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)
