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 > > -- + - | 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. + - | +1.215.327.7315 | egk at gatech.edu + -
