[Wien] input_files

[Peter Blaha]

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

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                                       P.Blaha
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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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