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:
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004
==== 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 13:58:11       -8.082257         3.004134
BFGS:    1 13:58:11       -8.315568         1.933637
BFGS:    2 13:58:11       -8.461481         0.923040
BFGS:    3 13:58:11       -8.502656         0.255221
BFGS:    4 13:58:11       -8.504452         0.119452
BFGS:    5 13:58:11       -8.504874         0.081095
BFGS:    6 13:58:11       -8.505701         0.078345
BFGS:    7 13:58:11       -8.506162         0.042037
BFGS:    8 13:58:11       -8.506287         0.013229
BFGS:    9 13:58:11       -8.506297         0.002241
BFGS:   10 13:58:11       -8.506298         0.000079
BFGS:   11 13:58:11       -8.506298         0.000005
BFGS:   12 13:58:11       -8.506298         0.000000
BFGS:   13 13:58:11       -8.506298         0.000000
Minimization converged after 13 steps.
Maximum force component: 1.7099618446292435e-32 eV/Angstrom
Maximum stress component: 6.863458386215526e-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([[2.5554741087482125, -1.4475548772500298e-17, -9.120763729878571e-37], [-1.2777370543741062, 2.21310549688935, -1.512440155546736e-36], [4.744459346569239e-37, -3.5513369564784584e-35, 4.161857584726332]])
forces =  [[-1.04995501e-32  5.94749714e-50  1.70996184e-32]
 [ 1.04995501e-32 -5.94749714e-50 -1.70996184e-32]]
stress =  [-1.07933085e-11 -1.07933085e-11 -6.86345839e-11 -1.78430817e-33
  9.35884109e-46  2.23254685e-27]
energy per atom =  -4.253148851982758
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0