[Pw_forum] Generating pseudo potential

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Tue Aug 31 09:25:47 CEST 2010

On Tue, 31 Aug 2010 00:23:57 +0200, Vo, Trinh (388C)  
<Trinh.Vo at jpl.nasa.gov> wrote:
> The calculation is still finished, but I am not sure this warning means  
> something would not be correct in the calculation results.

Dear Vo trinh, do not worry about those warning (as long as the  
calculation eventually converges).

> For example, it predicts the Ecut for  wfc  4f  of 793Ry.  I can  
> increase rcut for this wfc 4f to make this suggested Ecut value  
> decrease, but it will become very soft.

Well, being soft is a good quality for a pseudopotential! Anyway,  
suggested values of cutoff are actually suggested: only testing in a  
plane-wave calculation can give a real estimate.
As you are not specifying you're choice of rcut I cannot tell if they are  
reasonable or not.

> Thank you very much,

you're welcome

Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

More information about the users mailing list