[Pw_forum] convergence test for chromium

[udayagiri sai babu]

Dear Lorenzo paulatto I did not understand what you said but i am using
ecutrho=10*ecutwfc.

On Wed, Sep 30, 2009 at 9:30 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu
> <udayagiri3 at gmail.com> ha scritto:
>
> > Dear all
> > I did convergence tests for chromium. The ecut value i obtained for
> > energy converged to 1mRyd is 60Ryd! which i believe is very high for an
> > Ultra Soft PP can somebody tell me if i am doing something wrong. Given
> > below are my
> > sample input file and ecut vs total energy.
>
> Dear Udayagiri,
> what about the cutoff for charge density?
> One good procedure to find a nicely converged cutoff is to increase
> ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce
> ecutwfc keeping ecutrho fixed.
>
> Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc
>
> best regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
>     *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090930/6f5b1b29/attachment.html>