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_Mishin_2004_NiAl__MO_101214310689_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      -18.486812        0.3351
BFGS:    1 09:17:51      -18.490326        0.2913
BFGS:    2 09:17:51      -18.500080        0.0453
BFGS:    3 09:17:51      -18.500129        0.0341
BFGS:    4 09:17:51      -18.500192        0.0284
BFGS:    5 09:17:51      -18.500351        0.0380
BFGS:    6 09:17:51      -18.500583        0.0391
BFGS:    7 09:17:51      -18.500791        0.0247
BFGS:    8 09:17:51      -18.500869        0.0089
BFGS:    9 09:17:51      -18.500879        0.0012
BFGS:   10 09:17:51      -18.500880        0.0000
BFGS:   11 09:17:51      -18.500880        0.0000
BFGS:   12 09:17:51      -18.500880        0.0000
BFGS:   13 09:17:51      -18.500880        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.191636053021816e-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 0.00000000e+00]
 [7.18451853e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.34817479e-35 5.00000000e-01]]
cellpar =  Cell([[3.5713654440943325, 1.0716869228614085e-34, -2.1574501187186265e-33], [2.8053331416599836e-34, 3.571365444094333, 1.7392033576254443e-19], [-3.4467952148083276e-33, 1.7382210714000133e-19, 3.5713654437178834]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.81635005e-11 -2.81635005e-11 -8.19163605e-11 -2.36413096e-27
  9.05989474e-35  1.94574943e-51]
energy per atom =  -4.605840400602329
===============================================
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.