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 09:17:51      -18.390912        0.2612
BFGS:    1 09:17:51      -18.393468        0.2220
BFGS:    2 09:17:51      -18.399283        0.0496
BFGS:    3 09:17:51      -18.399335        0.0305
BFGS:    4 09:17:51      -18.399362        0.0258
BFGS:    5 09:17:51      -18.399583        0.0330
BFGS:    6 09:17:51      -18.399799        0.0331
BFGS:    7 09:17:51      -18.399964        0.0160
BFGS:    8 09:17:51      -18.399989        0.0057
BFGS:    9 09:17:51      -18.399992        0.0009
BFGS:   10 09:17:51      -18.399993        0.0001
BFGS:   11 09:17:51      -18.399993        0.0000
BFGS:   12 09:17:51      -18.399993        0.0000
BFGS:   13 09:17:51      -18.399993        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.6073134564178334e-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 4.37025025e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.18512513e-34 5.00000000e-01]]
cellpar =  Cell([[3.5255279817878784, 6.790695539410742e-37, -4.5566044153104734e-32], [6.155019025689907e-38, 3.5255279817878784, -7.784033801966073e-18], [-1.223762755752323e-32, -7.625983708254144e-18, 3.5255279815529597]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.30264348e-11 -1.30264348e-11 -3.60731346e-11  2.40081602e-26
 -4.95840654e-34  3.79814984e-50]
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.