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 00:21:37       -6.858534         1.500014
BFGS:    1 00:21:37       -6.947370         1.257848
BFGS:    2 00:21:37       -7.085168         0.541692
BFGS:    3 00:21:37       -7.102298         0.273879
BFGS:    4 00:21:37       -7.107560         0.002956
BFGS:    5 00:21:37       -7.107561         0.000203
BFGS:    6 00:21:37       -7.107561         0.000000
BFGS:    7 00:21:37       -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, -6.0297823156690774e-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  2.84899987e-28
 -2.47542460e-34 -7.34733596e-50]
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 00:21:38       -7.104610         0.195731
BFGS:    1 00:21:38       -7.106028         0.142188
BFGS:    2 00:21:38       -7.107557         0.006903
BFGS:    3 00:21:38       -7.107561         0.000288
BFGS:    4 00:21:38       -7.107561         0.000001
BFGS:    5 00:21:38       -7.107561         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.870733326275628e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8807777448672534, 7.131075368449901e-33, -7.437161246941659e-33], [7.890956217045618e-33, 2.8807777448672534, 8.50412851714752e-21], [-1.3831552994720852e-34, 8.504128517133931e-21, 2.8807777448672534]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.87073333e-12  4.87073333e-12  4.87073333e-12 -1.82658018e-28
  9.28284225e-35  3.83057492e-51]
energy per atom =  -3.553780421556109
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0