element(s):
['Al', 'Ni']
AFLOW prototype label:
A4B3_cI112_230_af_g
Parameter names:
['a', 'x2', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.3441', '0.74197065', '0.3690198']
model name:
EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.74197065 0. 0.25 ]
[0.125 0.3690198 0.8809802 ]]
spacegroup = 230
cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]]
=========================================
Step Time Energy fmax
BFGS: 0 18:24:42 -475.933688 0.2594
BFGS: 1 18:24:42 -475.993452 0.2503
BFGS: 2 18:24:42 -476.058102 0.2282
BFGS: 3 18:24:42 -476.060516 0.2263
BFGS: 4 18:24:43 -476.091315 0.2029
BFGS: 5 18:24:43 -476.118946 0.1807
BFGS: 6 18:24:43 -476.143837 0.1592
BFGS: 7 18:24:43 -476.165915 0.1383
BFGS: 8 18:24:43 -476.185106 0.1179
BFGS: 9 18:24:43 -476.201418 0.0978
BFGS: 10 18:24:43 -476.214931 0.0780
BFGS: 11 18:24:43 -476.225784 0.0586
BFGS: 12 18:24:43 -476.234165 0.0459
BFGS: 13 18:24:43 -476.240329 0.0396
BFGS: 14 18:24:43 -476.244662 0.0333
BFGS: 15 18:24:43 -476.247666 0.0324
BFGS: 16 18:24:43 -476.250239 0.0262
BFGS: 17 18:24:43 -476.253302 0.0139
BFGS: 18 18:24:43 -476.254232 0.0051
BFGS: 19 18:24:43 -476.254353 0.0008
BFGS: 20 18:24:43 -476.254357 0.0001
BFGS: 21 18:24:43 -476.254357 0.0000
BFGS: 22 18:24:43 -476.254357 0.0000
BFGS: 23 18:24:43 -476.254357 0.0000
BFGS: 24 18:24:44 -476.254357 0.0000
BFGS: 25 18:24:44 -476.254357 0.0000
Minimization converged after 25 steps.
Maximum force component: 6.984873547382167e-09 eV/Angstrom
Maximum stress component: 2.888596491266641e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[5.77778983e-34 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.77778983e-34 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.41418780e-01 0.00000000e+00 2.50000000e-01]
[7.58581220e-01 0.00000000e+00 7.50000000e-01]
[2.58581220e-01 5.00000000e-01 2.50000000e-01]
[2.41418780e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 7.41418780e-01 0.00000000e+00]
[7.50000000e-01 7.58581220e-01 0.00000000e+00]
[2.50000000e-01 2.58581220e-01 5.00000000e-01]
[7.50000000e-01 2.41418780e-01 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 7.41418780e-01]
[7.76803033e-33 7.50000000e-01 7.58581220e-01]
[5.00000000e-01 2.50000000e-01 2.58581220e-01]
[5.00000000e-01 7.50000000e-01 2.41418780e-01]
[7.50000000e-01 9.91418780e-01 7.58148896e-33]
[7.50000000e-01 8.58121964e-03 5.00000000e-01]
[2.50000000e-01 5.08581220e-01 1.89985802e-34]
[2.50000000e-01 4.91418780e-01 5.00000000e-01]
[4.91418780e-01 5.00000000e-01 2.50000000e-01]
[5.08581220e-01 4.81455686e-33 2.50000000e-01]
[8.58121964e-03 5.00000000e-01 7.50000000e-01]
[9.91418780e-01 4.17704895e-33 7.50000000e-01]
[5.45685243e-33 2.50000000e-01 5.08581220e-01]
[5.00000000e-01 2.50000000e-01 4.91418780e-01]
[5.45671797e-33 7.50000000e-01 9.91418780e-01]
[5.00000000e-01 7.50000000e-01 8.58121964e-03]
[2.58581220e-01 0.00000000e+00 7.50000000e-01]
[2.41418780e-01 0.00000000e+00 2.50000000e-01]
[7.41418780e-01 5.00000000e-01 7.50000000e-01]
[7.58581220e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.58581220e-01 0.00000000e+00]
[2.50000000e-01 2.41418780e-01 0.00000000e+00]
[7.50000000e-01 7.41418780e-01 5.00000000e-01]
[2.50000000e-01 7.58581220e-01 5.00000000e-01]
[2.88874281e-33 7.50000000e-01 2.58581220e-01]
[1.39307826e-32 2.50000000e-01 2.41418780e-01]
[5.00000000e-01 7.50000000e-01 7.41418780e-01]
[5.00000000e-01 2.50000000e-01 7.58581220e-01]
[7.50000000e-01 5.08581220e-01 5.00000000e-01]
[7.50000000e-01 4.91418780e-01 0.00000000e+00]
[2.50000000e-01 9.91418780e-01 5.00000000e-01]
[2.50000000e-01 8.58121964e-03 1.24925560e-34]
[8.58121964e-03 0.00000000e+00 2.50000000e-01]
[9.91418780e-01 5.00000000e-01 2.50000000e-01]
[4.91418780e-01 0.00000000e+00 7.50000000e-01]
[5.08581220e-01 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 9.91418780e-01]
[0.00000000e+00 2.50000000e-01 8.58121964e-03]
[5.00000000e-01 7.50000000e-01 5.08581220e-01]
[0.00000000e+00 7.50000000e-01 4.91418780e-01]
[1.25000000e-01 3.69744408e-01 8.80255592e-01]
[3.75000000e-01 6.30255592e-01 3.80255592e-01]
[8.75000000e-01 8.69744408e-01 6.19744408e-01]
[6.25000000e-01 1.30255592e-01 1.19744408e-01]
[8.80255592e-01 1.25000000e-01 3.69744408e-01]
[3.80255592e-01 3.75000000e-01 6.30255592e-01]
[6.19744408e-01 8.75000000e-01 8.69744408e-01]
[1.19744408e-01 6.25000000e-01 1.30255592e-01]
[3.69744408e-01 8.80255592e-01 1.25000000e-01]
[6.30255592e-01 3.80255592e-01 3.75000000e-01]
[8.69744408e-01 6.19744408e-01 8.75000000e-01]
[1.30255592e-01 1.19744408e-01 6.25000000e-01]
[1.19744408e-01 3.75000000e-01 3.69744408e-01]
[3.80255592e-01 6.25000000e-01 8.69744408e-01]
[6.19744408e-01 1.25000000e-01 6.30255592e-01]
[8.80255592e-01 8.75000000e-01 1.30255592e-01]
[8.75000000e-01 1.30255592e-01 8.80255592e-01]
[1.25000000e-01 6.30255592e-01 6.19744408e-01]
[6.25000000e-01 8.69744408e-01 3.80255592e-01]
[3.75000000e-01 3.69744408e-01 1.19744408e-01]
[6.30255592e-01 6.19744408e-01 1.25000000e-01]
[1.30255592e-01 8.80255592e-01 8.75000000e-01]
[3.69744408e-01 1.19744408e-01 3.75000000e-01]
[8.69744408e-01 3.80255592e-01 6.25000000e-01]
[8.75000000e-01 6.30255592e-01 1.19744408e-01]
[6.25000000e-01 3.69744408e-01 6.19744408e-01]
[1.25000000e-01 1.30255592e-01 3.80255592e-01]
[3.75000000e-01 8.69744408e-01 8.80255592e-01]
[1.19744408e-01 8.75000000e-01 6.30255592e-01]
[6.19744408e-01 6.25000000e-01 3.69744408e-01]
[3.80255592e-01 1.25000000e-01 1.30255592e-01]
[8.80255592e-01 3.75000000e-01 8.69744408e-01]
[6.30255592e-01 1.19744408e-01 8.75000000e-01]
[3.69744408e-01 6.19744408e-01 6.25000000e-01]
[1.30255592e-01 3.80255592e-01 1.25000000e-01]
[8.69744408e-01 8.80255592e-01 3.75000000e-01]
[3.75000000e-01 1.30255592e-01 6.19744408e-01]
[1.25000000e-01 8.69744408e-01 1.19744408e-01]
[6.25000000e-01 6.30255592e-01 8.80255592e-01]
[8.75000000e-01 3.69744408e-01 3.80255592e-01]
[6.19744408e-01 3.75000000e-01 1.30255592e-01]
[1.19744408e-01 1.25000000e-01 8.69744408e-01]
[8.80255592e-01 6.25000000e-01 6.30255592e-01]
[3.80255592e-01 8.75000000e-01 3.69744408e-01]
[1.30255592e-01 6.19744408e-01 3.75000000e-01]
[8.69744408e-01 1.19744408e-01 1.25000000e-01]
[6.30255592e-01 8.80255592e-01 6.25000000e-01]
[3.69744408e-01 3.80255592e-01 8.75000000e-01]]
cellpar = Cell([[11.404384791316522, 4.5707664071054853e-32, 9.192539968175559e-34], [1.2383833351951398e-32, 11.404384791316522, -6.68200376871345e-20], [-9.168829620635336e-34, -6.682003768713277e-20, 11.404384791316522]])
forces = [[-2.34283159e-32 -9.37132636e-32 -3.74853055e-31]
[-2.34283159e-31 9.37132636e-32 -2.81139791e-31]
[-2.84068330e-31 8.19991057e-32 -2.34283159e-32]
[ 3.74853055e-31 9.01990163e-31 -3.74853055e-31]
[-1.87426527e-31 -4.68566318e-31 -2.34283159e-31]
[ 9.37132636e-32 7.02849477e-32 -5.62279582e-31]
[-5.65072753e-65 -4.11810277e-51 7.02849477e-31]
[-1.40569895e-31 9.37132636e-32 -6.55992846e-31]
[ 9.37132636e-32 2.34283159e-32 -4.80280476e-31]
[ 5.27137108e-31 -3.51424739e-31 -2.81139791e-31]
[-9.37132636e-32 1.17141580e-32 -8.66847689e-31]
[-1.28855738e-31 -8.90276005e-31 7.02849477e-32]
[ 9.37132636e-32 3.27996423e-31 -6.55992846e-31]
[ 7.02849477e-32 2.34283159e-31 3.27996423e-31]
[-4.68566318e-31 -3.51424739e-31 -1.40569895e-31]
[ 4.68566318e-32 1.52284053e-31 4.21709686e-31]
[ 6.98487355e-09 5.85707898e-32 5.85707898e-31]
[-6.98487355e-09 3.04568107e-31 1.05427422e-31]
[-6.98487355e-09 -1.41741311e-30 -9.37132636e-32]
[ 6.98487355e-09 -3.51424738e-32 -1.69855290e-31]
[ 2.69425633e-31 6.98487355e-09 -4.09254442e-29]
[ 1.87426527e-31 -6.98487355e-09 4.11128708e-29]
[-5.27137108e-32 -6.98487355e-09 4.06443044e-29]
[-2.10854843e-31 6.98487355e-09 -4.09723009e-29]
[-3.42639120e-31 -4.07145894e-29 6.98487355e-09]
[ 6.32564530e-31 4.08551593e-29 -6.98487355e-09]
[-1.03084590e-30 4.10133004e-29 -6.98487355e-09]
[ 3.63138897e-31 -4.10894424e-29 6.98487355e-09]
[-1.17141580e-31 6.98487355e-09 -4.08785876e-29]
[ 7.73134425e-31 -6.98487355e-09 4.08200168e-29]
[ 4.91994634e-31 -6.98487355e-09 4.08317310e-29]
[ 3.98281371e-31 6.98487355e-09 -4.06677327e-29]
[ 6.98487355e-09 7.14563635e-31 4.45138002e-31]
[-6.98487355e-09 -4.68566319e-32 -2.16711922e-31]
[-6.98487355e-09 -4.68566318e-31 7.78991504e-31]
[ 6.98487355e-09 -3.27996423e-31 -1.46426974e-31]
[-2.22569001e-31 3.99414550e-29 -6.98487355e-09]
[ 4.68566318e-31 -4.04920204e-29 6.98487355e-09]
[-2.63568554e-31 -4.06911611e-29 6.98487355e-09]
[-2.81139791e-31 4.09313013e-29 -6.98487355e-09]
[-6.98487355e-09 -9.37132637e-32 1.40569895e-31]
[ 6.98487355e-09 2.81139791e-31 -1.40569895e-31]
[ 6.98487355e-09 2.10854843e-31 -5.85707898e-32]
[-6.98487355e-09 -2.79946932e-41 3.27996423e-31]
[ 9.37132636e-32 -6.98487355e-09 4.08317310e-29]
[-1.87426527e-31 6.98487355e-09 -4.10191575e-29]
[ 9.37132637e-32 6.98487355e-09 -4.07380177e-29]
[ 3.98281370e-31 -6.98487355e-09 4.09371584e-29]
[ 7.02849477e-32 4.07380177e-29 -6.98487355e-09]
[-9.37132636e-32 -4.06911611e-29 6.98487355e-09]
[ 2.81139791e-31 -4.05974478e-29 6.98487355e-09]
[ 5.61565719e-43 4.07145894e-29 -6.98487355e-09]
[-2.34283159e-32 -6.98487355e-09 4.09605867e-29]
[-2.34283159e-31 6.98487355e-09 -4.09254442e-29]
[-4.68566318e-31 6.98487355e-09 -4.08683377e-29]
[-3.51424739e-31 -6.98487355e-09 4.12768690e-29]
[-6.98487355e-09 -4.68566319e-32 -3.74853055e-31]
[ 6.98487355e-09 4.21709686e-31 -3.27996423e-31]
[ 6.98487355e-09 1.87426527e-31 -2.34283159e-32]
[-6.98487355e-09 -3.45567660e-31 -5.85707898e-33]
[ 4.21709686e-31 -4.12885831e-29 6.98487355e-09]
[-8.49276452e-32 4.06970181e-29 -6.98487355e-09]
[ 4.68566318e-32 4.08785876e-29 -6.98487355e-09]
[ 4.68566318e-31 -4.09254442e-29 6.98487355e-09]
[-3.00724399e-31 -2.52248462e-09 2.52248462e-09]
[-5.62279582e-31 2.52248462e-09 2.52248462e-09]
[ 8.43419373e-31 -2.52248462e-09 -2.52248462e-09]
[ 3.27996423e-31 2.52248462e-09 -2.52248462e-09]
[ 2.52248462e-09 1.48733371e-29 -2.52248462e-09]
[ 2.52248462e-09 -1.53243322e-29 2.52248462e-09]
[-2.52248462e-09 1.47796239e-29 -2.52248462e-09]
[-2.52248462e-09 -1.47327672e-29 2.52248462e-09]
[-2.52248462e-09 2.52248462e-09 -1.46859106e-29]
[ 2.52248462e-09 2.52248462e-09 -1.55761866e-29]
[-2.52248462e-09 -2.52248462e-09 1.51544769e-29]
[ 2.52248462e-09 -2.52248462e-09 1.49436221e-29]
[-2.52248462e-09 1.45336265e-29 -2.52248462e-09]
[ 2.52248462e-09 1.49436221e-29 -2.52248462e-09]
[-2.52248462e-09 -1.45921973e-29 2.52248462e-09]
[ 2.52248462e-09 -1.52247619e-29 2.52248462e-09]
[ 9.37132636e-32 2.52248462e-09 2.52248462e-09]
[ 2.29890350e-31 2.52248462e-09 -2.52248462e-09]
[-2.10854843e-31 -2.52248462e-09 2.52248462e-09]
[ 2.81139791e-31 -2.52248462e-09 -2.52248462e-09]
[ 2.52248462e-09 -2.52248462e-09 1.50197641e-29]
[ 2.52248462e-09 2.52248462e-09 -1.52481902e-29]
[-2.52248462e-09 -2.52248462e-09 1.37956346e-29]
[-2.52248462e-09 2.52248462e-09 -1.46390540e-29]
[-7.14563635e-31 2.52248462e-09 -2.52248462e-09]
[-2.53632323e-42 -2.52248462e-09 -2.52248462e-09]
[ 1.01034612e-30 2.52248462e-09 2.52248462e-09]
[ 1.87426527e-31 -2.52248462e-09 2.52248462e-09]
[-2.52248462e-09 -1.52013335e-29 2.52248462e-09]
[-2.52248462e-09 1.49553362e-29 -2.52248462e-09]
[ 2.52248462e-09 -1.47796239e-29 2.52248462e-09]
[ 2.52248462e-09 1.33329253e-29 -2.52248462e-09]
[ 2.52248462e-09 -2.52248462e-09 1.51544769e-29]
[-2.52248462e-09 -2.52248462e-09 1.45453407e-29]
[ 2.52248462e-09 2.52248462e-09 -1.50607636e-29]
[-2.52248462e-09 2.52248462e-09 -1.43813425e-29]
[ 9.37132636e-32 2.52248462e-09 -2.52248462e-09]
[-9.37132636e-31 -2.52248462e-09 -2.52248462e-09]
[ 7.96562741e-31 2.52248462e-09 2.52248462e-09]
[ 4.68566318e-31 -2.52248462e-09 2.52248462e-09]
[-2.52248462e-09 -1.43344859e-29 2.52248462e-09]
[-2.52248462e-09 1.46859106e-29 -2.52248462e-09]
[ 2.52248462e-09 -1.51076203e-29 2.52248462e-09]
[ 2.52248462e-09 1.56698999e-29 -2.52248462e-09]
[ 2.52248462e-09 -2.52248462e-09 1.37956346e-29]
[-2.52248462e-09 -2.52248462e-09 1.51076203e-29]
[ 2.52248462e-09 2.52248462e-09 -1.47561955e-29]
[-2.52248462e-09 2.52248462e-09 -1.54356167e-29]]
stress = [ 2.88859649e-10 2.88859649e-10 2.88859649e-10 3.60203381e-30
-1.26361703e-34 8.57726241e-55]
energy per atom = -4.2369674815473815
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0