element(s): ['Ni', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3053', '3.001543', '1.2247602', '0.41796063', '0.13948881'] model name: EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0.41796063 0.25 ] [0. 0.13948881 0.25 ]] spacegroup = 63 cell = [[3.3053, 0, 0], [0, 9.921, 0], [0, 0, 4.0482]] ========================================= Step Time Energy fmax BFGS: 0 14:38:00 -47.072929 1.188244 BFGS: 1 14:38:00 -47.097942 1.109947 BFGS: 2 14:38:00 -47.158881 0.875201 BFGS: 3 14:38:00 -47.202699 0.633237 BFGS: 4 14:38:00 -47.231155 0.387299 BFGS: 5 14:38:00 -47.246579 0.436243 BFGS: 6 14:38:00 -47.252876 0.470641 BFGS: 7 14:38:00 -47.259809 0.462311 BFGS: 8 14:38:00 -47.274292 0.372584 BFGS: 9 14:38:00 -47.286037 0.223945 BFGS: 10 14:38:00 -47.292385 0.097775 BFGS: 11 14:38:00 -47.293140 0.036259 BFGS: 12 14:38:00 -47.293299 0.025900 BFGS: 13 14:38:00 -47.293361 0.015592 BFGS: 14 14:38:00 -47.293404 0.004480 BFGS: 15 14:38:00 -47.293408 0.002286 BFGS: 16 14:38:00 -47.293408 0.002029 BFGS: 17 14:38:00 -47.293409 0.001549 BFGS: 18 14:38:00 -47.293409 0.001386 BFGS: 19 14:38:00 -47.293410 0.000995 BFGS: 20 14:38:00 -47.293410 0.000876 BFGS: 21 14:38:00 -47.293410 0.000959 BFGS: 22 14:38:00 -47.293410 0.001096 BFGS: 23 14:38:00 -47.293410 0.001371 BFGS: 24 14:38:00 -47.293411 0.002099 BFGS: 25 14:38:00 -47.293413 0.006605 BFGS: 26 14:38:00 -47.293332 0.064463 BFGS: 27 14:38:01 -47.293421 0.013880 BFGS: 28 14:38:01 -47.293432 0.020693 BFGS: 29 14:38:01 -47.293565 0.046418 BFGS: 30 14:38:01 -47.293288 0.082926 BFGS: 31 14:38:01 -47.293661 0.040526 BFGS: 32 14:38:01 -47.293692 0.041380 BFGS: 33 14:38:01 -47.293977 0.050130 BFGS: 34 14:38:01 -47.294145 0.032241 BFGS: 35 14:38:01 -47.294257 0.017829 BFGS: 36 14:38:01 -47.294328 0.000737 BFGS: 37 14:38:01 -47.294329 0.000070 BFGS: 38 14:38:01 -47.294329 0.000004 BFGS: 39 14:38:01 -47.294329 0.000000 BFGS: 40 14:38:01 -47.294329 0.000000 Minimization converged after 40 steps. Maximum force component: 8.850699312334955e-09 eV/Angstrom Maximum stress component: 2.198674110805691e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 4.20678203e-01 2.50000000e-01] [1.20289434e-35 5.79321797e-01 7.50000000e-01] [5.00000000e-01 9.20678203e-01 2.50000000e-01] [5.00000000e-01 7.93217966e-02 7.50000000e-01] [2.23711269e-37 1.37514124e-01 2.50000000e-01] [0.00000000e+00 8.62485876e-01 7.50000000e-01] [5.00000000e-01 6.37514124e-01 2.50000000e-01] [5.00000000e-01 3.62485876e-01 7.50000000e-01]] cellpar = Cell([[3.3757459360464495, 6.978580660669698e-37, 0.0], [1.4777669563741136e-36, 9.678349523140318, 0.0], [0.0, 0.0, 4.18895382196907]]) forces = [[-1.10524653e-32 -8.85069931e-09 2.06531369e-31] [ 2.21049306e-32 8.85069931e-09 -2.06531369e-31] [-1.04023203e-32 -8.85069931e-09 1.03265684e-31] [ 2.08046406e-32 8.85069931e-09 -1.03265684e-31] [-7.80174022e-33 -8.83107082e-09 -1.03265684e-31] [ 5.20116015e-33 8.83107082e-09 1.03265684e-31] [ 6.50145018e-33 -8.83107082e-09 -2.06531369e-31] [ 2.60058007e-33 8.83107082e-09 2.06531369e-31]] stress = [9.60813189e-11 2.19867411e-10 7.03674705e-11 0.00000000e+00 0.00000000e+00 2.61278407e-46] energy per atom = -5.911791087390263 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0