element(s):
['Co', 'Fe']
AFLOW prototype label:
A5B11_tP16_123_aef_bcdr
Parameter names:
['a', 'c/a', 'x7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8237', '1.0293284', '0.24731855', '0.24663768']
model name:
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0. 0.5 0. ]
[0. 0. 0.5 ]
[0.5 0.5 0. ]
[0.5 0.5 0.5 ]
[0.24731855 0.24731855 0.24663768]]
spacegroup = 123
cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]]
=========================================
Step Time Energy fmax
BFGS: 0 15:55:53 -68.168622 1.269061
BFGS: 1 15:55:53 -68.233419 1.241792
BFGS: 2 15:55:53 -68.398508 1.162186
BFGS: 3 15:55:53 -68.545430 1.076845
BFGS: 4 15:55:54 -68.675025 0.986273
BFGS: 5 15:55:54 -68.788117 0.890963
BFGS: 6 15:55:54 -68.885503 0.791386
BFGS: 7 15:55:54 -68.967945 0.687977
BFGS: 8 15:55:54 -69.036157 0.581138
BFGS: 9 15:55:54 -69.090814 0.471249
BFGS: 10 15:55:54 -69.132556 0.358699
BFGS: 11 15:55:54 -69.162037 0.243968
BFGS: 12 15:55:54 -69.180044 0.193521
BFGS: 13 15:55:54 -69.187428 0.138200
BFGS: 14 15:55:54 -69.191213 0.083524
BFGS: 15 15:55:54 -69.194521 0.068217
BFGS: 16 15:55:54 -69.195052 0.067259
BFGS: 17 15:55:54 -69.195298 0.077794
BFGS: 18 15:55:55 -69.195787 0.090229
BFGS: 19 15:55:55 -69.196974 0.105776
BFGS: 20 15:55:55 -69.199423 0.116457
BFGS: 21 15:55:55 -69.202646 0.107387
BFGS: 22 15:55:55 -69.205451 0.083283
BFGS: 23 15:55:56 -69.207746 0.048536
BFGS: 24 15:55:56 -69.209069 0.037436
BFGS: 25 15:55:56 -69.209274 0.028130
BFGS: 26 15:55:56 -69.209465 0.011667
BFGS: 27 15:55:56 -69.209531 0.006116
BFGS: 28 15:55:56 -69.209552 0.001568
BFGS: 29 15:55:56 -69.209554 0.000288
BFGS: 30 15:55:56 -69.209554 0.000029
BFGS: 31 15:55:56 -69.209554 0.000004
BFGS: 32 15:55:56 -69.209554 0.000000
BFGS: 33 15:55:56 -69.209554 0.000000
BFGS: 34 15:55:56 -69.209554 0.000000
Minimization converged after 34 steps.
Maximum force component: 4.34936351004204e-10 eV/Angstrom
Maximum stress component: 5.845832853083441e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[2.91293599e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.50131628e-01 2.50131628e-01 2.50111887e-01]
[7.49868372e-01 7.49868372e-01 2.50111887e-01]
[7.49868372e-01 2.50131628e-01 2.50111887e-01]
[2.50131628e-01 7.49868372e-01 2.50111887e-01]
[7.49868372e-01 2.50131628e-01 7.49888113e-01]
[2.50131628e-01 7.49868372e-01 7.49888113e-01]
[2.50131628e-01 2.50131628e-01 7.49888113e-01]
[7.49868372e-01 7.49868372e-01 7.49888113e-01]]
cellpar = Cell([[5.68995755597728, -6.821330073823383e-37, 9.006149611627775e-33], [2.807759656875471e-36, 5.689957555977279, 3.79636589891892e-17], [-1.520574055868199e-32, 4.007353891389768e-17, 5.680099378930712]])
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]
[ 1.26211445e-10 1.26211445e-10 -4.34936351e-10]
[-1.26211445e-10 -1.26211445e-10 -4.34936351e-10]
[-1.26211445e-10 1.26211445e-10 -4.34936351e-10]
[ 1.26211445e-10 -1.26211445e-10 -4.34936351e-10]
[-1.26211445e-10 1.26211445e-10 4.34936351e-10]
[ 1.26211445e-10 -1.26211445e-10 4.34936351e-10]
[ 1.26211445e-10 1.26211445e-10 4.34936351e-10]
[-1.26211445e-10 -1.26211445e-10 4.34936351e-10]]
stress = [-5.84583285e-11 -5.84583285e-11 -4.94081453e-11 -1.84303829e-26
2.86033409e-34 4.87370589e-50]
energy per atom = -4.325597136280229
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0