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 14:59:49       -7.694952         3.737459
BFGS:    1 14:59:49       -8.038140         2.342458
BFGS:    2 14:59:49       -8.228542         1.233374
BFGS:    3 14:59:49       -8.302529         0.361009
BFGS:    4 14:59:49       -8.307171         0.138555
BFGS:    5 14:59:49       -8.307618         0.087247
BFGS:    6 14:59:49       -8.308209         0.081192
BFGS:    7 14:59:49       -8.308771         0.055752
BFGS:    8 14:59:49       -8.308983         0.019065
BFGS:    9 14:59:49       -8.309013         0.005160
BFGS:   10 14:59:49       -8.309014         0.000345
BFGS:   11 14:59:49       -8.309014         0.000018
BFGS:   12 14:59:49       -8.309014         0.000000
BFGS:   13 14:59:49       -8.309014         0.000000
Minimization converged after 13 steps.
Maximum force component: 6.627497757514889e-34 eV/Angstrom
Maximum stress component: 5.513119826935193e-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, -2.6963199388934573e-17, 6.749717111028625e-37], [-1.290447591985919, 2.235120793824524, 1.8885363204992046e-35], [4.1464422494567085e-36, 1.2819330533600778e-35, 4.204164280940356]])
forces =  [[-3.31374888e-34  5.73958142e-34  4.84958487e-69]
 [ 6.62749776e-34 -6.92389775e-51  1.73326431e-70]]
stress =  [-2.04281568e-10 -2.04281568e-10 -5.51311983e-10  3.27928975e-34
  5.67989646e-34  5.81451621e-26]
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