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[apirath@hpcc.nectec.or.th]

C2 molecule has a problem about degeneracies at the Fermi level, and it causes
convergence difficulties.
Phys. Rev. B 43, 7312 (1990) 

I changed the occopt to be the metallic occupation with some smearing, and the
results is ok now.

Thank you very much.

Apirath


Quoting Xavier Gonze <gonze@pcpm.ucl.ac.be>:

> apirath@hpcc.nectec.or.th wrote:
> > Hi all, 
> > 
> > I have a problem in determining the bond length of a Carbon dimer 
> > molecule.
> 
> 
> If I remember correctly, the C2 molecule is pathological : there
> is a near-degeneracy of the electronic ground-state in LDA, in a large
> region of bond lengths.
> Then, what you observe is simply the sudden switch of one type of
> ground-state
> to the other ...
> 
> Xavier
> 




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