element(s):
['Fe']
AFLOW prototype label:
A_hP2_194_c
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:
['2.4403', '1.5759538']
model name:
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.4403, 0, 0], [-1.22015, 2.1133617928552, 0], [0, 0, 3.8458]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:59:46       -8.091340         3.130865
BFGS:    1 14:59:46       -8.338249         1.931893
BFGS:    2 14:59:47       -8.482156         0.920324
BFGS:    3 14:59:47       -8.522648         0.253794
BFGS:    4 14:59:47       -8.524411         0.118955
BFGS:    5 14:59:47       -8.524837         0.081802
BFGS:    6 14:59:47       -8.525674         0.078860
BFGS:    7 14:59:47       -8.526144         0.042352
BFGS:    8 14:59:47       -8.526272         0.013264
BFGS:    9 14:59:47       -8.526282         0.002370
BFGS:   10 14:59:47       -8.526283         0.000087
BFGS:   11 14:59:47       -8.526283         0.000006
BFGS:   12 14:59:47       -8.526283         0.000000
BFGS:   13 14:59:47       -8.526283         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.2600465421930193e-31 eV/Angstrom
Maximum stress component: 9.116992063897658e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.5556780088423774, -3.5523316829590235e-17, 2.8982486622620393e-37], [-1.2778390044211887, 2.2132820795507304, -1.3714345527942935e-37], [-6.793664427526342e-37, 1.1428435951095866e-35, 4.165566186173079]])
forces =  [[-1.26004654e-31  7.27488210e-32  3.42297116e-32]
 [ 7.87529089e-32 -4.54680131e-32 -3.42297116e-32]]
stress =  [-1.54739467e-11 -1.54739467e-11 -9.11699206e-11  1.78257737e-33
 -4.41016308e-46 -7.78091275e-27]
energy per atom =  -4.263141283619546
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0