[Pw_forum] Bismuth Titanate Structure

[dev sharma]

Dear Sir,
 Please tell how to resolve this problems as i am sure about the position of
atoms.. My a, b, c are also in Angstrom. Secondly, when i am running the
same file through PWGui, it is giving error---- wrong number of columns.How
to proceed further.

Thanks

On Fri, Jul 17, 2009 at 4:26 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jul 17, 2009, at 12:36 , dev sharma wrote:
>
> > The output structure in XCRYSden window is seemed to be right
>
> but it isn't. The messages below mean one thing: your data is
> wrong. Remember that a,b,c are in ANGSTROM, and that the
> lattice vectors are those described in the documentation and
> reprinted on output (i.e. not necessarily the axis you like)
>
> > WARNING: Atom 1 and atom 12 are very close !!!
> >          Atom 12 deleted !!!
> > WARNING: Atom 2 and atom 122 are very close !!!
> >          Atom 122 deleted !!!
> > WARNING: Atom 3 and atom 14 are very close !!!
> >          Atom 14 deleted !!!
> > WARNING: Atom 4 and atom 123 are very close !!!
> >          Atom 123 deleted !!!
> > WARNING: Atom 5 and atom 16 are very close !!!
> >          Atom 16 deleted !!!
> > WARNING: Atom 6 and atom 124 are very close !!!
> >          Atom 124 deleted !!!......
>
>
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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