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
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
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 oc
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 wrote:
> You can put in
>
> i) the s
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