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_Mendelev_2019_CuZr__MO_945018740343_000 ==== 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 14:07:41 -532.995519 0.135341 BFGS: 1 14:07:42 -533.004428 0.130451 BFGS: 2 14:07:42 -533.112520 0.095949 BFGS: 3 14:07:43 -533.114636 0.102094 BFGS: 4 14:07:45 -533.115313 0.101146 BFGS: 5 14:07:45 -533.124715 0.084301 BFGS: 6 14:07:47 -533.127831 0.078176 BFGS: 7 14:07:47 -533.131695 0.069811 BFGS: 8 14:07:49 -533.136258 0.058315 BFGS: 9 14:07:50 -533.143553 0.048154 BFGS: 10 14:07:51 -533.150261 0.028212 BFGS: 11 14:07:52 -533.153325 0.008051 BFGS: 12 14:07:53 -533.153676 0.001677 BFGS: 13 14:07:53 -533.153700 0.000227 BFGS: 14 14:07:54 -533.153700 0.000014 BFGS: 15 14:07:55 -533.153700 0.000000 BFGS: 16 14:07:56 -533.153700 0.000000 BFGS: 17 14:07:57 -533.153700 0.000000 Minimization converged after 17 steps. Maximum force component: 2.0087439298687452e-09 eV/Angstrom Maximum stress component: 1.1007650618474816e-10 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 = [[3.32836832e-01 3.32836832e-01 3.32836832e-01] [6.67163168e-01 1.67163168e-01 8.32836832e-01] [1.67163168e-01 8.32836832e-01 6.67163168e-01] [8.32836832e-01 6.67163168e-01 1.67163168e-01] [8.28368321e-02 5.82836832e-01 4.17163168e-01] [9.17163168e-01 9.17163168e-01 9.17163168e-01] [5.82836832e-01 4.17163168e-01 8.28368321e-02] [4.17163168e-01 8.28368321e-02 5.82836832e-01] [5.82836832e-01 8.28368321e-02 4.17163168e-01] [8.28368321e-02 4.17163168e-01 5.82836832e-01] [4.17163168e-01 5.82836832e-01 8.28368321e-02] [1.67163168e-01 6.67163168e-01 8.32836832e-01] [6.67163168e-01 8.32836832e-01 1.67163168e-01] [8.32836832e-01 1.67163168e-01 6.67163168e-01] [3.32836832e-01 8.32836832e-01 8.32836832e-01] [6.67163168e-01 6.67163168e-01 3.32836832e-01] [1.67163168e-01 3.32836832e-01 1.67163168e-01] [8.28368321e-02 8.28368321e-02 9.17163168e-01] [9.17163168e-01 4.17163168e-01 4.17163168e-01] [5.82836832e-01 9.17163168e-01 5.82836832e-01] [5.82836832e-01 5.82836832e-01 9.17163168e-01] [8.28368321e-02 9.17163168e-01 8.28368321e-02] [1.67163168e-01 1.67163168e-01 3.32836832e-01] [6.67163168e-01 3.32836832e-01 6.67163168e-01] [8.32836832e-01 3.32836832e-01 8.32836832e-01] [3.32836832e-01 6.67163168e-01 6.67163168e-01] [4.17163168e-01 9.17163168e-01 4.17163168e-01] [9.17163168e-01 8.28368321e-02 8.28368321e-02] [9.17163168e-01 5.82836832e-01 5.82836832e-01] [3.32836832e-01 1.67163168e-01 1.67163168e-01] [8.32836832e-01 8.32836832e-01 3.32836832e-01] [4.17163168e-01 4.17163168e-01 9.17163168e-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] [3.15528596e-01 2.16512705e-16 2.16512705e-16] [6.84471404e-01 5.00000000e-01 5.00000000e-01] [1.84471404e-01 5.00000000e-01 2.16512705e-16] [8.15528596e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.15528596e-01 2.16512705e-16] [5.00000000e-01 6.84471404e-01 5.00000000e-01] [2.16512705e-16 1.84471404e-01 5.00000000e-01] [5.00000000e-01 8.15528596e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.15528596e-01] [5.00000000e-01 5.00000000e-01 6.84471404e-01] [5.00000000e-01 2.16512705e-16 1.84471404e-01] [2.16512705e-16 5.00000000e-01 8.15528596e-01] [7.50000000e-01 5.65528596e-01 7.50000000e-01] [2.50000000e-01 9.34471404e-01 2.50000000e-01] [2.50000000e-01 4.34471404e-01 7.50000000e-01] [7.50000000e-01 6.55285960e-02 2.50000000e-01] [6.55285960e-02 2.50000000e-01 7.50000000e-01] [4.34471404e-01 7.50000000e-01 2.50000000e-01] [9.34471404e-01 2.50000000e-01 2.50000000e-01] [5.65528596e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.34471404e-01] [2.50000000e-01 7.50000000e-01 6.55285960e-02] [7.50000000e-01 7.50000000e-01 5.65528596e-01] [2.50000000e-01 2.50000000e-01 9.34471404e-01] [6.55285960e-02 7.50000000e-01 2.50000000e-01] [4.34471404e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.55285960e-02 7.50000000e-01] [7.50000000e-01 4.34471404e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.55285960e-02] [2.50000000e-01 7.50000000e-01 4.34471404e-01] [2.16512705e-16 8.15528596e-01 5.00000000e-01] [5.00000000e-01 1.84471404e-01 2.16512705e-16] [1.84471404e-01 2.16512705e-16 5.00000000e-01] [8.15528596e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.15528596e-01] [2.16512705e-16 5.00000000e-01 1.84471404e-01] [3.15528596e-01 5.00000000e-01 5.00000000e-01] [6.84471404e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.84471404e-01 2.16512705e-16] [5.00000000e-01 3.15528596e-01 5.00000000e-01] [9.34471404e-01 7.50000000e-01 7.50000000e-01] [5.65528596e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.34471404e-01] [2.50000000e-01 2.50000000e-01 5.65528596e-01] [2.50000000e-01 5.65528596e-01 2.50000000e-01] [7.50000000e-01 9.34471404e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.15528596e-01] [2.16512705e-16 2.16512705e-16 6.84471404e-01]] cellpar = Cell([[12.269352538498023, -1.545449713839342e-32, 1.349034880995201e-32], [-3.567497235673227e-34, 12.269352538498023, -3.7164376376499956e-18], [-4.2804922802233554e-32, -3.71643763764996e-18, 12.269352538498023]]) forces = [[-2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 -2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [-2.00874393e-09 2.00874393e-09 2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [-2.00874393e-09 2.00874393e-09 2.00874393e-09] [-2.00874393e-09 -2.00874393e-09 -2.00874393e-09] [ 2.00874393e-09 2.00874393e-09 2.00874393e-09] [-5.00071982e-29 8.38830421e-29 7.74305004e-29] [-7.74305004e-29 -6.45254170e-29 3.22627085e-29] [ 1.04853803e-28 -5.16203336e-29 -2.32291501e-28] [-9.03355838e-29 5.16203336e-29 5.42013503e-28] [ 1.29050834e-29 -1.03240667e-28 1.80671168e-28] [-2.25838959e-28 -6.77516878e-29 2.05222665e-47] [-2.19386418e-28 6.45254170e-30 -1.87123709e-28] [ 6.45254170e-29 6.45254170e-29 1.00014396e-28] [ 5.16203336e-29 -4.51677919e-29 1.80671168e-28] [ 1.67766084e-28 -5.16203336e-28 -5.16203336e-29] [-1.19372021e-28 3.90900315e-48 -1.29050834e-29] [-3.87152502e-29 -2.06481334e-28 1.29050834e-29] [ 7.09779587e-29 5.48466044e-29 1.16549034e-28] [-9.03355838e-29 2.19386418e-28 -2.96816918e-28] [ 1.20985157e-29 3.87152502e-29 -1.93576251e-28] [ 9.37634966e-29 4.51677919e-29 1.29050834e-28] [ 1.47889870e-09 4.12962669e-28 5.16203336e-29] [-1.47889870e-09 4.00057585e-28 -2.77459293e-28] [-1.47889870e-09 -2.00028793e-28 -3.87152502e-29] [ 1.47889870e-09 -1.59700407e-28 -1.09693209e-28] [ 2.19386418e-28 1.47889870e-09 -7.83496704e-28] [-5.22655878e-28 -1.47889870e-09 5.77015369e-28] [ 4.12962669e-28 -1.47889870e-09 2.46322607e-28] [-9.03355838e-29 1.47889870e-09 -8.73832287e-28] [ 5.16203336e-29 -5.78628505e-28 1.47889870e-09] [-1.25824563e-28 1.90669435e-28 -1.47889870e-09] [-3.35532168e-28 3.18913701e-28 -1.47889870e-09] [ 5.16203336e-29 -3.57628951e-28 1.47889870e-09] [ 2.83911835e-28 1.47889870e-09 -6.67350953e-28] [ 2.71006751e-28 -1.47889870e-09 4.73774702e-28] [ 5.80728753e-29 -1.47889870e-09 8.09306870e-28] [-2.25838959e-29 1.47889870e-09 -4.02796743e-28] [ 1.47889870e-09 -1.29050834e-29 1.62607662e-42] [-1.47889870e-09 1.22598292e-28 -4.51677919e-29] [-1.47889870e-09 -1.35503376e-28 3.09722002e-28] [ 1.47889870e-09 -3.61342335e-28 1.61313542e-29] [-2.58101668e-29 3.44723868e-28 -1.47889870e-09] [ 5.16203336e-29 -3.83439118e-28 1.47889870e-09] [ 1.06466938e-28 -4.99584869e-28 1.47889870e-09] [ 1.35503376e-28 5.04020991e-28 -1.47889870e-09] [ 1.47889870e-09 1.29050834e-28 2.58101668e-29] [-1.47889870e-09 -1.54861001e-28 -1.03240667e-28] [-4.41999106e-28 1.47889870e-09 -6.31861974e-28] [ 2.58101668e-29 -1.47889870e-09 2.67293368e-28] [ 7.74305004e-29 -2.67293368e-28 1.47889870e-09] [-2.83911835e-28 6.31861974e-28 -1.47889870e-09] [ 8.38830421e-29 1.47889870e-09 -9.64167871e-28] [-1.15440004e-28 -1.47889870e-09 6.80104805e-28] [-1.47889870e-09 -1.58087272e-28 -1.62602483e-42] [ 1.47889870e-09 1.95189386e-28 3.58116064e-28] [ 2.58101668e-29 -6.28635703e-28 1.47889870e-09] [-2.51649126e-28 4.99584869e-28 -1.47889870e-09] [ 1.47889870e-09 -2.32291501e-28 -3.09722002e-28] [-1.47889870e-09 -1.67766084e-28 1.80671168e-28] [ 6.45254170e-29 -1.47889870e-09 4.15701827e-28] [ 3.48437252e-28 1.47889870e-09 -4.47964535e-28] [-1.47889870e-09 -7.01713910e-29 3.30692762e-28] [ 1.47889870e-09 -3.08512150e-29 1.93576251e-28] [ 2.25838959e-28 7.44781453e-28 -1.47889870e-09] [ 2.58101668e-29 -1.73731513e-28 1.47889870e-09] [ 1.80671168e-28 1.47889870e-09 -2.02767951e-28] [ 6.45254170e-29 -1.47889870e-09 6.80256036e-28] [-1.06466938e-28 -4.06224656e-28 1.47889870e-09] [-3.22627085e-29 2.54388284e-28 -1.47889870e-09]] stress = [1.10076506e-10 1.10076506e-10 1.10076506e-10 1.07470889e-26 1.39741653e-32 3.60480171e-48] energy per atom = -5.553684377758569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0