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 13:55:40      -62.295598        1.6640
BFGS:    1 13:55:40      -62.413121        1.6318
BFGS:    2 13:55:40      -62.652742        1.5629
BFGS:    3 13:55:40      -62.881903        1.4923
BFGS:    4 13:55:41      -63.100361        1.4202
BFGS:    5 13:55:41      -63.307843        1.3456
BFGS:    6 13:55:41      -63.503833        1.2669
BFGS:    7 13:55:41      -63.687692        1.1837
BFGS:    8 13:55:41      -63.858637        1.0946
BFGS:    9 13:55:42      -64.015698        0.9983
BFGS:   10 13:55:42      -64.157755        0.8945
BFGS:   11 13:55:42      -64.283656        0.7829
BFGS:   12 13:55:42      -64.392242        0.6636
BFGS:   13 13:55:43      -64.482345        0.5365
BFGS:   14 13:55:43      -64.552794        0.4015
BFGS:   15 13:55:43      -64.602393        0.2584
BFGS:   16 13:55:43      -64.629917        0.1073
BFGS:   17 13:55:43      -64.635408        0.0047
BFGS:   18 13:55:44      -64.635419        0.0001
BFGS:   19 13:55:44      -64.635419        0.0000
BFGS:   20 13:55:44      -64.635419        0.0000
Minimization converged after 20 steps.
Maximum force component: 2.290871135147618e-30 eV/Angstrom
Maximum stress component: 3.7752147389811876e-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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.00506698e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 4.74295208e-49]
 [0.00000000e+00 5.00000000e-01 2.67004465e-34]
 [1.18573802e-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([[5.770480109153505, -3.951182303866357e-34, -1.2181401854373294e-32], [-3.0272039704564205e-32, 5.770480109153505, -7.738248678861861e-18], [-5.017391661734375e-33, -7.73824867886188e-18, 5.770480109153505]])
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]
 [ 2.60797749e-31  3.91196623e-31  2.29087114e-30]
 [ 5.63086049e-31 -3.67487737e-31  7.70538804e-31]
 [ 2.72652192e-31  4.62323282e-31 -4.86032168e-31]
 [ 6.40139929e-31 -3.40815240e-31 -6.63848815e-31]
 [-1.54107761e-31  8.29811019e-31 -8.29811019e-31]
 [ 2.25234419e-31 -2.60797749e-31 -1.49365983e-30]
 [ 1.65962204e-31  1.98561922e-31  1.52033233e-30]
 [-2.37088863e-31  4.97886612e-31  1.09949960e-30]]
stress =  [-3.77521474e-14 -3.77521474e-14 -3.77521474e-14 -8.22509130e-30
 -1.23388677e-34 -2.65564189e-50]
energy per atom =  -4.039604829691866
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0