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 17:20:06 -524.039365 0.2442 BFGS: 1 17:20:06 -524.063535 0.2435 BFGS: 2 17:20:07 -524.295607 0.2221 BFGS: 3 17:20:07 -524.326342 0.1963 BFGS: 4 17:20:08 -524.330943 0.2022 BFGS: 5 17:20:09 -524.334637 0.2031 BFGS: 6 17:20:09 -524.357757 0.2000 BFGS: 7 17:20:09 -524.377577 0.1899 BFGS: 8 17:20:09 -524.395827 0.1770 BFGS: 9 17:20:10 -524.413074 0.1623 BFGS: 10 17:20:10 -524.429021 0.1464 BFGS: 11 17:20:11 -524.443727 0.1297 BFGS: 12 17:20:11 -524.457647 0.1126 BFGS: 13 17:20:12 -524.471265 0.1088 BFGS: 14 17:20:13 -524.484872 0.1039 BFGS: 15 17:20:13 -524.498494 0.0952 BFGS: 16 17:20:13 -524.511884 0.0825 BFGS: 17 17:20:14 -524.524476 0.0650 BFGS: 18 17:20:14 -524.535213 0.0414 BFGS: 19 17:20:14 -524.541497 0.0120 BFGS: 20 17:20:14 -524.542251 0.0087 BFGS: 21 17:20:14 -524.542724 0.0009 BFGS: 22 17:20:14 -524.542729 0.0002 BFGS: 23 17:20:14 -524.542729 0.0000 BFGS: 24 17:20:15 -524.542729 0.0000 BFGS: 25 17:20:15 -524.542729 0.0000 BFGS: 26 17:20:15 -524.542729 0.0000 BFGS: 27 17:20:15 -524.542729 0.0000 Minimization converged after 27 steps. Maximum force component: 1.5113411407599314e-10 eV/Angstrom Maximum stress component: 7.629548920517606e-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([[12.211640239388727, 4.7426554525792957e-33, -7.365622452400473e-34], [1.0912730181686596e-34, 12.211640239388727, -8.246176060635491e-19], [-2.668248401847577e-33, -8.246176060635486e-19, 12.211640239388727]]) forces = [[-3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 -3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [-3.90136611e-11 3.90136611e-11 3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [-3.90136611e-11 3.90136611e-11 3.90136611e-11] [-3.90136611e-11 -3.90136611e-11 -3.90136611e-11] [ 3.90136611e-11 3.90136611e-11 3.90136611e-11] [-2.50866812e-31 3.76300218e-32 1.25433406e-32] [ 1.25433406e-31 -1.25433406e-32 5.01733624e-32] [ 2.50866812e-32 -1.25433406e-31 1.00346725e-31] [ 1.31705076e-31 -5.01733624e-32 2.00693449e-31] [-4.01386899e-31 -3.26126855e-31 -2.50866812e-32] [ 4.64103602e-31 1.00346725e-31 -4.35881086e-31] [-2.82225163e-32 5.51906986e-31 6.89883732e-31] [-2.50866812e-31 6.27167030e-32 7.52600435e-32] [-4.64103602e-31 -1.50520087e-31 3.13583515e-33] [ 1.25433406e-31 2.91632669e-31 5.42499481e-31] [ 1.00346725e-31 3.81157378e-51 -5.64450327e-32] [ 3.07311844e-31 3.44941866e-31 3.26126855e-31] [-2.32051801e-31 1.75606768e-31 -2.50866812e-32] [-5.01733624e-32 2.50866812e-31 -1.68080764e-30] [-4.01386899e-31 -1.19161736e-31 9.90923907e-31] [-2.50866812e-31 6.27167030e-32 7.52600435e-32] [-1.51134114e-10 6.97723320e-32 4.39016921e-32] [ 1.51134114e-10 -1.37976746e-31 7.52600435e-32] [ 1.51134114e-10 -8.78033841e-32 6.02080348e-31] [-1.51134114e-10 -2.09708975e-32 9.25071369e-32] [ 1.75606768e-31 -1.51134114e-10 1.02683770e-29] [ 8.15317138e-32 1.51134114e-10 -9.99242346e-30] [-1.97557614e-31 1.51134114e-10 -1.03373653e-29] [-3.76300218e-32 -1.51134114e-10 1.02558336e-29] [-9.40750544e-32 1.01327521e-29 -1.51134114e-10] [ 4.01386899e-31 -1.03185503e-29 1.51134114e-10] [-2.50866812e-32 -1.00363251e-29 1.51134114e-10] [ 3.60621042e-32 1.02934636e-29 -1.51134114e-10] [ 7.52600435e-32 -1.51134114e-10 9.94852177e-30] [ 1.00346725e-31 1.51134114e-10 -1.00551402e-29] [ 3.76300218e-32 1.51134114e-10 -1.00457327e-29] [ 3.51213537e-31 -1.51134114e-10 1.05694171e-29] [-1.51134114e-10 5.51906986e-31 -1.37976746e-31] [ 1.51134114e-10 6.27167030e-32 2.25780131e-31] [ 1.51134114e-10 5.01733624e-32 -8.78033841e-32] [-1.51134114e-10 -7.52600435e-32 3.04176009e-31] [ 1.37976746e-31 -9.95479344e-30 1.51134114e-10] [ 3.60621042e-32 1.02793524e-29 -1.51134114e-10] [ 5.01733624e-32 1.04063537e-29 -1.51134114e-10] [ 2.88496834e-31 -1.01805736e-29 1.51134114e-10] [-1.51134114e-10 -3.76300218e-32 1.50520087e-31] [ 1.51134114e-10 2.00693449e-31 -2.13236790e-31] [ 2.72817658e-31 -1.51134114e-10 1.03828349e-29] [-1.75606768e-31 1.51134114e-10 -1.04816137e-29] [ 1.25433406e-31 1.02809203e-29 -1.51134114e-10] [ 1.57575716e-31 -1.02307469e-29 1.51134114e-10] [ 1.12890065e-31 -1.51134114e-10 1.03310937e-29] [-2.00693449e-31 1.51134114e-10 -9.96733678e-30] [ 1.51134114e-10 1.31705076e-31 -4.13930239e-31] [-1.51134114e-10 -1.63063428e-31 3.44941866e-31] [-1.00346725e-31 1.00935541e-29 -1.51134114e-10] [ 4.76646942e-31 -1.03436370e-29 1.51134114e-10] [-1.51134114e-10 1.41112582e-31 -7.52600435e-32] [ 1.51134114e-10 5.64450327e-32 -7.52600435e-32] [ 1.94421779e-31 1.51134114e-10 -1.02746486e-29] [ 1.25433406e-32 -1.51134114e-10 1.03310937e-29] [ 1.51134114e-10 2.14804708e-31 -1.25433406e-32] [-1.51134114e-10 1.75606768e-31 2.50866812e-32] [-3.30228659e-44 -1.03107107e-29 1.51134114e-10] [ 1.50520087e-31 1.03310937e-29 -1.51134114e-10] [ 9.40750544e-33 -1.51134114e-10 1.02056602e-29] [-2.50866812e-31 1.51134114e-10 -1.03060070e-29] [ 5.01733624e-32 1.02997353e-29 -1.51134114e-10] [-7.52600435e-32 -1.00802268e-29 1.51134114e-10]] stress = [-7.62954892e-12 -7.62954892e-12 -7.62954892e-12 9.91946144e-28 1.94461577e-61 2.78801412e-62] energy per atom = -5.463986758006072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0