Thank you for taking the time. My cp.x file was bad to begin with. Sorry to pollute the list like that.
Jan Beck Txl Group > Date: Tue, 14 Oct 2008 10:45:24 +0200 > From: Tone Kokalj <tone.kokalj at ijs.si> > Subject: Re: [Pw_forum] Bug in axsf generation? > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1223973924.1455.9.camel at walk.ijs.si> > Content-Type: text/plain > > 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) > >
