[Pw_forum] relaxation

[Jess Kondor]

Hi Axel,

>
> if you want to converge the geometry tightly, you have to converge
> the wavefunction even more tightly. also, you may run into 'ripples',
> particularly when using ultra-soft pseudopotentials.
> in that case, you may also need to crank up the density cutoff.
>
>
Thank you for suggestions, I'll try it. By the way, I use ecutwfc=35 Ry, and
ecutrho=350 Ry, I think it was enough for ultrasoft PP.

cheers,
  jess
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070529/6a900975/attachment.html>