Hello, I wrote a simple script to do that. You can read about it in: http://www.larrucea.eu/checking-optimum-cutoff-qe/
or download it directly in: http://www.larrucea.eu/src/pw_cutoff On Fri, Oct 11, 2013 at 1:24 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote: > On Fri, 2013-10-11 at 16:01 +0530, Muthu V wrote: > > > I have the following Pseudo Potential files for Ti. in all file what > > i observed is > > Suggested minimum cutoff for wavefunctions : 0 Ry > > Suggested minimum cutoff for charge density: 0 Ry > > > > why these values are zero? > > because no automatic way to estimate the needed cutoff is implemented > in the generation algorithm of those pseudopotentials; or, the file > was converted from a different format, not containing such info. Only > specific generation algorithms ("rrkj" and "rrkjus" I think) provide > an automatic estimate of the needed cutoffs. In all other cases, you > have to check for convergence in a simple system > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University of Bremen Phone: +49 421 218 64582 Fax: +49 421 218 64599 http://www.larrucea.eu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131011/ab42e99d/attachment.html
