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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000
==== 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 10:14:43      -73.182661         0.284230
BFGS:    1 10:14:44      -73.190598         0.274249
BFGS:    2 10:14:44      -73.253961         0.226010
BFGS:    3 10:14:44      -73.264835         0.180892
BFGS:    4 10:14:45      -73.267136         0.171153
BFGS:    5 10:14:45      -73.272059         0.138050
BFGS:    6 10:14:45      -73.272578         0.135630
BFGS:    7 10:14:45      -73.279100         0.100143
BFGS:    8 10:14:45      -73.284354         0.121985
BFGS:    9 10:14:45      -73.289188         0.124286
BFGS:   10 10:14:45      -73.293438         0.108477
BFGS:   11 10:14:45      -73.296793         0.128546
BFGS:   12 10:14:45      -73.299083         0.145738
BFGS:   13 10:14:45      -73.300472         0.155119
BFGS:   14 10:14:45      -73.301816         0.153508
BFGS:   15 10:14:45      -73.304994         0.135452
BFGS:   16 10:14:45      -73.308936         0.097790
BFGS:   17 10:14:45      -73.312442         0.063754
BFGS:   18 10:14:45      -73.313304         0.028048
BFGS:   19 10:14:45      -73.313470         0.021893
BFGS:   20 10:14:46      -73.313492         0.019650
BFGS:   21 10:14:46      -73.313511         0.017508
BFGS:   22 10:14:46      -73.313561         0.018570
BFGS:   23 10:14:46      -73.313655         0.017705
BFGS:   24 10:14:46      -73.313790         0.012500
BFGS:   25 10:14:46      -73.313887         0.006183
BFGS:   26 10:14:46      -73.313915         0.001961
BFGS:   27 10:14:46      -73.313918         0.000260
BFGS:   28 10:14:46      -73.313918         0.000105
BFGS:   29 10:14:47      -73.313918         0.000049
BFGS:   30 10:14:47      -73.313918         0.000009
BFGS:   31 10:14:47      -73.313918         0.000001
BFGS:   32 10:14:47      -73.313918         0.000000
BFGS:   33 10:14:47      -73.313918         0.000000
Minimization converged after 33 steps.
Maximum force component: 4.107165112964537e-09 eV/Angstrom
Maximum stress component: 2.9725111525493596e-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]
 [7.27688977e-01 3.14033316e-35 5.00000000e-01]
 [2.72311023e-01 0.00000000e+00 5.00000000e-01]
 [2.27688977e-01 5.00000000e-01 5.00000000e-01]
 [7.72311023e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.33098971e-53 0.00000000e+00]
 [3.87811163e-53 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 0.00000000e+00]
 [7.50000000e-01 7.50000000e-01 3.53840732e-37]
 [7.50000000e-01 2.50000000e-01 3.23077298e-37]
 [2.50000000e-01 7.50000000e-01 0.00000000e+00]
 [0.00000000e+00 7.70933892e-01 5.00000000e-01]
 [0.00000000e+00 2.29066108e-01 5.00000000e-01]
 [5.00000000e-01 2.70933892e-01 5.00000000e-01]
 [5.00000000e-01 7.29066108e-01 5.00000000e-01]]
cellpar =  Cell([[7.538040873599905, -5.032693887660209e-37, 0.0], [-7.0078347286271e-37, 6.275322517163067, 0.0], [0.0, 0.0, 3.7784063045167207]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.10716511e-09 -2.74210569e-46  0.00000000e+00]
 [-4.10716511e-09  2.74210569e-46  0.00000000e+00]
 [ 4.10716511e-09 -9.66866524e-33  0.00000000e+00]
 [-4.10716511e-09  1.93373305e-32  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.39370291e-31 -3.09397288e-31  0.00000000e+00]
 [-3.48425727e-32 -3.52906281e-31  0.00000000e+00]
 [-6.96851455e-32 -6.18794575e-31  0.00000000e+00]
 [-6.96851455e-32  2.99728622e-31  0.00000000e+00]
 [-9.79192802e-47  8.76840120e-10  0.00000000e+00]
 [ 9.79192802e-47 -8.76840120e-10  0.00000000e+00]
 [-9.79192802e-47  8.76840120e-10  0.00000000e+00]
 [ 9.79192802e-47 -8.76840120e-10  0.00000000e+00]]
stress =  [-2.18589804e-10 -2.97251115e-10 -2.91480575e-10  0.00000000e+00
  0.00000000e+00 -1.40533620e-48]
energy per atom =  -4.582119852900055
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0