[Wien] input_files

[Valentina Capogrosso]

Dear Prof. Blaha,
         thank you very much for you reply. I solved the 
problem of partial occupancy using the virtual crystal 
approximation and now it seems working.
Best regards.
   Valentina Capogrosso


On Mon, 17 Oct 2011 09:42:13 +0200
  Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> You can put in
> 
> i) the structure manually (w2web),
> 
> ii) you can use a modified xyz file (see UG xyz2struct)
> 
> iii) you can use   cif2struct  (see UG), either with a 
>cif-file
>                                     or a case.txt file 
>(this will convert a special text file, not a cif file!!)
> 
> partial occupancies:
>Fact is, that one position in space can only be occupied 
>by ONE atom.
> How you model your disorder/partial occupancy depends on 
>you.
> Most convenient is supercell, but you can generate 
>atomic positions also
> yourself and put them into an xyz file.
> However, note: a "cluster of atoms" ???? We use periodic 
>boundary conditions....
> 
> Am 14.10.2011 09:30, schrieb Valentina Capogrosso:
>> Dear Wien2k users,
>> What kind of input files can I use instead of a
>> file.cif in order to create the file.struct?
>> I've also another question about cases of different
>> occupancies of the same crystallographic site by 
>>different
>> kind of atoms. I read in the mailing list that one way 
>>to
>> overcome this problem is to create supercell, are there
>> other solutions? for example is it possible to build up 
>>a
>> cluster of atoms and give it as input file.xyz?
>> Thank you very much in advance.
>> Best regards
>> Valentina Capogrosso
>> _______________________________________________
>> 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: +43-1-58801-15671             FAX: 
>+43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
>http://info.tuwien.ac.at/theochem/
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