[Pw_forum] relax

[Eyvaz Isaev]

Dear Anna,

--- On Fri, 8/29/08, anna.ferrari at unito.it <anna.ferrari at unito.it> wrote:

> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from davcio : error #        12
>      i/o error in davcio
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> the error in the diagonalization is connected with  the
> negative charge?

This one is really very Frequently Asked Question. Please have look at the UserGude (Troubleshooting section).

I do not think it is connected to small negative charge, rather it might be connected to the structure you study.
If you are absolutely sure your structure is correct then add diagonalization='cg' line into your script.

> what can i do to avoid this error?

see before. 

> thanks again
 
Thanks providing your affiliation.

> anna
> 
> 

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

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