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 17:19:41 -532.995519 0.1353 BFGS: 1 17:19:41 -533.004428 0.1305 BFGS: 2 17:19:41 -533.112520 0.0959 BFGS: 3 17:19:41 -533.114636 0.1021 BFGS: 4 17:19:41 -533.115313 0.1011 BFGS: 5 17:19:41 -533.124715 0.0843 BFGS: 6 17:19:41 -533.127831 0.0782 BFGS: 7 17:19:41 -533.131695 0.0698 BFGS: 8 17:19:41 -533.136258 0.0583 BFGS: 9 17:19:41 -533.143553 0.0482 BFGS: 10 17:19:42 -533.150261 0.0282 BFGS: 11 17:19:42 -533.153325 0.0081 BFGS: 12 17:19:42 -533.153676 0.0017 BFGS: 13 17:19:42 -533.153700 0.0002 BFGS: 14 17:19:42 -533.153700 0.0000 BFGS: 15 17:19:42 -533.153700 0.0000 BFGS: 16 17:19:42 -533.153700 0.0000 BFGS: 17 17:19:42 -533.153700 0.0000 Minimization converged after 17 steps. Maximum force component: 2.0057103702882587e-09 eV/Angstrom Maximum stress component: 1.0979612836364226e-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([[12.269352538496353, -9.92591532473513e-33, 2.339862984537383e-33], [-3.180258449785783e-33, 12.269352538496353, -1.2542356837392374e-18], [-1.5305594323767023e-33, -1.2542356837392307e-18, 12.269352538496353]]) forces = [[-2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 -2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [-2.00571037e-09 2.00571037e-09 2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [-2.00571037e-09 2.00571037e-09 2.00571037e-09] [-2.00571037e-09 -2.00571037e-09 -2.00571037e-09] [ 2.00571037e-09 2.00571037e-09 2.00571037e-09] [ 1.29050834e-29 -2.58101668e-29 1.54861001e-28] [-5.69910281e-62 2.32291501e-28 -2.58101668e-29] [-5.16203336e-29 3.74247419e-28 3.20610666e-28] [ 1.81477735e-28 3.87152502e-29 2.83911835e-28] [-2.06481334e-28 7.74305004e-29 1.54861001e-28] [-3.22627085e-29 3.87152502e-29 -2.45196585e-28] [-6.45254170e-29 -9.03355838e-29 -3.72634283e-28] [ 5.16203336e-29 9.67881255e-29 2.61327939e-28] [-2.25838959e-28 -2.58101668e-29 -4.83940627e-29] [ 9.03355838e-29 -1.29050834e-29 -1.29050834e-28] [-3.22627085e-29 1.54861001e-28 -6.45254170e-30] [ 3.87152502e-29 -1.29050834e-28 1.80671168e-28] [-2.25838959e-29 1.04853803e-29 1.87123709e-28] [ 2.54875397e-28 1.22598292e-28 3.00043189e-28] [ 1.54861001e-28 1.12919480e-28 6.45254170e-29] [-1.29050834e-29 3.06495731e-29 1.46795324e-28] [ 1.47535219e-09 2.81492132e-28 1.93576251e-28] [-1.47535219e-09 -2.37130907e-28 -2.32291501e-28] [-1.47535219e-09 -1.27437699e-28 5.80728753e-29] [ 1.47535219e-09 1.73412058e-29 1.59700407e-28] [-2.19386418e-28 1.47535219e-09 8.14734889e-29] [ 4.58130461e-28 -1.47535219e-09 3.82706230e-28] [ 3.82416371e-43 -1.47535219e-09 8.62925953e-29] [-1.29050834e-28 1.47535219e-09 -2.47606138e-28] [-7.74305004e-29 -1.50818012e-28 1.47535219e-09] [ 1.41955917e-28 2.41153596e-28 -1.47535219e-09] [ 1.84045100e-43 2.54058680e-28 -1.47535219e-09] [-2.58101668e-29 4.04298849e-30 1.47535219e-09] [-2.32291501e-28 1.47535219e-09 -3.63751888e-28] [ 1.22598292e-28 -1.47535219e-09 -5.24370512e-29] [ 1.03240667e-28 -1.47535219e-09 3.18584097e-28] [-2.96816918e-28 1.47535219e-09 -4.11248034e-29] [ 1.47535219e-09 -1.93576251e-29 8.71093129e-29] [-1.47535219e-09 -1.41955917e-28 -9.03355838e-29] [-1.47535219e-09 -3.09722002e-28 -2.58101668e-29] [ 1.47535219e-09 -2.58101668e-29 -1.41955917e-28] [ 1.98415657e-28 -7.34078118e-29 -1.47535219e-09] [-5.16203336e-29 6.85684055e-29 1.47535219e-09] [ 2.58101668e-29 -1.89533263e-28 1.47535219e-09] [-2.51649126e-28 2.25022242e-28 -1.47535219e-09] [ 1.47535219e-09 1.67766084e-28 -1.29050834e-28] [-1.47535219e-09 -2.90364376e-28 1.61313542e-30] [ 3.93605044e-28 1.47535219e-09 -1.41139200e-28] [ 2.22612689e-28 -1.47535219e-09 4.47634931e-28] [-1.41955917e-28 4.92107804e-29 1.47535219e-09] [-4.64583002e-28 -1.58903989e-28 -1.47535219e-09] [ 7.74305004e-29 1.47535219e-09 -2.52445544e-28] [-2.27452095e-28 -1.47535219e-09 8.46794599e-29] [-1.47535219e-09 1.87123709e-28 -1.70992355e-28] [ 1.47535219e-09 3.48437252e-28 2.71006751e-28] [ 3.33919033e-28 -1.70175637e-28 1.47535219e-09] [ 8.87224484e-29 -1.07283656e-28 -1.47535219e-09] [ 1.47535219e-09 -1.41955917e-28 1.93576251e-28] [-1.47535219e-09 1.41955917e-28 -9.03355838e-29] [-1.61313542e-28 -1.47535219e-09 1.31460387e-28] [-2.58101668e-28 1.47535219e-09 1.69480719e-29] [-1.47535219e-09 1.56474136e-28 -4.35546565e-29] [ 1.47535219e-09 -1.48408459e-28 1.48408459e-28] [ 5.16203336e-29 9.91976787e-29 -1.47535219e-09] [-3.87152502e-29 1.26641281e-28 1.47535219e-09] [ 3.16174543e-28 1.47535219e-09 2.36334490e-28] [-3.71021148e-28 -1.47535219e-09 3.57299347e-28] [ 1.29050834e-29 -2.41153596e-28 1.47535219e-09] [-2.01641928e-31 4.82925634e-30 -1.47535219e-09]] stress = [ 1.09796128e-10 1.09796128e-10 1.09796128e-10 -2.25199756e-27 -1.11793322e-31 9.06898150e-49] energy per atom = -5.553684377757082 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0