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 16:59:02        9.693160        27.848187
BFGS:    1 16:59:02      -18.522185         4.677819
BFGS:    2 16:59:02      -18.588147         4.493974
BFGS:    3 16:59:02             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-01 6.66666670e-01 0.00000000e+00]
 [6.66666663e-01 3.33333337e-01 1.75540490e-36]]
cellpar =  Cell([[2.458827519496487, -2.2017434371918788e-17, 2.4536114810608863e-38], [-1.2294137597482435, 2.1294070954082343, -2.453611481060852e-38], [1.5862915900979036e-36, 6.43671208259098e-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 16:59:03             nan              nan