element(s):
['Hf']
AFLOW prototype label:
A_hP3_191_ad
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:
['4.9846', '0.62125346']
model name:
Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hf', 'Hf']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  191
cell =  [[4.9846, 0, 0], [-2.4923, 4.3167902277039, 0], [0, 0, 3.0967]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:04:52      -18.745132         1.674195
BFGS:    1 16:04:52      -18.829812         1.474608
BFGS:    2 16:04:52      -18.943301         0.723860
BFGS:    3 16:04:52      -18.981473         0.236681
BFGS:    4 16:04:52      -18.983680         0.259230
BFGS:    5 16:04:52      -18.985385         0.230084
BFGS:    6 16:04:52      -18.987357         0.127853
BFGS:    7 16:04:52      -18.988168         0.039184
BFGS:    8 16:04:52      -18.988319         0.008826
BFGS:    9 16:04:52      -18.988327         0.000846
BFGS:   10 16:04:52      -18.988327         0.000053
BFGS:   11 16:04:52      -18.988327         0.000001
BFGS:   12 16:04:52      -18.988327         0.000000
Minimization converged after 12 steps.
Maximum force component: 9.27946674863533e-33 eV/Angstrom
Maximum stress component: 3.4037714370805805e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hf', 'Hf', 'Hf']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[5.215827009512566, -5.77907682326028e-17, -1.7027863573793463e-36], [-2.607913504756283, 4.5170386919829015, 2.296646235219522e-36], [-4.3453945807856156e-36, -4.350075414971141e-36, 3.100729226173181]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.35750263e-33 -9.27946675e-33 -4.71805841e-69]]
stress =  [-3.40377144e-10 -3.40377144e-10 -5.73882075e-12 -5.50025499e-34
  6.35114740e-35 -3.33635204e-26]
energy per atom =  -6.329442378515059
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0