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 13:55:25 -61.639011 1.7632
BFGS: 1 13:55:25 -61.771242 1.7366
BFGS: 2 13:55:25 -62.027788 1.6838
BFGS: 3 13:55:25 -62.276241 1.6286
BFGS: 4 13:55:25 -62.516290 1.5717
BFGS: 5 13:55:25 -62.747599 1.5117
BFGS: 6 13:55:25 -62.969448 1.4456
BFGS: 7 13:55:25 -63.180975 1.3738
BFGS: 8 13:55:25 -63.381332 1.2966
BFGS: 9 13:55:25 -63.569599 1.2126
BFGS: 10 13:55:25 -63.744700 1.1210
BFGS: 11 13:55:25 -63.905553 1.0225
BFGS: 12 13:55:26 -64.051070 0.9167
BFGS: 13 13:55:26 -64.180174 0.8038
BFGS: 14 13:55:26 -64.291771 0.6833
BFGS: 15 13:55:26 -64.384797 0.5559
BFGS: 16 13:55:26 -64.458191 0.4213
BFGS: 17 13:55:26 -64.510930 0.2813
BFGS: 18 13:55:26 -64.542367 0.1375
BFGS: 19 13:55:26 -64.552212 0.0003
BFGS: 20 13:55:26 -64.552212 0.0000
BFGS: 21 13:55:26 -64.552212 0.0000
BFGS: 22 13:55:26 -64.552212 0.0000
Minimization converged after 22 steps.
Maximum force component: 2.3977797970505215e-30 eV/Angstrom
Maximum stress component: 2.605728725330818e-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]
[7.16873742e-49 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 2.69042693e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.69042693e-34]
[9.55831655e-49 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, 7.085403274667554e-33, -2.487454390145432e-32], [1.6235368020773747e-32, 5.726763802982382, -1.805474095292769e-17], [2.4932031968676993e-32, -1.805474095292768e-17, 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]
[ 9.76464756e-31 7.99995222e-31 8.85288830e-31]
[ 2.39777980e-30 3.10659909e-31 1.99631161e-30]
[ 1.07940532e-30 7.88230586e-31 -1.09411111e-30]
[ 2.08234050e-30 4.33453294e-31 -1.29410992e-30]
[-2.22351613e-30 -5.05879332e-31 -2.21175150e-30]
[-8.60288980e-31 -2.98527629e-31 -1.22352210e-30]
[-8.47053765e-31 -1.64704899e-31 8.64700718e-31]
[-2.34263307e-30 -6.35290323e-31 1.08381706e-30]]
stress = [-2.60572873e-12 -2.60572873e-12 -2.60572873e-12 -1.22654602e-30
6.26398439e-35 -2.15322400e-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