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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 15:59:15      -62.295598         1.664018
BFGS:    1 15:59:15      -62.413121         1.631804
BFGS:    2 15:59:15      -62.652742         1.562874
BFGS:    3 15:59:15      -62.881903         1.492334
BFGS:    4 15:59:15      -63.100361         1.420160
BFGS:    5 15:59:15      -63.307843         1.345611
BFGS:    6 15:59:16      -63.503833         1.266890
BFGS:    7 15:59:16      -63.687692         1.183673
BFGS:    8 15:59:16      -63.858637         1.094554
BFGS:    9 15:59:16      -64.015698         0.998330
BFGS:   10 15:59:16      -64.157755         0.894477
BFGS:   11 15:59:16      -64.283656         0.782917
BFGS:   12 15:59:16      -64.392242         0.663595
BFGS:   13 15:59:17      -64.482345         0.536480
BFGS:   14 15:59:17      -64.552794         0.401524
BFGS:   15 15:59:17      -64.602393         0.258398
BFGS:   16 15:59:17      -64.629917         0.107274
BFGS:   17 15:59:17      -64.635408         0.004750
BFGS:   18 15:59:17      -64.635419         0.000066
BFGS:   19 15:59:18      -64.635419         0.000000
BFGS:   20 15:59:18      -64.635419         0.000000
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