element(s):
['Al', 'Fe']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.0271']
Parameter values for parameter set 1:
['2.8666']
model name:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Fe']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.0271, 0, 0], [0, 3.0271, 0], [0, 0, 3.0271]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:02:03       -8.255347         0.794671
BFGS:    1 17:02:04       -8.279600         0.627849
BFGS:    2 17:02:04       -8.315304         0.097507
BFGS:    3 17:02:04       -8.316058         0.009526
BFGS:    4 17:02:04       -8.316065         0.000126
BFGS:    5 17:02:05       -8.316065         0.000000
BFGS:    6 17:02:05       -8.316065         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1564885265042826e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.9531585755792844, -2.7889638649669068e-33, -4.121317457630881e-33], [6.26657385894348e-33, 2.9531585755792844, -1.7383101787663574e-18], [-4.9843621374733356e-33, -1.7383101787663716e-18, 2.9531585755792844]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.15648853e-13  2.15648853e-13  2.15648853e-13 -1.06485659e-28
  5.88892037e-35 -1.27350754e-50]
energy per atom =  -4.158032487438467
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Fe']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[2.8666, 0, 0], [0, 2.8666, 0], [0, 0, 2.8666]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:02:19       -8.216502         1.152802
BFGS:    1 17:02:20       -8.264783         0.805960
BFGS:    2 17:02:20       -8.315266         0.094648
BFGS:    3 17:02:20       -8.316057         0.009298
BFGS:    4 17:02:20       -8.316065         0.000125
BFGS:    5 17:02:21       -8.316065         0.000000
BFGS:    6 17:02:21       -8.316065         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4641806147280285e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.9531585755787835, -6.836759230323018e-34, 1.1035548121525912e-32], [-3.8231213077197334e-34, 2.9531585755787835, -1.0359605855079172e-20], [9.508459629926017e-34, -1.0359605855062281e-20, 2.9531585755787835]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.46418061e-13 -2.46418061e-13 -2.46418061e-13  4.55912943e-29
  1.01922598e-64 -6.88814404e-63]
energy per atom =  -4.158032487438464
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0