element(s):
['Fe']
AFLOW prototype label:
A_tP1_123_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.2256', '1.0359004']
model name:
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  123
cell =  [[2.2256, 0, 0], [0, 2.2256, 0], [0, 0, 2.3055]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:29:29       -3.399829        0.9475
BFGS:    1 17:29:29       -3.413023        0.5829
BFGS:    2 17:29:29       -3.416784        0.2597
BFGS:    3 17:29:29       -3.417487        0.0458
BFGS:    4 17:29:29       -3.417510        0.0068
BFGS:    5 17:29:29       -3.417511        0.0020
BFGS:    6 17:29:29       -3.417511        0.0003
BFGS:    7 17:29:29       -3.417511        0.0000
BFGS:    8 17:29:29       -3.417511        0.0000
BFGS:    9 17:29:29       -3.417511        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.207581523587585e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.242136008706811, -3.835847806063306e-34, -2.415862012782917e-35], [-2.800418942825619e-34, 2.2421360087068107, 2.0733717057297595e-22], [6.873491154711259e-34, 2.0732486004154188e-22, 2.2421360090596583]])
forces =  [[0. 0. 0.]]
stress =  [-6.20758152e-10 -6.20758152e-10  3.20290008e-11 -2.31468873e-26
  2.00118401e-43 -2.70844175e-59]
energy per atom =  -3.4171644089842075
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP1_123_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.