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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_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 11:17:59       -6.858534         1.500014
BFGS:    1 11:17:59       -6.947370         1.257848
BFGS:    2 11:17:59       -7.085168         0.541692
BFGS:    3 11:17:59       -7.102298         0.273879
BFGS:    4 11:17:59       -7.107560         0.002956
BFGS:    5 11:17:59       -7.107561         0.000203
BFGS:    6 11:17:59       -7.107561         0.000000
BFGS:    7 11:17:59       -7.107561         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.798542339168812e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8807777448639933, -6.029782315669078e-33, -3.220781198161279e-33], [7.498391128742365e-34, 2.8807777448639933, 4.397687643157072e-18], [-2.1436597375340653e-33, 4.3976876431570845e-18, 2.8807777448639933]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.79854234e-13  8.79854234e-13  8.79854234e-13 -5.10513723e-28
 -2.47542460e-34  1.08379564e-49]
energy per atom =  -3.5537804215561115
===============================================
==== 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 11:18:00       -7.104610         0.195731
BFGS:    1 11:18:00       -7.106028         0.142188
BFGS:    2 11:18:00       -7.107557         0.006903
BFGS:    3 11:18:00       -7.107561         0.000288
BFGS:    4 11:18:00       -7.107561         0.000001
BFGS:    5 11:18:00       -7.107561         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.869507342008925e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8807777448672525, -1.1191603343172919e-37, 8.16250143080794e-33], [-5.658304229894894e-33, 2.8807777448672525, 8.499539745616905e-21], [8.688545529852715e-33, 8.499539745616863e-21, 2.8807777448672525]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.86950734e-12  4.86950734e-12  4.86950734e-12 -5.45887600e-28
 -7.73570188e-36 -8.98009957e-52]
energy per atom =  -3.5537804215561115
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0