:55 -69.199423 0.116457 BFGS: 21 15:55:55 -69.202646 0.107387 BFGS: 22 15:55:55 -69.205451 0.083283 BFGS: 23 15:55:56 -69.207746 0.048536 BFGS: 24 15:55:56 -69.209069 0.037436 BFGS: 25 15:55:56 -69.209274 0.028130 BFGS: 26 15:55:56 -69.209465 0.011667 BFGS: 27 15:55:56 -69.209531 0.006116 BFGS: 28 15:55:56 -69.209552 0.001568 BFGS: 29 15:55:56 -69.209554 0.000288 BFGS: 30 15:55:56 -69.209554 0.000029 BFGS: 31 15:55:56 -69.209554 0.000004 BFGS: 32 15:55:56 -69.209554 0.000000 BFGS: 33 15:55:56 -69.209554 0.000000 BFGS: 34 15:55:56 -69.209554 0.000000 Minimization converged after 34 steps. Maximum force component: 4.34936351004204e-10 eV/Angstrom Maximum stress component: 5.845832853083441e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.91293599e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 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] [2.50131628e-01 2.50131628e-01 2.50111887e-01] [7.49868372e-01 7.49868372e-01 2.50111887e-01] [7.49868372e-01 2.50131628e-01 2.50111887e-01] [2.50131628e-01 7.49868372e-01 2.50111887e-01] [7.49868372e-01 2.50131628e-01 7.49888113e-01] [2.50131628e-01 7.49868372e-01 7.49888113e-01] [2.50131628e-01 2.50131628e-01 7.49888113e-01] [7.49868372e-01 7.49868372e-01 7.49888113e-01]] cellpar = Cell([[5.68995755597728, -6.821330073823383e-37, 9.006149611627775e-33], [2.807759656875471e-36, 5.689957555977279, 3.79636589891892e-17], [-1.520574055868199e-32, 4.007353891389768e-17, 5.680099378930712]]) 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] [ 1.26211445e-10 1.26211445e-10 -4.34936351e-10] [-1.26211445e-10 -1.26211445e-10 -4.34936351e-10] [-1.26211445e-10 1.26211445e-10 -4.34936351e-10] [ 1.26211445e-10 -1.26211445e-10 -4.34936351e-10] [-1.26211445e-10 1.26211445e-10 4.34936351e-10] [ 1.26211445e-10 -1.26211445e-10 4.34936351e-10] [ 1.26211445e-10 1.26211445e-10 4.34936351e-10] [-1.26211445e-10 -1.26211445e-10 4.34936351e-10]] stress = [-5.84583285e-11 -5.84583285e-11 -4.94081453e-11 -1.84303829e-26 2.86033409e-34 4.87370589e-50] energy per atom = -4.325597136280229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0