element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 00:21:40 -151.739547 0.921518 BFGS: 1 00:21:40 -151.950906 0.919955 BFGS: 2 00:21:40 -152.898466 0.910127 BFGS: 3 00:21:40 -154.040836 0.904578 BFGS: 4 00:21:40 -155.033315 0.850586 BFGS: 5 00:21:40 -155.612694 0.813874 BFGS: 6 00:21:40 -156.011130 0.768478 BFGS: 7 00:21:40 -156.308535 0.714976 BFGS: 8 00:21:40 -156.543301 0.616866 BFGS: 9 00:21:40 -156.722788 0.519135 BFGS: 10 00:21:40 -156.884267 0.494037 BFGS: 11 00:21:41 -157.026839 0.586701 BFGS: 12 00:21:41 -157.211657 0.655348 BFGS: 13 00:21:41 -157.508952 0.674580 BFGS: 14 00:21:41 -157.884705 0.663625 BFGS: 15 00:21:41 -158.268300 0.604264 BFGS: 16 00:21:41 -158.608104 0.479335 BFGS: 17 00:21:41 -158.877409 0.356198 BFGS: 18 00:21:41 -159.059587 0.259351 BFGS: 19 00:21:41 -159.136539 0.255679 BFGS: 20 00:21:41 -159.163191 0.268239 BFGS: 21 00:21:41 -159.203664 0.272335 BFGS: 22 00:21:41 -159.256504 0.267571 BFGS: 23 00:21:41 -159.294676 0.251001 BFGS: 24 00:21:41 -159.328832 0.262548 BFGS: 25 00:21:41 -159.357816 0.298915 BFGS: 26 00:21:41 -159.385264 0.317488 BFGS: 27 00:21:41 -159.416756 0.347341 BFGS: 28 00:21:41 -159.450765 0.392628 BFGS: 29 00:21:41 -159.506224 0.438207 BFGS: 30 00:21:41 -159.580289 0.496547 BFGS: 31 00:21:41 -159.630967 0.553043 BFGS: 32 00:21:41 -159.688864 0.573805 BFGS: 33 00:21:41 -159.768283 0.551802 BFGS: 34 00:21:41 -159.853659 0.486166 BFGS: 35 00:21:41 -159.931317 0.372189 BFGS: 36 00:21:41 -159.982562 0.238976 BFGS: 37 00:21:41 -160.025085 0.261574 BFGS: 38 00:21:41 -160.075600 0.164200 BFGS: 39 00:21:41 -160.084777 0.086820 BFGS: 40 00:21:41 -160.089331 0.060140 BFGS: 41 00:21:41 -160.095689 0.054655 BFGS: 42 00:21:41 -160.102039 0.047597 BFGS: 43 00:21:42 -160.106140 0.039013 BFGS: 44 00:21:42 -160.107362 0.016114 BFGS: 45 00:21:42 -160.107528 0.002595 BFGS: 46 00:21:42 -160.107532 0.001438 BFGS: 47 00:21:42 -160.107533 0.001335 BFGS: 48 00:21:42 -160.107533 0.001252 BFGS: 49 00:21:42 -160.107538 0.001658 BFGS: 50 00:21:42 -160.107544 0.002137 BFGS: 51 00:21:42 -160.107555 0.002488 BFGS: 52 00:21:42 -160.107563 0.001787 BFGS: 53 00:21:42 -160.107566 0.000546 BFGS: 54 00:21:42 -160.107566 0.000049 BFGS: 55 00:21:42 -160.107566 0.000004 BFGS: 56 00:21:42 -160.107566 0.000000 BFGS: 57 00:21:42 -160.107566 0.000000 BFGS: 58 00:21:42 -160.107566 0.000000 Minimization converged after 58 steps. Maximum force component: 5.587009027583265e-09 eV/Angstrom Maximum stress component: 4.607536151468803e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[3.74570291e-01 3.74570291e-01 3.74570291e-01] [6.25429709e-01 6.25429709e-01 3.74570291e-01] [6.25429709e-01 3.74570291e-01 6.25429709e-01] [3.74570291e-01 6.25429709e-01 6.25429709e-01] [8.74570291e-01 8.74570291e-01 8.74570291e-01] [1.25429709e-01 1.25429709e-01 8.74570291e-01] [1.25429709e-01 8.74570291e-01 1.25429709e-01] [8.74570291e-01 1.25429709e-01 1.25429709e-01] [1.67128823e-01 1.67128823e-01 4.41100250e-01] [8.32871177e-01 8.32871177e-01 4.41100250e-01] [8.32871177e-01 1.67128823e-01 5.58899750e-01] [1.67128823e-01 8.32871177e-01 5.58899750e-01] [4.41100250e-01 1.67128823e-01 1.67128823e-01] [4.41100250e-01 8.32871177e-01 8.32871177e-01] [5.58899750e-01 8.32871177e-01 1.67128823e-01] [5.58899750e-01 1.67128823e-01 8.32871177e-01] [1.67128823e-01 4.41100250e-01 1.67128823e-01] [8.32871177e-01 4.41100250e-01 8.32871177e-01] [1.67128823e-01 5.58899750e-01 8.32871177e-01] [8.32871177e-01 5.58899750e-01 1.67128823e-01] [6.67128823e-01 6.67128823e-01 9.41100250e-01] [3.32871177e-01 3.32871177e-01 9.41100250e-01] [3.32871177e-01 6.67128823e-01 5.88997502e-02] [6.67128823e-01 3.32871177e-01 5.88997502e-02] [9.41100250e-01 6.67128823e-01 6.67128823e-01] [9.41100250e-01 3.32871177e-01 3.32871177e-01] [5.88997502e-02 3.32871177e-01 6.67128823e-01] [5.88997502e-02 6.67128823e-01 3.32871177e-01] [6.67128823e-01 9.41100250e-01 6.67128823e-01] [3.32871177e-01 9.41100250e-01 3.32871177e-01] [6.67128823e-01 5.88997502e-02 3.32871177e-01] [3.32871177e-01 5.88997502e-02 6.67128823e-01] [1.52720725e-01 1.52720725e-01 1.52720725e-01] [8.47279275e-01 8.47279275e-01 1.52720725e-01] [8.47279275e-01 1.52720725e-01 8.47279275e-01] [1.52720725e-01 8.47279275e-01 8.47279275e-01] [6.52720725e-01 6.52720725e-01 6.52720725e-01] [3.47279275e-01 3.47279275e-01 6.52720725e-01] [3.47279275e-01 6.52720725e-01 3.47279275e-01] [6.52720725e-01 3.47279275e-01 3.47279275e-01] [6.53268359e-01 4.84686556e-17 4.84686556e-17] [3.46731641e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.53268359e-01 4.84686556e-17] [4.84686556e-17 3.46731641e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.53268359e-01] [4.84686556e-17 4.84686556e-17 3.46731641e-01] [1.53268359e-01 5.00000000e-01 5.00000000e-01] [8.46731641e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.53268359e-01 5.00000000e-01] [5.00000000e-01 8.46731641e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.53268359e-01] [5.00000000e-01 5.00000000e-01 8.46731641e-01]] cellpar = Cell([[8.872138919036484, 3.098569196814366e-32, 9.875428464437512e-33], [2.63178158689877e-32, 8.872138919036484, -9.441228375271498e-20], [-4.025671807515641e-33, -9.441228375268902e-20, 8.872138919036484]]) forces = [[-2.76460185e-09 -2.76460185e-09 -2.76460185e-09] [ 2.76460185e-09 2.76460185e-09 -2.76460185e-09] [ 2.76460185e-09 -2.76460185e-09 2.76460185e-09] [-2.76460185e-09 2.76460185e-09 2.76460185e-09] [-2.76460185e-09 -2.76460185e-09 -2.76460185e-09] [ 2.76460185e-09 2.76460185e-09 -2.76460185e-09] [ 2.76460185e-09 -2.76460185e-09 2.76460185e-09] [-2.76460185e-09 2.76460185e-09 2.76460185e-09] [ 5.58700903e-09 5.58700903e-09 -1.78097134e-09] [-5.58700903e-09 -5.58700903e-09 -1.78097134e-09] [-5.58700903e-09 5.58700903e-09 1.78097134e-09] [ 5.58700903e-09 -5.58700903e-09 1.78097134e-09] [-1.78097134e-09 5.58700903e-09 5.58700903e-09] [-1.78097134e-09 -5.58700903e-09 -5.58700903e-09] [ 1.78097134e-09 -5.58700903e-09 5.58700903e-09] [ 1.78097134e-09 5.58700903e-09 -5.58700903e-09] [ 5.58700903e-09 -1.78097134e-09 5.58700903e-09] [-5.58700903e-09 -1.78097134e-09 -5.58700903e-09] [ 5.58700903e-09 1.78097134e-09 -5.58700903e-09] [-5.58700903e-09 1.78097134e-09 5.58700903e-09] [ 5.58700903e-09 5.58700903e-09 -1.78097134e-09] [-5.58700903e-09 -5.58700903e-09 -1.78097134e-09] [-5.58700903e-09 5.58700903e-09 1.78097134e-09] [ 5.58700903e-09 -5.58700903e-09 1.78097134e-09] [-1.78097134e-09 5.58700903e-09 5.58700903e-09] [-1.78097134e-09 -5.58700903e-09 -5.58700903e-09] [ 1.78097134e-09 -5.58700903e-09 5.58700903e-09] [ 1.78097134e-09 5.58700903e-09 -5.58700903e-09] [ 5.58700903e-09 -1.78097134e-09 5.58700903e-09] [-5.58700903e-09 -1.78097134e-09 -5.58700903e-09] [ 5.58700903e-09 1.78097134e-09 -5.58700903e-09] [-5.58700903e-09 1.78097134e-09 5.58700903e-09] [-3.04744572e-09 -3.04744572e-09 -3.04744572e-09] [ 3.04744572e-09 3.04744572e-09 -3.04744572e-09] [ 3.04744572e-09 -3.04744572e-09 3.04744572e-09] [-3.04744572e-09 3.04744572e-09 3.04744572e-09] [-3.04744572e-09 -3.04744572e-09 -3.04744572e-09] [ 3.04744572e-09 3.04744572e-09 -3.04744572e-09] [ 3.04744572e-09 -3.04744572e-09 3.04744572e-09] [-3.04744572e-09 3.04744572e-09 3.04744572e-09] [-9.72487064e-10 -3.39638332e-42 -1.08245898e-42] [ 9.72487064e-10 9.11312961e-32 6.37919073e-32] [-3.64525184e-32 -9.72487064e-10 1.02848653e-29] [-3.64525184e-32 9.72487064e-10 -1.03486572e-29] [ 4.41259294e-43 1.03851098e-29 -9.72487064e-10] [-9.11312961e-33 -1.02939785e-29 9.72487064e-10] [-9.72487064e-10 -3.39638332e-42 -1.08245898e-42] [ 9.72487064e-10 7.29050369e-32 5.92353425e-32] [ 9.11312961e-32 -9.72487064e-10 1.02848653e-29] [ 2.88473115e-42 9.72487064e-10 -1.03486572e-29] [ 4.41259294e-43 1.04944673e-29 -9.72487064e-10] [ 3.64525184e-32 -1.03053699e-29 9.72487064e-10]] stress = [ 4.60753615e-11 4.60753615e-11 4.60753615e-11 -1.71604252e-27 -1.67029244e-33 2.23662532e-50] energy per atom = -3.07899165638995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0