Francesco.Sottile at sc.ehu.es
Thu Apr 28 09:42:29 WEST 2005
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.
> I would appreciate any help/insight regarding this issue.
> Thanks a lot in advance.
> 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
( 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) )
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