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

Paolo Giannozzi paolo.giannozzi at uniud.it
Fri Oct 11 13:24:01 CEST 2013

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


 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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