element(s):
['Al', 'Ni']
AFLOW prototype label:
AB3_tP4_123_a_ce
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.559', '0.98817083']
model name:
EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ni', 'Ni']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0. ]
 [0.  0.5 0.5]]
spacegroup =  123
cell =  [[3.559, 0, 0], [0, 3.559, 0], [0, 0, 3.5169]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:53:07      -18.390912         0.261234
BFGS:    1 15:53:07      -18.393468         0.222012
BFGS:    2 15:53:07      -18.399283         0.049603
BFGS:    3 15:53:07      -18.399335         0.030549
BFGS:    4 15:53:07      -18.399362         0.025813
BFGS:    5 15:53:07      -18.399583         0.033048
BFGS:    6 15:53:07      -18.399799         0.033075
BFGS:    7 15:53:07      -18.399964         0.015985
BFGS:    8 15:53:07      -18.399989         0.005666
BFGS:    9 15:53:07      -18.399992         0.000942
BFGS:   10 15:53:07      -18.399993         0.000052
BFGS:   11 15:53:07      -18.399993         0.000004
BFGS:   12 15:53:07      -18.399993         0.000000
BFGS:   13 15:53:07      -18.399993         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.6072355482749605e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 8.74050051e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[3.5255279817878775, 1.0520037538360724e-36, -5.622298086219239e-32], [-5.006953970734463e-37, 3.5255279817878784, 9.73479799465215e-18], [4.404204627017608e-35, 9.554257865012196e-18, 3.5255279815529623]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.30259873e-11 -1.30259873e-11 -3.60723555e-11  2.50966107e-26
  1.36356180e-33 -1.34697941e-49]
energy per atom =  -4.599998159670807
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_tP4_123_a_ce, while relaxed is AB3_cP4_221_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.