element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:48        9.693160       27.8482
BFGS:    1 14:44:48      -18.522185        4.6778
BFGS:    2 14:44:48      -18.588147        4.4940
BFGS:    3 14:44:48             nan           nan
Minimization stalled after 3 steps.
Maximum force component: nan eV/Angstrom
Maximum stress component: nan eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[3.33333330e-001 6.66666670e-001 1.14628295e-100]
 [6.66666663e-001 3.33333337e-001 0.00000000e+000]]
cellpar =  Cell([[2.458827519496487, -4.653191665225231e-18, -1.4183224435918374e-83], [-1.2294137597482435, 2.1294070954082343, 1.1013118907724832e-83], [3.18375098770949e-36, -1.8381394897868102e-36, 3.988499999999999]])
forces =  [[nan nan nan]
 [nan nan nan]]
stress =  [nan nan nan nan nan nan]
energy per atom =  nan
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:44:49             nan           nan