element(s):
['Fe']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9647']
model name:
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[2.9647, 0, 0], [0, 2.9647, 0], [0, 0, 2.9647]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:55:43       -8.088754         1.282851
BFGS:    1 16:55:44       -8.152952         1.042910
BFGS:    2 16:55:44       -8.243938         0.113793
BFGS:    3 16:55:44       -8.244856         0.013894
BFGS:    4 16:55:45       -8.244870         0.000027
BFGS:    5 16:55:45       -8.244870         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.345669086293658e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8553246194758346, -7.238443777564096e-34, 5.123300599102277e-33], [3.758487639363842e-33, 2.8553246194758346, 2.3734728971942985e-18], [7.583425731449388e-33, 2.37347289719424e-18, 2.8553246194758346]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.34566909e-10  5.34566909e-10  5.34566909e-10  5.97370097e-26
 -2.02425388e-58  2.20660418e-59]
energy per atom =  -4.1224351007356415
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0