[Pw_forum] how to use startingpot for different ecutwfc?

[Duy Le]

Hi,First of all, I am not sure why you changed number of k-points and/or
ecutwfc, the wave function was read successfully. As I remembers, the wave
functions expansion has k and G as indexes. So, when you changed number of
k-points or cutoff energy, the wavefunction must not be read successfully.
Anyway, this is not the problem you are asking.

For "dimensions do not match": The dimensions of charge density usually
depends on the size of unit cell and the energy cutoff for charge density.
You probably changed the energy cutoff for charge density.

If you do want to change the energy cutoff for charge density, you should
consider to fix nr1, nr2, and nr3.

D.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.


On Thu, Oct 15, 2009 at 6:19 PM, Ricardo Faccio <rfaccio at fq.edu.uy> wrote:

> Dear QE users
> I want to perform a convergence study on k-points and ecut for any
> selected material. Let’s take Si for example.
> I used “startingwfc” and “startingpot” in order to use the last
> convergence stuff as a starting point for the next one.
> In the case of k-points there is no problems, we can use the
> charge-density and wfc without problems. But, when we increase the Ecut,
> pw.x stops with this error:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from read_rho_xml : error #         1
>     dimensions do not match
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Is there exist any way to use the previous charge-density in order to
> generate the starting potential? In particular looking for convergence in
> Ecutwfc
> I spent lot of time starting from the superposition of atoms.
> Thanks in advance.
> Ricardo
>
> --
>  -------------------------------------------------------------------------
> -----   Dr. Ricardo Faccio
>
>  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
>  Facultad de Química, Universidad de la República
>       Av. Gral. Flores 2124, C.C. 1157
>       C.P. 11800, Montevideo, Uruguay.
>  E-mail: rfaccio at fq.edu.uy
>  Phone: 598 2 9241860 Int. 109
>             598 2 9290705
>  Fax:    598 2 9241906
>  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091015/77414a01/attachment.htm