element(s):
['Al', 'Fe']
AFLOW prototype label:
AB2_cF24_227_a_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0562']
model name:
EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.625 0.625 0.625]]
spacegroup = 227
cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]]
=========================================
Step Time Energy fmax
BFGS: 0 11:42:17 -94.832145 1.525509
BFGS: 1 11:42:17 -94.930777 1.491506
BFGS: 2 11:42:17 -95.148397 1.408932
BFGS: 3 11:42:17 -95.353015 1.317735
BFGS: 4 11:42:17 -95.543229 1.216792
BFGS: 5 11:42:17 -95.717539 1.105610
BFGS: 6 11:42:17 -95.874387 0.983902
BFGS: 7 11:42:17 -96.012129 0.850622
BFGS: 8 11:42:18 -96.128956 0.704954
BFGS: 9 11:42:18 -96.222970 0.546387
BFGS: 10 11:42:18 -96.292267 0.376504
BFGS: 11 11:42:18 -96.335805 0.203793
BFGS: 12 11:42:18 -96.353374 0.030465
BFGS: 13 11:42:18 -96.353776 0.000042
BFGS: 14 11:42:18 -96.353776 0.000000
BFGS: 15 11:42:18 -96.353776 0.000000
Minimization converged after 15 steps.
Maximum force component: 4.349605378050623e-31 eV/Angstrom
Maximum stress component: 1.2557539355310604e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0.5 0.5 0. ]
[0.5 0. 0.5 ]
[0.75 0.25 0.75 ]
[0.25 0.25 0.25 ]
[0.25 0.75 0.75 ]
[0.75 0.75 0.25 ]
[0.625 0.625 0.625]
[0.375 0.875 0.125]
[0.875 0.125 0.375]
[0.125 0.375 0.875]
[0.875 0.375 0.125]
[0.375 0.125 0.875]
[0.125 0.875 0.375]
[0.625 0.125 0.125]
[0.375 0.375 0.625]
[0.875 0.625 0.875]
[0.875 0.875 0.625]
[0.375 0.625 0.375]
[0.125 0.625 0.125]
[0.625 0.375 0.375]
[0.625 0.875 0.875]
[0.125 0.125 0.625]]
cellpar = Cell([[6.88550071351172, 5.5022453631886305e-33, -1.4086208277929323e-32], [-1.7140893054771617e-33, 6.88550071351172, 2.1758498129249114e-17], [-1.7685757273100825e-32, 2.175849812924913e-17, 6.88550071351172]])
forces = [[ 2.12175872e-32 -2.51958848e-32 -1.06087936e-32]
[ 4.32087323e-32 -2.29857195e-32 3.45683672e-32]
[ 1.32609920e-32 3.00582485e-32 -3.53626454e-33]
[ 4.95077035e-32 8.37652662e-32 3.18263808e-32]
[-1.41450581e-32 -3.00582485e-32 3.53626454e-33]
[ 1.06087936e-32 -2.65219840e-32 1.06087936e-32]
[-7.07252907e-33 7.07252907e-32 -1.76813227e-33]
[ 1.06087936e-32 -2.47538517e-32 1.41450581e-32]
[ 4.95077035e-32 2.82901163e-32 -2.12175872e-32]
[ 4.24351744e-32 8.13340843e-32 1.76813227e-31]
[-1.69740698e-31 -8.48703488e-32 2.82901163e-32]
[-1.59131904e-31 4.34960538e-31 -2.82901163e-32]
[ 1.55595640e-31 -2.26320930e-31 4.24351744e-32]
[ 1.06087936e-31 6.70485489e-50 2.12175872e-32]
[ 5.65802326e-32 -5.65802326e-32 -1.78796131e-49]
[-2.12175872e-32 1.13160465e-31 -5.48121003e-32]
[ 7.07252907e-33 -1.59131904e-31 -2.12175872e-32]
[-3.88989099e-32 4.24351744e-32 2.82901163e-32]
[ 1.13160465e-31 1.13160465e-31 3.57592261e-49]
[-2.97046221e-31 -1.13160465e-31 3.88989099e-32]
[ 9.90154070e-32 1.41450581e-32 1.41450581e-32]
[-1.30841788e-31 4.59714390e-32 7.07252907e-32]
[ 2.75828634e-31 -2.28531096e-31 -1.90958285e-31]
[-2.82901163e-32 8.48703488e-32 -8.48703488e-32]]
stress = [ 1.25575394e-15 1.25575394e-15 1.25575394e-15 -4.47323917e-33
-1.69699190e-63 -1.41936697e-65]
energy per atom = -4.014740654925711
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0