[Pw_forum] Bismuth Titanate Structure

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222