element(s):
['Co', 'Fe']
AFLOW prototype label:
A3B13_tP16_123_abc_defr
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:
['5.8815', '1.0369974', '0.24406433', '0.24609539']
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. 0.5 ]
[0.5 0.5 0. ]
[0.5 0.5 0.5 ]
[0. 0.5 0.5 ]
[0. 0.5 0. ]
[0.24406433 0.24406433 0.24609539]]
spacegroup = 123
cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]]
=========================================
Step Time Energy fmax
BFGS: 0 14:52:53 -67.310673 1.519241
BFGS: 1 14:52:53 -67.409935 1.492860
BFGS: 2 14:52:53 -67.621613 1.430324
BFGS: 3 14:52:53 -67.812956 1.363327
BFGS: 4 14:52:53 -67.985630 1.291586
BFGS: 5 14:52:53 -68.140903 1.214400
BFGS: 6 14:52:53 -68.279825 1.132035
BFGS: 7 14:52:53 -68.403383 1.044801
BFGS: 8 14:52:53 -68.512494 0.953023
BFGS: 9 14:52:53 -68.607987 0.857035
BFGS: 10 14:52:53 -68.690610 0.757178
BFGS: 11 14:52:53 -68.761021 0.653803
BFGS: 12 14:52:53 -68.819802 0.547278
BFGS: 13 14:52:53 -68.867461 0.438000
BFGS: 14 14:52:53 -68.904451 0.326442
BFGS: 15 14:52:53 -68.931209 0.263406
BFGS: 16 14:52:53 -68.948271 0.200132
BFGS: 17 14:52:53 -68.955591 0.127191
BFGS: 18 14:52:53 -68.961001 0.114694
BFGS: 19 14:52:53 -68.963853 0.083983
BFGS: 20 14:52:53 -68.964513 0.096553
BFGS: 21 14:52:53 -68.965030 0.110325
BFGS: 22 14:52:53 -68.966326 0.129768
BFGS: 23 14:52:53 -68.969164 0.148944
BFGS: 24 14:52:53 -68.974276 0.151919
BFGS: 25 14:52:53 -68.978577 0.132693
BFGS: 26 14:52:54 -68.982403 0.100684
BFGS: 27 14:52:54 -68.985350 0.059186
BFGS: 28 14:52:54 -68.986786 0.009704
BFGS: 29 14:52:54 -68.986833 0.002177
BFGS: 30 14:52:54 -68.986837 0.000869
BFGS: 31 14:52:54 -68.986838 0.000690
BFGS: 32 14:52:54 -68.986838 0.000533
BFGS: 33 14:52:54 -68.986838 0.000149
BFGS: 34 14:52:54 -68.986838 0.000044
BFGS: 35 14:52:54 -68.986838 0.000006
BFGS: 36 14:52:54 -68.986838 0.000001
BFGS: 37 14:52:54 -68.986838 0.000000
BFGS: 38 14:52:54 -68.986838 0.000000
Minimization converged after 38 steps.
Maximum force component: 1.619201039743439e-10 eV/Angstrom
Maximum stress component: 2.8863879183390163e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Fe', '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 4.05115390e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 4.05115390e-34 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 1.46408995e-53 3.84317810e-48]
[2.50019048e-01 2.50019048e-01 2.50039840e-01]
[7.49980952e-01 7.49980952e-01 2.50039840e-01]
[7.49980952e-01 2.50019048e-01 2.50039840e-01]
[2.50019048e-01 7.49980952e-01 2.50039840e-01]
[7.49980952e-01 2.50019048e-01 7.49960160e-01]
[2.50019048e-01 7.49980952e-01 7.49960160e-01]
[2.50019048e-01 2.50019048e-01 7.49960160e-01]
[7.49980952e-01 7.49980952e-01 7.49960160e-01]]
cellpar = Cell([[5.704833716058636, -8.725052161037551e-37, 5.240768060057451e-32], [2.74947013773747e-37, 5.704833716058636, 1.1686143393405593e-17], [-1.6659152492537305e-32, 1.2370809807801935e-17, 5.697182887279346]])
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]
[-8.43616783e-11 -8.43616783e-11 1.61920104e-10]
[ 8.43616783e-11 8.43616783e-11 1.61920104e-10]
[ 8.43616783e-11 -8.43616783e-11 1.61920104e-10]
[-8.43616783e-11 8.43616783e-11 1.61920104e-10]
[ 8.43616783e-11 -8.43616783e-11 -1.61920104e-10]
[-8.43616783e-11 8.43616783e-11 -1.61920104e-10]
[-8.43616783e-11 -8.43616783e-11 -1.61920104e-10]
[ 8.43616783e-11 8.43616783e-11 -1.61920104e-10]]
stress = [ 4.68929009e-12 4.68929009e-12 -2.88638792e-11 -2.38211401e-27
-5.68864153e-34 -4.38152490e-50]
energy per atom = -4.311677360605852
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0