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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
==== 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 13:18:39 -62.295598 1.664018
BFGS: 1 13:18:40 -62.413121 1.631804
BFGS: 2 13:18:40 -62.652742 1.562874
BFGS: 3 13:18:41 -62.881903 1.492334
BFGS: 4 13:18:42 -63.100361 1.420160
BFGS: 5 13:18:43 -63.307843 1.345611
BFGS: 6 13:18:43 -63.503833 1.266890
BFGS: 7 13:18:44 -63.687692 1.183673
BFGS: 8 13:18:44 -63.858637 1.094554
BFGS: 9 13:18:45 -64.015698 0.998330
BFGS: 10 13:18:45 -64.157755 0.894477
BFGS: 11 13:18:46 -64.283656 0.782917
BFGS: 12 13:18:47 -64.392242 0.663595
BFGS: 13 13:18:47 -64.482345 0.536480
BFGS: 14 13:18:48 -64.552794 0.401524
BFGS: 15 13:18:49 -64.602393 0.258398
BFGS: 16 13:18:49 -64.629917 0.107274
BFGS: 17 13:18:50 -64.635408 0.004750
BFGS: 18 13:18:51 -64.635419 0.000066
BFGS: 19 13:18:51 -64.635419 0.000000
BFGS: 20 13:18:52 -64.635419 0.000000
Minimization converged after 20 steps.
Maximum force component: 1.5410776070850728e-30 eV/Angstrom
Maximum stress component: 3.818758721621212e-14 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 8.34388954e-36 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.48973571e-69 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[1.48217252e-50 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([[5.770480109153504, 8.900009042554385e-33, 3.32677681074314e-34], [6.332626845240657e-33, 5.770480109153504, 7.733234056315511e-19], [2.2255559475837715e-34, 7.733234056315508e-19, 5.770480109153504]])
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]
[ 1.30398874e-31 -8.53519905e-31 -1.30398874e-30]
[-6.16431043e-31 9.51319061e-31 9.77991558e-32]
[ 4.14905510e-31 -4.62323282e-31 -1.19729876e-30]
[-2.01525533e-31 1.20285553e-30 -1.00762767e-30]
[ 6.63848815e-31 -7.46829917e-31 -1.54107761e-30]
[ 6.28285486e-31 8.29811019e-31 1.19729876e-30]
[ 7.58684360e-31 4.00087456e-31 5.92722157e-31]
[ 4.03051066e-31 -1.00762767e-30 -4.74177725e-32]]
stress = [-3.81875872e-14 -3.81875872e-14 -3.81875872e-14 1.24482678e-31
4.31860370e-34 -2.57156999e-51]
energy per atom = -4.039604829691867
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0