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:
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
==== 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 12:20:27       -8.255347         0.794671
BFGS:    1 12:20:27       -8.279600         0.627849
BFGS:    2 12:20:27       -8.315304         0.097506
BFGS:    3 12:20:27       -8.316058         0.009526
BFGS:    4 12:20:27       -8.316065         0.000126
BFGS:    5 12:20:27       -8.316065         0.000000
BFGS:    6 12:20:27       -8.316065         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.151288532844133e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.95315857557928, -1.617452827936035e-34, -1.1992663713400895e-33], [-3.2936916157901435e-33, 2.95315857557928, -3.081445791871343e-20], [1.2315630316899498e-33, -3.0814457918714824e-20, 2.95315857557928]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.15128853e-13  2.15128853e-13  2.15128853e-13  5.03411332e-31
 -4.71113630e-34  5.11882032e-54]
energy per atom =  -4.158032487438463
===============================================
==== 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 12:20:30       -8.216502         1.152802
BFGS:    1 12:20:30       -8.264783         0.805960
BFGS:    2 12:20:31       -8.315266         0.094648
BFGS:    3 12:20:31       -8.316057         0.009298
BFGS:    4 12:20:31       -8.316065         0.000125
BFGS:    5 12:20:31       -8.316065         0.000000
BFGS:    6 12:20:31       -8.316065         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4751357405399736e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.953158575578778, 1.1301946506554604e-32, -1.2996194178019043e-32], [6.320668203332187e-33, 2.953158575578778, -8.91702194993808e-19], [1.0405760949298608e-32, -8.917021949938183e-19, 2.953158575578778]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.47513574e-13 -2.47513574e-13 -2.47513574e-13  1.73492885e-29
  4.71113630e-34 -3.55100808e-50]
energy per atom =  -4.158032487438463
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0