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_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_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 10:57:32       -7.694952         3.737459
BFGS:    1 10:57:32       -8.038140         2.342458
BFGS:    2 10:57:32       -8.228542         1.233374
BFGS:    3 10:57:32       -8.302529         0.361009
BFGS:    4 10:57:32       -8.307171         0.138555
BFGS:    5 10:57:32       -8.307618         0.087247
BFGS:    6 10:57:32       -8.308209         0.081192
BFGS:    7 10:57:32       -8.308771         0.055752
BFGS:    8 10:57:32       -8.308983         0.019065
BFGS:    9 10:57:32       -8.309013         0.005160
BFGS:   10 10:57:32       -8.309014         0.000345
BFGS:   11 10:57:32       -8.309014         0.000018
BFGS:   12 10:57:33       -8.309014         0.000000
BFGS:   13 10:57:33       -8.309014         0.000000
Minimization converged after 13 steps.
Maximum force component: 3.454688375375472e-32 eV/Angstrom
Maximum stress component: 5.513120131146543e-10 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([[2.580895183971838, -3.241976703440067e-17, -1.35265026821552e-36], [-1.290447591985919, 2.2351207938245246, -6.7804547972696306e-37], [2.4277727422861894e-36, -3.5196946653968895e-35, 4.204164280940356]])
forces =  [[-1.98824933e-33 -3.44374885e-33 -3.45468838e-32]
 [ 1.32549955e-33  4.59166514e-33  3.45468838e-32]]
stress =  [-2.04281461e-10 -2.04281461e-10 -5.51312013e-10 -2.18619317e-34
 -3.78659764e-34 -1.06727035e-25]
energy per atom =  -4.15450699642041
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0