The ABINIT Users Mailing List ( CLOSED )

[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