[Octopus-users] Au_sc.hgh

[Francesco Sottile]

On Wed, 27 Apr 2005, Ioannis Thanopoulos wrote:

>
> Hi All,
>
> I have been experimenting lately with Au_sc.hgh; but, the error
>
> egofv: too many iterations; execution stopping
> z=11.  l= 0  nnode= 1  e=-43399.48115  de= 21421.78225
>
> ends the calculation at a very early stage. Unfortunately, the
> error persist, even after increasing the corresponding maximum
> iteration number in atomic.F90 by a factor of 10 (from 40 to 400)
> and recompiling/rerunning the code. Is a factor of 10 still not enough ?
>

Hi, I have a very little experience with octopus, so cautions are in 
orders with my comments.
Anyway I've already encountered this problem. I 
also tried to increase the number but it didn't work. I then decided to 
rigenerate the pseudopotential and it apparently worked. But, of course, 
as far as I know, it could have been a completely different problem.
bye
f.

> I would appreciate any help/insight regarding this issue.
> Thanks a lot in advance.
>
> Cheers,
>
> Ioannis
>
>
> -- 
>
> Dr. Ioannis Thanopoulos
> Department of Chemistry
> 2036 Main Mall
> University of British Columbia
> Vancouver, B.C., Canada V6T1Z1
> Tel: +1 604 822 8374
> Fax: +1 604 822 2847
> e-mail: ioannis at chem.ubc.ca
>
>
>
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>

  ,ø¤º°`°º¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º¤ø,
  )                                                         (
(    Francesco Sottile  - francesco.sottile at sc.ehu.es       )
  )                                                         (
(      Donostia International Physics Center (DIPC)         )
  )    Apdo 1072, 20018 Donostia / San Sebastian, Spain     (
(     Tel. 0034-943-015423   (Fax. 0034-943-015600)         )
  )                                                         (
  ¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º°`°º¤ø,¸¸,ø¤º¤ø,¸¸,ø¤º°`