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 14:56:01       -8.082257        3.0041
BFGS:    1 14:56:01       -8.315568        1.9336
BFGS:    2 14:56:01       -8.461481        0.9230
BFGS:    3 14:56:01       -8.502656        0.2552
BFGS:    4 14:56:01       -8.504452        0.1195
BFGS:    5 14:56:01       -8.504874        0.0811
BFGS:    6 14:56:01       -8.505701        0.0783
BFGS:    7 14:56:01       -8.506162        0.0420
BFGS:    8 14:56:01       -8.506287        0.0132
BFGS:    9 14:56:01       -8.506297        0.0022
BFGS:   10 14:56:01       -8.506298        0.0001
BFGS:   11 14:56:01       -8.506298        0.0000
BFGS:   12 14:56:01       -8.506298        0.0000
BFGS:   13 14:56:01       -8.506298        0.0000
Minimization converged after 13 steps.
Maximum force component: 3.21548721732105e-32 eV/Angstrom
Maximum stress component: 6.863467283562813e-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([[2.5554741087482116, -3.6301711478775005e-17, -1.8604977572813926e-36], [-1.2777370543741058, 2.2131054968893498, 1.4735183401985877e-36], [4.294780571874565e-36, -2.970494695417368e-35, 4.161857584726332]])
forces =  [[ 3.21548722e-32 -1.93223639e-32 -2.81533856e-68]
 [-1.57493251e-32  9.09287711e-33  1.36983071e-68]]
stress =  [-1.07939651e-11 -1.07939651e-11 -6.86346728e-11 -1.56126965e-33
 -3.86314051e-34  2.47275132e-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