[Pw_forum] Bug in axsf generation?

[Tone Kokalj]

On Fri, 2008-10-10 at 08:23 -0600, Jan Beck wrote:
> I have an axsf file that I have generated with quantum espresso's cppp. I
> have checked with the specification of the axsf file format, and the
> output from quantum espresso is consistent with that.

> WARNING: Atom 2 and atom 6 overlap !!!
>       Atom 6 deleted !!!
> WARNING: Atom 2 and atom 10 overlap !!!
>       Atom 10 deleted !!!

I have looked at your file. It is nothing wrong with its syntax, but the
structure is a complete mass: there are many overlapping atoms (look
into the file). Therefore you receive the atom-deleted warnings!

Either your original cp.x file already contains massy structure, or the
cppp utility has a bug (i never used the latter).

Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)