[Pw_forum] Bug in axsf generation?

[Jan Beck]

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)
>
>