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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:58:40      -24.047564        13.843397
BFGS:    1 15:58:40      -26.033099        12.377177
BFGS:    2 15:58:41      -27.658536         8.866551
BFGS:    3 15:58:41      -28.535509         2.088418
BFGS:    4 15:58:41      -28.563159         0.982346
BFGS:    5 15:58:41      -28.569909         0.059581
BFGS:    6 15:58:41      -28.569935         0.001563
BFGS:    7 15:58:41      -28.569935         0.000003
BFGS:    8 15:58:41      -28.569935         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.535828696792145e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.7837716041003904, 2.2677993477552496e-33, 2.6345295813303126e-33], [-1.5359509725973414e-33, 2.7837716041003904, -3.148193977068005e-18], [-6.518760228091611e-33, -3.148193977067996e-18, 2.7837716041003904]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 9.53582870e-12  9.53582870e-12  9.53582870e-12  2.66671667e-27
 -9.94107330e-34 -2.85137883e-49]
energy per atom =  -14.284967367348512
===============================================
==== 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 15:58:42      -27.814402         7.851932
BFGS:    1 15:58:42      -28.553571         1.381118
BFGS:    2 15:58:42      -28.567604         0.541600
BFGS:    3 15:58:42      -28.569931         0.022695
BFGS:    4 15:58:42      -28.569935         0.000352
BFGS:    5 15:58:42      -28.569935         0.000000
BFGS:    6 15:58:42      -28.569935         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1421665879790103e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.783771604099588, -3.8332146026739785e-33, 5.093642980656849e-33], [2.9288469844764662e-33, 2.783771604099588, -4.736809406307118e-19], [-7.376980874568672e-33, -4.73680940630697e-19, 2.783771604099588]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.14216659e-13  2.14216659e-13  2.14216659e-13 -2.62446004e-29
  2.34399217e-61  2.75489552e-62]
energy per atom =  -14.28496736734853
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0