The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Unfortunately I have never done any calculation on ZnO. Moreover,
probably no one here has ever done any calculation with HGH psp for
ZnO because the right cutoff energy for this pseudopotential is about
120-150 Ha which require pretty big calculations even for a single
atom. Especially if you are going to break symmetries.


1) I recommend you to first learn the very basics of Abinit. The best
is probably to start with at least the three first tutorials. If you
can not do that, you can't use Abinit for anything. There,  you will
learn that finding the answer to your last question is the very basic
skil you must master to use Abinit. And by the way you will get your
questions answered :-)
2) alternatively, because your problem is quite similar with the one I
deal with in my lecture for a recent summer school, you may be
interested in trying the lecture and tutorial find at:
http://anglade.googlepages.com/idealeaguesummerschool2007
3)You may want to use TM or FHI pseudopotentials. They are really
softer tthan Hgh And will probably save you a lot of time.

regards


On 9/26/07, m_mousavi1980@yahoo.com <m_mousavi1980@yahoo.com> wrote:
>
> Hi
>
> thanks for your answer
>
> can you tell me about acell for zno or how can find it for zno.
>
> I use Hartwigsen-Goedecker-Hutter psp for zn and o
>
> can you tell me about ecut for this psp for zno?
>
> I chose ecut=6 hartree
> Is it true?
>
> thanks
>


-- 
Pierre-Matthieu Anglade