[Wien] plz help required

[Laurence Marks]

One method is to use software such as Cryscon or Crystalmaker to do much of
the work for you, creating a cif file which you import into Wien2k.

Alternatively, you can use pen, paper and some thinking to work out the
initial atomic positions.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Feb 22, 2012 7:06 AM, "arqum hashmi" <arqumhashmi at yahoo.com> wrote:

> Respected Prof Blaha and Wien2k users,
>
> Sir, i understand it. yeah in this way i can do it. But if i want to
> cleave plane [012] of  this rhombohedral cell  then how can i do this.
> Please also give me some hint about this.
>
> i will be very thankful.
>
> Thanks and Regards
> Arqum Hashmi
>
>   ------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, February 22, 2012 4:47 AM
> *Subject:* Re: [Wien] plz help required
>
> Why don't you "test" supercell and see what comes out.
>
> R lattices will be converted into a 3x larger H cell by supercell.
>
> And using this H cell, you can then add vacuum,..... as you want.
>
> Am 22.02.2012 12:57, schrieb arqum hashmi:
> > Dear Prof Blaha and Wien2k users,
> >
> > i am working on rhombohedral system and i want to do some surface
> calculation. is it possible in wien2k because in user guide they said that
> "If the target lattice is P, one can
> > add some vacuum in each direction for surface slabs (or chains or
> isolated molecules) and also add a “top”-layer (repeat the atoms with z=0
> at z=1)".
> > So i want to ask is it possible in wien2k??????? and i f possible then
> how can i do it?????/
> > just give me little bit hint about this.
> >
> > i will be very thankful.
> >
> > Thanks and Reagrds
> > Arqum Hashmi
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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