[Wien] plz help required

[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 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
>>
>>
>>
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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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