[Wien] plz help required

[Peter Blaha]

The most flexible way is the "structeditor" in WIEN2k which allows also to create a [012] plane.
(be sure, you know wether this plane is with respect to R or H axis !!!)

But this requires    octave  (and dx)   and a little playing around ....

Am 22.02.2012 14:29, schrieb arqum hashmi:
> Thanks a lot Sir Laurence and P.Blaha
>
> i will work out on this as you suggested.
>
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> *From:* Laurence Marks <L-marks at northwestern.edu>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, February 22, 2012 5:13 AM
> *Subject:* Re: [Wien] plz help required
>
> 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 <http://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 <mailto: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 <mailto:pblaha at theochem.tuwien.ac.at>>
>     *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at <mailto: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
>      >
>      >
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>     --
>
>     P.Blaha
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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-- 

                                       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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