element(s): ['Nb', 'Ni'] AFLOW prototype label: A5B_cF96_227_ef_c 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: ['11.9334', '0.78630001', '0.81015905'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni'] representative atom coordinates = [[0.91130001 0.91130001 0.91130001] [0.31484095 0. 0. ] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.9334, 0, 0], [0, 11.9334, 0], [0, 0, 11.9334]] ========================================= Step Time Energy fmax BFGS: 0 16:44:48 -642.949812 1.043236 BFGS: 1 16:44:49 -643.520760 0.863915 BFGS: 2 16:44:49 -644.722163 0.256659 BFGS: 3 16:44:49 -644.897238 0.097308 BFGS: 4 16:44:50 -644.906283 0.085776 BFGS: 5 16:44:50 -644.936855 0.063409 BFGS: 6 16:44:50 -644.937051 0.062533 BFGS: 7 16:44:50 -644.938385 0.056859 BFGS: 8 16:44:50 -644.940623 0.047725 BFGS: 9 16:44:50 -644.945302 0.032308 BFGS: 10 16:44:50 -644.949818 0.029991 BFGS: 11 16:44:51 -644.953533 0.014586 BFGS: 12 16:44:51 -644.954217 0.003101 BFGS: 13 16:44:51 -644.954275 0.000626 BFGS: 14 16:44:51 -644.954277 0.000030 BFGS: 15 16:44:51 -644.954277 0.000002 BFGS: 16 16:44:52 -644.954277 0.000000 BFGS: 17 16:44:52 -644.954277 0.000000 Minimization converged after 17 steps. Maximum force component: 7.960502933285585e-11 eV/Angstrom Maximum stress component: 1.6435286653014933e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[9.15275508e-01 9.15275508e-01 9.15275508e-01] [8.47244916e-02 5.84724492e-01 4.15275508e-01] [5.84724492e-01 4.15275508e-01 8.47244916e-02] [4.15275508e-01 8.47244916e-02 5.84724492e-01] [6.65275508e-01 1.65275508e-01 8.34724492e-01] [3.34724492e-01 3.34724492e-01 3.34724492e-01] [1.65275508e-01 8.34724492e-01 6.65275508e-01] [8.34724492e-01 6.65275508e-01 1.65275508e-01] [1.65275508e-01 6.65275508e-01 8.34724492e-01] [6.65275508e-01 8.34724492e-01 1.65275508e-01] [8.34724492e-01 1.65275508e-01 6.65275508e-01] [5.84724492e-01 8.47244916e-02 4.15275508e-01] [8.47244916e-02 4.15275508e-01 5.84724492e-01] [4.15275508e-01 5.84724492e-01 8.47244916e-02] [9.15275508e-01 4.15275508e-01 4.15275508e-01] [8.47244916e-02 8.47244916e-02 9.15275508e-01] [5.84724492e-01 9.15275508e-01 5.84724492e-01] [6.65275508e-01 6.65275508e-01 3.34724492e-01] [3.34724492e-01 8.34724492e-01 8.34724492e-01] [1.65275508e-01 3.34724492e-01 1.65275508e-01] [1.65275508e-01 1.65275508e-01 3.34724492e-01] [6.65275508e-01 3.34724492e-01 6.65275508e-01] [5.84724492e-01 5.84724492e-01 9.15275508e-01] [8.47244916e-02 9.15275508e-01 8.47244916e-02] [4.15275508e-01 9.15275508e-01 4.15275508e-01] [9.15275508e-01 8.47244916e-02 8.47244916e-02] [8.34724492e-01 3.34724492e-01 8.34724492e-01] [3.34724492e-01 6.65275508e-01 6.65275508e-01] [3.34724492e-01 1.65275508e-01 1.65275508e-01] [9.15275508e-01 5.84724492e-01 5.84724492e-01] [4.15275508e-01 4.15275508e-01 9.15275508e-01] [8.34724492e-01 8.34724492e-01 3.34724492e-01] [3.10656876e-01 1.00000000e+00 2.03887673e-32] [6.89343124e-01 5.00000000e-01 5.00000000e-01] [1.89343124e-01 5.00000000e-01 0.00000000e+00] [8.10656876e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 3.10656876e-01 0.00000000e+00] [5.00000000e-01 6.89343124e-01 5.00000000e-01] [1.00000000e+00 1.89343124e-01 5.00000000e-01] [5.00000000e-01 8.10656876e-01 8.41173186e-34] [1.00000000e+00 1.00000000e+00 3.10656876e-01] [5.00000000e-01 5.00000000e-01 6.89343124e-01] [5.00000000e-01 1.00000000e+00 1.89343124e-01] [1.00000000e+00 5.00000000e-01 8.10656876e-01] [7.50000000e-01 5.60656876e-01 7.50000000e-01] [2.50000000e-01 9.39343124e-01 2.50000000e-01] [2.50000000e-01 4.39343124e-01 7.50000000e-01] [7.50000000e-01 6.06568755e-02 2.50000000e-01] [6.06568755e-02 2.50000000e-01 7.50000000e-01] [4.39343124e-01 7.50000000e-01 2.50000000e-01] [9.39343124e-01 2.50000000e-01 2.50000000e-01] [5.60656876e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.39343124e-01] [2.50000000e-01 7.50000000e-01 6.06568755e-02] [7.50000000e-01 7.50000000e-01 5.60656876e-01] [2.50000000e-01 2.50000000e-01 9.39343124e-01] [6.06568755e-02 7.50000000e-01 2.50000000e-01] [4.39343124e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.06568755e-02 7.50000000e-01] [7.50000000e-01 4.39343124e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.06568755e-02] [2.50000000e-01 7.50000000e-01 4.39343124e-01] [1.00000000e+00 8.10656876e-01 5.00000000e-01] [5.00000000e-01 1.89343124e-01 2.20403551e-33] [1.89343124e-01 1.00000000e+00 5.00000000e-01] [8.10656876e-01 5.00000000e-01 7.14997208e-33] [5.00000000e-01 1.00000000e+00 8.10656876e-01] [1.00000000e+00 5.00000000e-01 1.89343124e-01] [3.10656876e-01 5.00000000e-01 5.00000000e-01] [6.89343124e-01 1.00000000e+00 1.22002311e-32] [1.00000000e+00 6.89343124e-01 0.00000000e+00] [5.00000000e-01 3.10656876e-01 5.00000000e-01] [9.39343124e-01 7.50000000e-01 7.50000000e-01] [5.60656876e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.39343124e-01] [2.50000000e-01 2.50000000e-01 5.60656876e-01] [2.50000000e-01 5.60656876e-01 2.50000000e-01] [7.50000000e-01 9.39343124e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.10656876e-01] [1.00000000e+00 1.00000000e+00 6.89343124e-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]] cellpar = Cell([[11.905795238546082, -9.305808921234372e-33, -2.0336767537023572e-32], [-1.3921889250148473e-33, 11.905795238546082, 1.9701317659065666e-18], [1.0269531820329835e-34, 1.9701317659065596e-18, 11.905795238546082]]) forces = [[-3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 -3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [-3.15739655e-11 3.15739655e-11 3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [-3.15739655e-11 3.15739655e-11 3.15739655e-11] [-3.15739655e-11 -3.15739655e-11 -3.15739655e-11] [ 3.15739655e-11 3.15739655e-11 3.15739655e-11] [-7.96050293e-11 6.38210750e-32 -4.89167521e-32] [ 7.96050293e-11 -2.44583761e-32 -1.83437820e-32] [ 7.96050293e-11 -1.08104111e-31 -3.05729701e-33] [-7.96050293e-11 -1.75794578e-32 -4.96810764e-32] [ 2.44583761e-32 -7.96050293e-11 -1.32079369e-29] [ 4.89167521e-32 7.96050293e-11 1.31215682e-29] [-2.59870246e-32 7.96050293e-11 1.31116320e-29] [ 2.67513488e-32 -7.96050293e-11 -1.31926504e-29] [-1.52864850e-33 -1.30497217e-29 -7.96050293e-11] [-5.88529674e-32 1.32176820e-29 7.96050293e-11] [-3.97448611e-32 1.32155801e-29 7.96050293e-11] [-5.50313461e-32 -1.32155801e-29 -7.96050293e-11] [-9.01902617e-32 -7.96050293e-11 -1.32706115e-29] [ 1.13119989e-31 7.96050293e-11 1.31972363e-29] [-9.17189102e-33 7.96050293e-11 1.31911217e-29] [-7.64324252e-32 -7.96050293e-11 -1.31666634e-29] [-7.96050293e-11 -2.44583761e-32 -4.28021581e-32] [ 7.96050293e-11 -7.03178312e-32 6.11459402e-33] [ 7.96050293e-11 1.22291880e-32 1.43692959e-31] [-7.96050293e-11 -1.22291880e-32 6.11459402e-32] [-2.44583761e-32 1.31238612e-29 7.96050293e-11] [ 6.72605342e-32 -1.31605488e-29 -7.96050293e-11] [ 2.44583761e-32 -1.31636061e-29 -7.96050293e-11] [ 4.89167521e-32 1.31788925e-29 7.96050293e-11] [-7.96050293e-11 -3.05729701e-33 1.35976551e-43] [ 7.96050293e-11 5.80886432e-32 5.92351295e-32] [ 6.11459402e-32 -7.96050293e-11 -1.31467909e-29] [-3.05729701e-32 7.96050293e-11 1.31758352e-29] [ 2.44583761e-32 -1.32033509e-29 -7.96050293e-11] [ 4.20378339e-32 1.32339239e-29 7.96050293e-11] [ 1.22291880e-32 -7.96050293e-11 -1.30810590e-29] [-1.22291880e-32 7.96050293e-11 1.32644969e-29] [ 7.96050293e-11 -3.66875641e-32 3.66875641e-32] [-7.96050293e-11 6.22209005e-44 5.50313461e-32] [ 1.22291880e-32 -1.32216947e-29 -7.96050293e-11] [ 9.17189102e-32 1.32446244e-29 7.96050293e-11] [-7.96050293e-11 4.28021581e-32 1.98724306e-32] [ 7.96050293e-11 -3.05729701e-32 6.64962099e-32] [ 3.51589156e-32 7.96050293e-11 1.30810590e-29] [ 1.26113502e-32 -7.96050293e-11 -1.31483196e-29] [ 7.96050293e-11 1.83437820e-32 9.01902617e-32] [-7.96050293e-11 2.44583761e-32 4.28021581e-32] [ 2.14010791e-32 1.31880644e-29 7.96050293e-11] [-9.17189102e-32 -1.31666634e-29 -7.96050293e-11] [-3.97448611e-32 -7.96050293e-11 -1.31238612e-29] [-6.11459402e-33 7.96050293e-11 1.31422050e-29] [ 3.05729701e-32 -1.31636061e-29 -7.96050293e-11] [-3.05729701e-32 1.31911217e-29 7.96050293e-11] [-3.43945913e-32 3.66875641e-32 3.66875641e-32] [ 6.11459402e-32 8.56043162e-32 -6.11459402e-33] [ 9.47762073e-32 2.47641058e-31 2.93500513e-31] [-3.36302671e-32 5.19740491e-32 -2.07896197e-31] [-7.64324252e-32 -3.21016186e-32 -4.89167521e-32] [ 2.44583761e-32 3.97448611e-32 3.48531859e-31] [-4.28021581e-32 -1.37578365e-31 1.03948098e-31] [-6.11459402e-33 6.26745887e-32 4.89167521e-32] [-1.22291880e-32 -4.28021581e-32 -6.11459402e-32] [ 6.72605342e-32 1.31463771e-31 -1.22291880e-31] [ 1.22291880e-31 1.34521068e-31 -3.66875641e-32] [-1.22291880e-32 2.14010791e-32 -4.66237794e-32] [-6.11459402e-33 7.03178312e-32 3.66875641e-32] [-3.05729701e-32 -9.17189102e-32 -1.65094038e-31] [-6.57318857e-32 -1.43692959e-31 -3.66875641e-32] [ 3.05729701e-32 3.51589156e-32 8.56043162e-32]] stress = [ 1.64352867e-11 1.64352867e-11 1.64352867e-11 -1.32421192e-27 -2.67276471e-51 -5.56305950e-61] energy per atom = -6.718273714007786 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0