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 12:16:30      -62.295598         1.664018
BFGS:    1 12:16:31      -62.413121         1.631804
BFGS:    2 12:16:31      -62.652742         1.562874
BFGS:    3 12:16:31      -62.881903         1.492334
BFGS:    4 12:16:32      -63.100361         1.420160
BFGS:    5 12:16:32      -63.307843         1.345611
BFGS:    6 12:16:32      -63.503833         1.266890
BFGS:    7 12:16:32      -63.687692         1.183673
BFGS:    8 12:16:33      -63.858637         1.094554
BFGS:    9 12:16:33      -64.015698         0.998330
BFGS:   10 12:16:33      -64.157755         0.894477
BFGS:   11 12:16:34      -64.283656         0.782917
BFGS:   12 12:16:34      -64.392242         0.663595
BFGS:   13 12:16:34      -64.482345         0.536480
BFGS:   14 12:16:35      -64.552794         0.401524
BFGS:   15 12:16:35      -64.602393         0.258398
BFGS:   16 12:16:35      -64.629917         0.107274
BFGS:   17 12:16:36      -64.635408         0.004750
BFGS:   18 12:16:36      -64.635419         0.000066
BFGS:   19 12:16:36      -64.635419         0.000000
BFGS:   20 12:16:37      -64.635419         0.000000
Minimization converged after 20 steps.
Maximum force component: 1.3514065169822947e-30 eV/Angstrom
Maximum stress component: 3.764983992304036e-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 2.67004465e-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 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([[5.770480109153505, -1.9739669897641592e-32, 3.2484145954559254e-32], [-9.15495992304053e-33, 5.770480109153505, -2.1838269011611435e-17], [-3.514600121747843e-32, -2.1838269011611373e-17, 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]
 [-3.55633294e-32  8.17956576e-31  8.04620328e-31]
 [-3.73414959e-31 -5.45304384e-31 -6.00131184e-31]
 [ 5.92722157e-32  9.48355451e-31 -5.57158827e-31]
 [-1.42253318e-31 -7.05339366e-31  6.51994372e-31]
 [-1.30398874e-31  8.41665462e-31  1.35140652e-30]
 [ 7.34975474e-31 -1.18544431e-31 -6.99412145e-31]
 [ 7.46829917e-31 -2.88952051e-31  7.88320468e-31]
 [ 3.55633294e-32  8.00174911e-31  3.31924408e-31]]
stress =  [-3.76498399e-14 -3.76498399e-14 -3.76498399e-14  7.38504757e-31
 -2.15930185e-34  8.81739796e-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