The ABINIT Users Mailing List ( CLOSED )

[Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>]

Lilia Boeri wrote:

> Dear Hongjun,
> You should raise nstep, as the code suggests. The error message is telling 
> you that you are doing too few self-consistent cycles.
> Lilia
>
>
>
> > Dear users of ABINIT:
> >  When I calculate Wurzite  InN ,I have some trouble in SCF cycles.


It is also the case that InN in GGA or LDA has
a very small or zero gap, in which case dealing with
it the metallic way may be a good idea (smearing
and such).

 Vincenzo




--

    vincenzo.fiorentini@dsf.unica.it
    INFM - Dipartimento di Fisica
    Universita' di Cagliari
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