element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: EAM_Dynamo_MendelevKramerOtt_2009_CuZr__MO_600021860456_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 14:03:37 -524.039365 0.244213 BFGS: 1 14:03:37 -524.063535 0.243496 BFGS: 2 14:03:39 -524.295607 0.222101 BFGS: 3 14:03:39 -524.326342 0.196324 BFGS: 4 14:03:40 -524.330943 0.202248 BFGS: 5 14:03:41 -524.334637 0.203125 BFGS: 6 14:03:42 -524.357757 0.200004 BFGS: 7 14:03:42 -524.377577 0.189892 BFGS: 8 14:03:43 -524.395827 0.176981 BFGS: 9 14:03:43 -524.413074 0.162319 BFGS: 10 14:03:44 -524.429021 0.146443 BFGS: 11 14:03:45 -524.443727 0.129744 BFGS: 12 14:03:46 -524.457647 0.112558 BFGS: 13 14:03:47 -524.471265 0.108822 BFGS: 14 14:03:47 -524.484872 0.103942 BFGS: 15 14:03:47 -524.498494 0.095233 BFGS: 16 14:03:48 -524.511884 0.082473 BFGS: 17 14:03:48 -524.524476 0.065026 BFGS: 18 14:03:49 -524.535213 0.041383 BFGS: 19 14:03:50 -524.541497 0.011991 BFGS: 20 14:03:50 -524.542251 0.008660 BFGS: 21 14:03:51 -524.542724 0.000878 BFGS: 22 14:03:51 -524.542729 0.000161 BFGS: 23 14:03:52 -524.542729 0.000013 BFGS: 24 14:03:52 -524.542729 0.000004 BFGS: 25 14:03:52 -524.542729 0.000000 BFGS: 26 14:03:53 -524.542729 0.000000 BFGS: 27 14:03:53 -524.542729 0.000000 Minimization converged after 27 steps. Maximum force component: 1.511303977652416e-10 eV/Angstrom Maximum stress component: 7.630100358653145e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.32170217e-01 3.32170217e-01 3.32170217e-01] [6.67829783e-01 1.67829783e-01 8.32170217e-01] [1.67829783e-01 8.32170217e-01 6.67829783e-01] [8.32170217e-01 6.67829783e-01 1.67829783e-01] [8.21702169e-02 5.82170217e-01 4.17829783e-01] [9.17829783e-01 9.17829783e-01 9.17829783e-01] [5.82170217e-01 4.17829783e-01 8.21702169e-02] [4.17829783e-01 8.21702169e-02 5.82170217e-01] [5.82170217e-01 8.21702169e-02 4.17829783e-01] [8.21702169e-02 4.17829783e-01 5.82170217e-01] [4.17829783e-01 5.82170217e-01 8.21702169e-02] [1.67829783e-01 6.67829783e-01 8.32170217e-01] [6.67829783e-01 8.32170217e-01 1.67829783e-01] [8.32170217e-01 1.67829783e-01 6.67829783e-01] [3.32170217e-01 8.32170217e-01 8.32170217e-01] [6.67829783e-01 6.67829783e-01 3.32170217e-01] [1.67829783e-01 3.32170217e-01 1.67829783e-01] [8.21702169e-02 8.21702169e-02 9.17829783e-01] [9.17829783e-01 4.17829783e-01 4.17829783e-01] [5.82170217e-01 9.17829783e-01 5.82170217e-01] [5.82170217e-01 5.82170217e-01 9.17829783e-01] [8.21702169e-02 9.17829783e-01 8.21702169e-02] [1.67829783e-01 1.67829783e-01 3.32170217e-01] [6.67829783e-01 3.32170217e-01 6.67829783e-01] [8.32170217e-01 3.32170217e-01 8.32170217e-01] [3.32170217e-01 6.67829783e-01 6.67829783e-01] [4.17829783e-01 9.17829783e-01 4.17829783e-01] [9.17829783e-01 8.21702169e-02 8.21702169e-02] [9.17829783e-01 5.82170217e-01 5.82170217e-01] [3.32170217e-01 1.67829783e-01 1.67829783e-01] [8.32170217e-01 8.32170217e-01 3.32170217e-01] [4.17829783e-01 4.17829783e-01 9.17829783e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.15882809e-01 2.16512705e-16 2.16512705e-16] [6.84117191e-01 5.00000000e-01 5.00000000e-01] [1.84117191e-01 5.00000000e-01 2.16512705e-16] [8.15882809e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.15882809e-01 2.16512705e-16] [5.00000000e-01 6.84117191e-01 5.00000000e-01] [2.16512705e-16 1.84117191e-01 5.00000000e-01] [5.00000000e-01 8.15882809e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.15882809e-01] [5.00000000e-01 5.00000000e-01 6.84117191e-01] [5.00000000e-01 2.16512705e-16 1.84117191e-01] [2.16512705e-16 5.00000000e-01 8.15882809e-01] [7.50000000e-01 5.65882809e-01 7.50000000e-01] [2.50000000e-01 9.34117191e-01 2.50000000e-01] [2.50000000e-01 4.34117191e-01 7.50000000e-01] [7.50000000e-01 6.58828089e-02 2.50000000e-01] [6.58828089e-02 2.50000000e-01 7.50000000e-01] [4.34117191e-01 7.50000000e-01 2.50000000e-01] [9.34117191e-01 2.50000000e-01 2.50000000e-01] [5.65882809e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.34117191e-01] [2.50000000e-01 7.50000000e-01 6.58828089e-02] [7.50000000e-01 7.50000000e-01 5.65882809e-01] [2.50000000e-01 2.50000000e-01 9.34117191e-01] [6.58828089e-02 7.50000000e-01 2.50000000e-01] [4.34117191e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.58828089e-02 7.50000000e-01] [7.50000000e-01 4.34117191e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.58828089e-02] [2.50000000e-01 7.50000000e-01 4.34117191e-01] [2.16512705e-16 8.15882809e-01 5.00000000e-01] [5.00000000e-01 1.84117191e-01 2.16512705e-16] [1.84117191e-01 2.16512705e-16 5.00000000e-01] [8.15882809e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.15882809e-01] [2.16512705e-16 5.00000000e-01 1.84117191e-01] [3.15882809e-01 5.00000000e-01 5.00000000e-01] [6.84117191e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.84117191e-01 2.16512705e-16] [5.00000000e-01 3.15882809e-01 5.00000000e-01] [9.34117191e-01 7.50000000e-01 7.50000000e-01] [5.65882809e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.34117191e-01] [2.50000000e-01 2.50000000e-01 5.65882809e-01] [2.50000000e-01 5.65882809e-01 2.50000000e-01] [7.50000000e-01 9.34117191e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.15882809e-01] [2.16512705e-16 2.16512705e-16 6.84117191e-01]] cellpar = Cell([[12.211640239388723, -1.591473356117389e-32, -2.697326921686781e-33], [1.1980614080246268e-33, 12.211640239388723, -2.3811109815759466e-19], [-9.356986502351121e-34, -2.3811109815759394e-19, 12.211640239388723]]) forces = [[-3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 -3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [-3.90129943e-11 3.90129943e-11 3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [-3.90129943e-11 3.90129943e-11 3.90129943e-11] [-3.90129943e-11 -3.90129943e-11 -3.90129943e-11] [ 3.90129943e-11 3.90129943e-11 3.90129943e-11] [ 1.00346725e-31 6.27167030e-32 -3.76300218e-32] [-8.78033841e-32 -1.00346725e-31 2.50866812e-32] [ 7.99637963e-32 1.22297571e-31 -6.27167030e-33] [-2.50866812e-32 -2.50866812e-32 -2.00693449e-31] [-8.15317138e-32 -2.50866812e-32 5.01733624e-32] [ 1.88150109e-32 6.58525381e-32 -1.88150109e-32] [ 2.50866812e-32 2.50866812e-32 1.00346725e-31] [ 5.01733624e-32 3.76300218e-32 -7.33736470e-52] [-8.78033841e-32 6.27167030e-32 6.27167030e-32] [-1.72470933e-32 2.50866812e-32 1.88150109e-32] [-6.89883732e-32 -6.89883732e-32 6.27167030e-32] [-1.00346725e-31 -1.88150109e-32 9.72108896e-32] [ 5.01733624e-32 5.01733624e-32 1.25433406e-32] [ 7.52600435e-32 -1.50520087e-31 6.27167030e-33] [ 5.01733624e-32 -3.76300218e-32 1.12890065e-31] [ 1.00346725e-31 6.27167030e-33 -6.89883732e-32] [-1.51130398e-10 5.48771151e-32 1.00346725e-31] [ 1.51130398e-10 4.23337745e-32 -1.25433406e-31] [ 1.51130398e-10 3.13583515e-32 -1.15241942e-31] [-1.51130398e-10 1.50520087e-31 -3.19463206e-32] [ 1.50520087e-31 -1.51130398e-10 2.98134033e-30] [-3.13583515e-32 1.51130398e-10 -2.74301686e-30] [-8.46675490e-32 1.51130398e-10 -3.08639081e-30] [-2.19508460e-32 -1.51130398e-10 3.01269868e-30] [ 9.01552605e-32 3.04405704e-30 -1.51130398e-10] [-2.39107430e-32 -2.92489530e-30 1.51130398e-10] [ 1.11322148e-31 -2.94371031e-30 1.51130398e-10] [ 4.70375272e-32 3.00956285e-30 -1.51130398e-10] [ 2.50866812e-32 -1.51130398e-10 2.89667278e-30] [-3.76300218e-32 1.51130398e-10 -3.07227955e-30] [-2.19508460e-31 1.51130398e-10 -3.07227955e-30] [-7.52600435e-32 -1.51130398e-10 2.88412944e-30] [-1.51130398e-10 5.01733624e-32 -9.40750544e-32] [ 1.51130398e-10 2.74385575e-32 7.52600435e-32] [ 1.51130398e-10 -1.96959616e-43 -1.75606768e-31] [-1.51130398e-10 1.96959625e-43 -2.72817658e-31] [ 6.27167030e-32 -2.99701951e-30 1.51130398e-10] [ 1.15801405e-44 2.84649942e-30 -1.51130398e-10] [ 1.15801405e-44 2.81514107e-30 -1.51130398e-10] [ 2.82225163e-32 -3.04719287e-30 1.51130398e-10] [-1.51130398e-10 2.50866812e-32 3.33819271e-44] [ 1.51130398e-10 7.52600435e-32 -1.31705076e-31] [-8.78033841e-32 -1.51130398e-10 3.17262628e-30] [-1.50520087e-31 1.51130398e-10 -2.99701951e-30] [-1.50520087e-31 3.02210619e-30 -1.51130398e-10] [ 9.25071369e-32 -2.95311782e-30 1.51130398e-10] [ 1.88150109e-32 -1.51130398e-10 2.99074784e-30] [ 1.12890065e-31 1.51130398e-10 -2.94057448e-30] [ 1.51130398e-10 9.40750544e-32 1.75606768e-31] [-1.51130398e-10 1.06618395e-31 1.25433406e-32] [ 1.44248417e-31 3.03072974e-30 -1.51130398e-10] [ 1.81878439e-31 -2.85904276e-30 1.51130398e-10] [-1.51130398e-10 -1.88150109e-32 1.05834436e-32] [ 1.51130398e-10 2.19508460e-32 -2.90064751e-32] [-3.76300218e-32 1.51130398e-10 -2.97820450e-30] [ 1.22101581e-31 -1.51130398e-10 2.89667278e-30] [ 1.51130398e-10 5.95808678e-32 -9.72108896e-32] [-1.51130398e-10 1.96959622e-43 -1.50520087e-31] [ 2.50866812e-32 -2.96879699e-30 1.51130398e-10] [-7.52600435e-32 3.02210619e-30 -1.51130398e-10] [-1.88150109e-32 -1.51130398e-10 2.97193283e-30] [ 1.48271234e-44 1.51130398e-10 -2.94684615e-30] [ 7.52600435e-32 2.99074784e-30 -1.51130398e-10] [ 1.50520087e-31 -2.98447617e-30 1.51130398e-10]] stress = [-7.63010036e-12 -7.63010036e-12 -7.63010036e-12 -3.11440278e-28 -1.78154997e-61 1.79774600e-61] energy per atom = -5.463986758006087 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0