element(s):
['Cr', '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:
['6.0773']
model name:
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cr', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]]
=========================================
Step Time Energy fmax
BFGS: 0 12:16:22 -61.639011 1.763168
BFGS: 1 12:16:22 -61.771242 1.736649
BFGS: 2 12:16:22 -62.027788 1.683762
BFGS: 3 12:16:22 -62.276241 1.628649
BFGS: 4 12:16:22 -62.516290 1.571708
BFGS: 5 12:16:22 -62.747599 1.511734
BFGS: 6 12:16:22 -62.969448 1.445626
BFGS: 7 12:16:22 -63.180975 1.373755
BFGS: 8 12:16:23 -63.381332 1.296626
BFGS: 9 12:16:23 -63.569599 1.212644
BFGS: 10 12:16:23 -63.744700 1.121015
BFGS: 11 12:16:23 -63.905553 1.022451
BFGS: 12 12:16:23 -64.051070 0.916719
BFGS: 13 12:16:23 -64.180174 0.803809
BFGS: 14 12:16:23 -64.291771 0.683256
BFGS: 15 12:16:23 -64.384797 0.555931
BFGS: 16 12:16:23 -64.458191 0.421305
BFGS: 17 12:16:23 -64.510930 0.281279
BFGS: 18 12:16:23 -64.542367 0.137489
BFGS: 19 12:16:23 -64.552212 0.000339
BFGS: 20 12:16:23 -64.552212 0.000015
BFGS: 21 12:16:23 -64.552212 0.000000
BFGS: 22 12:16:23 -64.552212 0.000000
Minimization converged after 22 steps.
Maximum force component: 2.4646911621322744e-30 eV/Angstrom
Maximum stress component: 2.6057981891646996e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cr', 'Cr', 'Cr', 'Cr', '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 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.19478957e-49 1.19478957e-49]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 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([[5.726763802982382, -4.367287311524886e-33, 8.886072790392033e-33], [-8.509909465431538e-33, 5.726763802982382, 9.711517317711454e-18], [-8.9427386955324e-33, 9.711517317711476e-18, 5.726763802982382]])
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]
[ 1.99998806e-31 7.88230586e-31 -9.76464756e-31]
[-7.57348418e-32 -1.25881601e-30 -6.41172641e-31]
[ 6.58084305e-32 9.29406214e-31 2.46469116e-30]
[-1.41175627e-31 -1.32940382e-30 5.05879332e-31]
[ 9.41170850e-32 5.41173238e-31 1.43528555e-30]
[ 4.73526584e-31 -1.09411111e-30 4.35291518e-31]
[ 3.52939069e-31 -9.94111710e-31 -8.70583036e-31]
[-1.75734245e-31 8.23524493e-31 -1.23804408e-30]]
stress = [-2.60579819e-12 -2.60579819e-12 -2.60579819e-12 6.51726989e-31
-4.69798829e-35 -1.08356181e-52]
energy per atom = -4.024365136475295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0