[Pw_forum] Suggested cutoff for wfc and rho - reg.,

[Julen Larrucea]

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
>
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>



-- 

-- 
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
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