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 16:58:01       -8.255347         0.794671
BFGS:    1 16:58:01       -8.279600         0.627849
BFGS:    2 16:58:02       -8.315304         0.097506
BFGS:    3 16:58:02       -8.316058         0.009526
BFGS:    4 16:58:03       -8.316065         0.000126
BFGS:    5 16:58:03       -8.316065         0.000000
BFGS:    6 16:58:03       -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, -4.6596664119084795e-34, -8.275867113467257e-34], [-3.4784045413558225e-33, 2.95315857557928, -3.345630163590683e-20], [1.6414448082377257e-33, -3.345630163590797e-20, 2.95315857557928]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.15128853e-13  2.15128853e-13  2.15128853e-13  7.27888963e-30
 -4.71113630e-34 -8.00609491e-51]
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 16:58:16       -8.216502         1.152802
BFGS:    1 16:58:16       -8.264783         0.805960
BFGS:    2 16:58:17       -8.315266         0.094648
BFGS:    3 16:58:17       -8.316057         0.009298
BFGS:    4 16:58:18       -8.316065         0.000125
BFGS:    5 16:58:18       -8.316065         0.000000
BFGS:    6 16:58:18       -8.316065         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.4693283672630195e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.9531585755787786, -2.02073644380527e-36, 9.218177899894637e-33], [5.695732136722501e-36, 2.9531585755787786, -8.917023831378267e-19], [1.917805147917894e-32, -8.917023831378267e-19, 2.9531585755787786]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.46932837e-13 -2.46932837e-13 -2.46932837e-13 -5.48408963e-29
  7.21392746e-34  1.60200001e-49]
energy per atom =  -4.1580324874384615
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0