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 16:18:59 -47.072929 1.1882 BFGS: 1 16:18:59 -47.097942 1.1099 BFGS: 2 16:19:00 -47.158881 0.8752 BFGS: 3 16:19:00 -47.202699 0.6332 BFGS: 4 16:19:00 -47.231155 0.3873 BFGS: 5 16:19:00 -47.246579 0.4362 BFGS: 6 16:19:00 -47.252876 0.4706 BFGS: 7 16:19:00 -47.259809 0.4623 BFGS: 8 16:19:00 -47.274292 0.3726 BFGS: 9 16:19:00 -47.286037 0.2239 BFGS: 10 16:19:00 -47.292385 0.0978 BFGS: 11 16:19:00 -47.293140 0.0363 BFGS: 12 16:19:00 -47.293299 0.0259 BFGS: 13 16:19:00 -47.293361 0.0156 BFGS: 14 16:19:00 -47.293404 0.0045 BFGS: 15 16:19:00 -47.293408 0.0023 BFGS: 16 16:19:00 -47.293408 0.0020 BFGS: 17 16:19:00 -47.293409 0.0015 BFGS: 18 16:19:00 -47.293409 0.0014 BFGS: 19 16:19:00 -47.293410 0.0010 BFGS: 20 16:19:00 -47.293410 0.0009 BFGS: 21 16:19:00 -47.293410 0.0010 BFGS: 22 16:19:00 -47.293410 0.0011 BFGS: 23 16:19:00 -47.293410 0.0014 BFGS: 24 16:19:00 -47.293411 0.0021 BFGS: 25 16:19:00 -47.293413 0.0066 BFGS: 26 16:19:00 -47.293332 0.0645 BFGS: 27 16:19:00 -47.293421 0.0139 BFGS: 28 16:19:00 -47.293432 0.0207 BFGS: 29 16:19:00 -47.293565 0.0464 BFGS: 30 16:19:00 -47.293288 0.0829 BFGS: 31 16:19:00 -47.293661 0.0405 BFGS: 32 16:19:00 -47.293692 0.0414 BFGS: 33 16:19:00 -47.293977 0.0501 BFGS: 34 16:19:00 -47.294145 0.0322 BFGS: 35 16:19:00 -47.294257 0.0178 BFGS: 36 16:19:00 -47.294328 0.0007 BFGS: 37 16:19:00 -47.294329 0.0001 BFGS: 38 16:19:00 -47.294329 0.0000 BFGS: 39 16:19:00 -47.294329 0.0000 BFGS: 40 16:19:00 -47.294329 0.0000 Minimization converged after 40 steps. Maximum force component: 8.850696098326035e-09 eV/Angstrom Maximum stress component: 2.1986750436978447e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[2.43092232e-35 4.20678203e-01 2.50000000e-01] [1.42438419e-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] [0.00000000e+00 1.37514124e-01 2.50000000e-01] [2.98281602e-37 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([[3.37574593604645, 1.1363248501837717e-36, 0.0], [1.142410608691481e-36, 9.678349523140318, 0.0], [0.0, 0.0, 4.18895382196907]]) forces = [[-1.04471626e-45 -8.85069610e-09 0.00000000e+00] [ 1.04471626e-45 8.85069610e-09 0.00000000e+00] [-5.20116015e-33 -8.85069610e-09 0.00000000e+00] [ 5.20116015e-33 8.85069610e-09 0.00000000e+00] [-1.04023203e-32 -8.83107235e-09 0.00000000e+00] [ 5.20116015e-32 8.83107235e-09 0.00000000e+00] [-2.08046406e-32 -8.83107235e-09 2.06531369e-31] [ 4.16092812e-32 8.83107235e-09 -2.06531369e-31]] stress = [9.60813943e-11 2.19867504e-10 7.03676055e-11 0.00000000e+00 0.00000000e+00 1.88633754e-34] energy per atom = -5.91179108739027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0