[Pw_forum] Pw_forum Digest, Vol 9, Issue 11

[EG Kim]

Dear Prof. Giannozzi,

Thanks much for the reply.  Conor Hogan also tipped off me about the data file
the other day.

Regards,

EG

> ------------------------------
>
> Message: 4
> Date: Mon, 10 Mar 2008 19:01:38 +0100
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Subject: Re: [Pw_forum] Significant figures of band energies
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <47D57782.7050101 at nest.sns.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> EG Kim wrote:
>
> > Would there be an input parameter in version 3.2.3 that controls the
> > number of significant figures of printed band energies?
>
> no, there isn't one, and I hope there will never be one. First of all,
> there are already way too many input options. Second, we already print
> way too many (in-)significant figures. Third, data with full precision
> is available from data file. The print format can be easily changed
> anyway (routine print_ks_energies in the CVS version)
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>

--
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| Eung-Gun Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
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| +1.215.327.7315
| egk at gatech.edu
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