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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_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 09:17:49      -18.382510        0.3126
BFGS:    1 09:17:49      -18.384971        0.2741
BFGS:    2 09:17:49      -18.392430        0.0634
BFGS:    3 09:17:49      -18.392554        0.0400
BFGS:    4 09:17:49      -18.392631        0.0364
BFGS:    5 09:17:49      -18.392912        0.0440
BFGS:    6 09:17:49      -18.393180        0.0358
BFGS:    7 09:17:49      -18.393347        0.0146
BFGS:    8 09:17:49      -18.393379        0.0046
BFGS:    9 09:17:49      -18.393381        0.0004
BFGS:   10 09:17:49      -18.393381        0.0000
BFGS:   11 09:17:49      -18.393381        0.0000
BFGS:   12 09:17:49      -18.393381        0.0000
BFGS:   13 09:17:49      -18.393381        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.585206284510292e-12 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 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.69915519e-35 5.00000000e-01]]
cellpar =  Cell([[3.5676532284821665, 3.179068098056086e-36, 5.537362303306357e-32], [-5.872183422544627e-37, 3.5676532284821656, 1.1000488546392976e-18], [2.1156436469397015e-32, 1.082886835944751e-18, 3.5676532284417934]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 9.32041294e-13  9.32041294e-13 -7.58520628e-12 -2.44756600e-28
 -1.93680182e-33 -3.12236555e-49]
energy per atom =  -4.598345335317846
===============================================
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.