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_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000
==== 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 15:56:36       -8.564842         1.167873
BFGS:    1 15:56:36       -8.617571         0.935080
BFGS:    2 15:56:36       -8.696856         0.080286
BFGS:    3 15:56:36       -8.697330         0.013460
BFGS:    4 15:56:36       -8.697343         0.000154
BFGS:    5 15:56:36       -8.697343         0.000000
BFGS:    6 15:56:36       -8.697343         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.147526496739388e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.859877949065901, 4.289910153508731e-33, -4.5148243116168095e-34], [-7.014033569702593e-34, 2.859877949065901, -9.053344174951015e-18], [2.376324307715718e-33, -9.053344174951061e-18, 2.859877949065901]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.14752650e-13 -5.14752650e-13 -5.14752650e-13  5.24511859e-29
  5.33744171e-34 -8.14985618e-50]
energy per atom =  -4.348671501942444
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0