element(s):
['Al', 'Fe']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9793']
model name:
EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[5.9793, 0, 0], [0, 5.9793, 0], [0, 0, 5.9793]]
=========================================
Step Time Energy fmax
BFGS: 0 12:16:42 -61.860420 1.728869
BFGS: 1 12:16:42 -61.987579 1.703350
BFGS: 2 12:16:42 -62.239071 1.649359
BFGS: 3 12:16:42 -62.482227 1.592113
BFGS: 4 12:16:42 -62.716481 1.530482
BFGS: 5 12:16:42 -62.941136 1.464121
BFGS: 6 12:16:42 -63.155478 1.392959
BFGS: 7 12:16:42 -63.358780 1.316919
BFGS: 8 12:16:42 -63.550307 1.235934
BFGS: 9 12:16:42 -63.729310 1.149934
BFGS: 10 12:16:42 -63.895032 1.058827
BFGS: 11 12:16:42 -64.046700 0.962548
BFGS: 12 12:16:42 -64.183537 0.861191
BFGS: 13 12:16:42 -64.304870 0.755955
BFGS: 14 12:16:42 -64.410137 0.646965
BFGS: 15 12:16:42 -64.498768 0.534142
BFGS: 16 12:16:42 -64.570181 0.417365
BFGS: 17 12:16:42 -64.623775 0.296514
BFGS: 18 12:16:42 -64.658929 0.171593
BFGS: 19 12:16:42 -64.675061 0.042837
BFGS: 20 12:16:42 -64.676109 0.000897
BFGS: 21 12:16:42 -64.676110 0.000004
BFGS: 22 12:16:42 -64.676110 0.000000
Minimization converged after 22 steps.
Maximum force component: 4.877302315296977e-31 eV/Angstrom
Maximum stress component: 1.9006519842911957e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.36890655e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 4.86333301e-49 4.86333301e-49]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 2.05335982e-34 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[5.6276447755202526, 2.7092618036811686e-32, -2.997060107292037e-32], [-2.0929477386469477e-32, 5.6276447755202526, 2.053502088843084e-18], [1.3881359363576876e-33, 2.053502088843051e-18, 5.6276447755202526]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.91343048e-32 3.49720640e-31 3.09257095e-31]
[ 1.05855524e-31 -1.18500382e-31 2.89747886e-31]
[-1.25726015e-31 3.67062159e-31 -2.65903297e-31]
[ 9.53783564e-32 -6.35855709e-32 -4.24867224e-31]
[-1.64744434e-31 1.67634687e-31 -4.71111275e-31]
[ 5.41922479e-32 -4.87730232e-31 -2.48561777e-31]
[ 2.60122790e-32 -4.77614345e-31 4.56660009e-31]
[-2.29775131e-31 9.82686096e-32 1.98704909e-31]]
stress = [ 1.90065198e-11 1.90065198e-11 1.90065198e-11 -1.31946115e-26
-6.48658116e-35 2.25856492e-50]
energy per atom = -4.042256859946197
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0