element(s):
['Al', 'Ni']
AFLOW prototype label:
A3B5_oC16_65_ah_bej
Parameter names:
['a', 'b/a', 'c/a', 'x4', 'y5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272']
model name:
EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Ni', 'Ni', 'Ni']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.71933153 0.         0.5       ]
 [0.5        0.         0.        ]
 [0.25       0.25       0.        ]
 [0.         0.77797272 0.5       ]]
spacegroup =  65
cell =  [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:08:15      -73.182661         0.284230
BFGS:    1 09:08:15      -73.190598         0.274249
BFGS:    2 09:08:15      -73.253961         0.226010
BFGS:    3 09:08:15      -73.264834         0.180891
BFGS:    4 09:08:15      -73.267136         0.171152
BFGS:    5 09:08:15      -73.272059         0.138050
BFGS:    6 09:08:15      -73.272578         0.135630
BFGS:    7 09:08:15      -73.279100         0.100142
BFGS:    8 09:08:15      -73.284355         0.121970
BFGS:    9 09:08:15      -73.289188         0.124273
BFGS:   10 09:08:15      -73.293438         0.108477
BFGS:   11 09:08:15      -73.296793         0.128545
BFGS:   12 09:08:15      -73.299083         0.145737
BFGS:   13 09:08:15      -73.300472         0.155121
BFGS:   14 09:08:15      -73.301816         0.153509
BFGS:   15 09:08:15      -73.304994         0.135450
BFGS:   16 09:08:15      -73.308937         0.097784
BFGS:   17 09:08:15      -73.312442         0.063757
BFGS:   18 09:08:15      -73.313304         0.028051
BFGS:   19 09:08:16      -73.313470         0.021893
BFGS:   20 09:08:16      -73.313492         0.019650
BFGS:   21 09:08:16      -73.313511         0.017508
BFGS:   22 09:08:16      -73.313561         0.018572
BFGS:   23 09:08:16      -73.313655         0.017709
BFGS:   24 09:08:16      -73.313790         0.012504
BFGS:   25 09:08:16      -73.313887         0.006188
BFGS:   26 09:08:16      -73.313915         0.001962
BFGS:   27 09:08:16      -73.313917         0.000260
BFGS:   28 09:08:16      -73.313918         0.000105
BFGS:   29 09:08:16      -73.313918         0.000049
BFGS:   30 09:08:16      -73.313918         0.000009
BFGS:   31 09:08:16      -73.313918         0.000001
BFGS:   32 09:08:16      -73.313918         0.000000
BFGS:   33 09:08:16      -73.313918         0.000000
Minimization converged after 33 steps.
Maximum force component: 4.117266776799354e-09 eV/Angstrom
Maximum stress component: 2.9803213893627316e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [7.27688979e-01 0.00000000e+00 5.00000000e-01]
 [2.72311021e-01 0.00000000e+00 5.00000000e-01]
 [2.27688979e-01 5.00000000e-01 5.00000000e-01]
 [7.72311021e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.32747437e-54 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 8.34599016e-37]
 [7.50000000e-01 7.50000000e-01 0.00000000e+00]
 [7.50000000e-01 2.50000000e-01 0.00000000e+00]
 [2.50000000e-01 7.50000000e-01 2.63384214e-37]
 [1.61802665e-38 7.70933891e-01 5.00000000e-01]
 [0.00000000e+00 2.29066109e-01 5.00000000e-01]
 [5.00000000e-01 2.70933891e-01 5.00000000e-01]
 [5.00000000e-01 7.29066109e-01 5.00000000e-01]]
cellpar =  Cell([[7.538041005813467, 1.0854834310932846e-37, 0.0], [-7.054970801065102e-37, 6.275322361189157, 0.0], [0.0, 0.0, 3.77840634912964]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.11726678e-09  5.92889434e-47  0.00000000e+00]
 [-4.11726678e-09 -5.92889434e-47  0.00000000e+00]
 [ 4.11726678e-09  5.92889434e-47  0.00000000e+00]
 [-4.11726678e-09 -5.92889434e-47  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.81181381e-30  5.80119900e-32  0.00000000e+00]
 [-1.67244352e-30 -1.35361310e-31  0.00000000e+00]
 [ 1.11496235e-30 -5.80119900e-32  0.00000000e+00]
 [-1.39370293e-30  3.86746600e-32  0.00000000e+00]
 [-9.91165069e-47  8.81630909e-10  0.00000000e+00]
 [-2.32283822e-32 -8.81630909e-10  0.00000000e+00]
 [-9.91165069e-47  8.81630909e-10  0.00000000e+00]
 [ 9.91165069e-47 -8.81630909e-10  0.00000000e+00]]
stress =  [-2.18292491e-10 -2.98032139e-10 -2.92169991e-10  0.00000000e+00
  0.00000000e+00 -1.32051304e-48]
energy per atom =  -4.568028323865581
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0