element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0211', '1.2156872', '0.64900192', '0.14827124']
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.        ]
 [0.33333333 0.66666667 0.35099808]
 [0.33333333 0.66666667 0.85172876]]
spacegroup =  164
cell =  [[4.0211, 0, 0], [-2.01055, 3.4823747511576, 0], [0, 0, 4.8884]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:35:35      -20.719934         0.412587
BFGS:    1 16:35:35      -20.724114         0.369083
BFGS:    2 16:35:35      -20.738147         0.141036
BFGS:    3 16:35:35      -20.739026         0.117061
BFGS:    4 16:35:35      -20.740313         0.062268
BFGS:    5 16:35:35      -20.740545         0.049615
BFGS:    6 16:35:35      -20.740687         0.033416
BFGS:    7 16:35:35      -20.740829         0.029985
BFGS:    8 16:35:35      -20.740968         0.024428
BFGS:    9 16:35:35      -20.741022         0.013575
BFGS:   10 16:35:35      -20.741034         0.008593
BFGS:   11 16:35:35      -20.741040         0.009338
BFGS:   12 16:35:35      -20.741047         0.007444
BFGS:   13 16:35:35      -20.741053         0.003400
BFGS:   14 16:35:35      -20.741054         0.000824
BFGS:   15 16:35:35      -20.741054         0.000139
BFGS:   16 16:35:35      -20.741054         0.000012
BFGS:   17 16:35:35      -20.741054         0.000001
BFGS:   18 16:35:35      -20.741054         0.000000
BFGS:   19 16:35:35      -20.741054         0.000000
Minimization converged after 19 steps.
Maximum force component: 2.310171572810805e-09 eV/Angstrom
Maximum stress component: 4.1906532889803047e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Ni', 'Ni']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.34754996]
 [0.66666667 0.33333333 0.65245004]
 [0.33333333 0.66666667 0.84726104]
 [0.66666667 0.33333333 0.15273896]]
cellpar =  Cell([[4.030653490402881, 1.7833894684719038e-18, -1.0465352262669242e-37], [-2.0153267452014405, 3.4906483165413107, -3.7740412815467915e-37], [4.7212282756319744e-36, 3.86878247769405e-36, 4.958219847495523]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-6.62421867e-32  1.14734833e-31  2.31017157e-09]
 [-2.19975065e-45 -1.80257261e-45 -2.31017157e-09]
 [-1.23783016e-45 -1.01433257e-45 -1.29996554e-09]
 [ 6.62421867e-32  1.14734833e-31  1.29996554e-09]]
stress =  [ 4.19065329e-11  4.19065329e-11  2.08642548e-11  4.74785367e-34
  8.22352378e-34 -1.29090146e-27]
energy per atom =  -4.133269575952658
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0