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 14:56:00       -8.091340        3.1309
BFGS:    1 14:56:00       -8.338249        1.9319
BFGS:    2 14:56:00       -8.482156        0.9203
BFGS:    3 14:56:00       -8.522648        0.2538
BFGS:    4 14:56:00       -8.524411        0.1190
BFGS:    5 14:56:00       -8.524837        0.0818
BFGS:    6 14:56:00       -8.525674        0.0789
BFGS:    7 14:56:00       -8.526144        0.0424
BFGS:    8 14:56:00       -8.526272        0.0133
BFGS:    9 14:56:00       -8.526282        0.0024
BFGS:   10 14:56:00       -8.526283        0.0001
BFGS:   11 14:56:00       -8.526283        0.0000
BFGS:   12 14:56:00       -8.526283        0.0000
BFGS:   13 14:56:00       -8.526283        0.0000
Minimization converged after 13 steps.
Maximum force component: 3.422971158731804e-32 eV/Angstrom
Maximum stress component: 9.117002901197512e-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([[2.5556780088423787, -3.0874416541871056e-17, 2.6942358799922025e-37], [-1.2778390044211894, 2.213282079550731, -2.4712652890779874e-37], [2.736004165908016e-37, -1.98130690933996e-35, 4.165566186173078]])
forces =  [[ 2.24825700e-69 -1.62809954e-67  3.42297116e-32]
 [ 2.39633548e-33 -4.15057481e-33 -1.71148558e-32]]
stress =  [-1.54731905e-11 -1.54731905e-11 -9.11700290e-11 -3.00809932e-33
 -1.35078763e-33  9.96112743e-28]
energy per atom =  -4.263141283619547
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0