[CP2K:2269] semiempirical calculations

Teodoro Laino teodor... at gmail.com
Tue Sep 15 14:02:17 CEST 2009


could you specify which kind of problem you have? I have my crystal ball 
broken today..

(I checked right now and your input file works perfectly both in serial 
and parallel..optimize or debugged)
Teo

Marius Retegan wrote:
> Hello,
> I'm having some problem running semiempirical calculations with the 
> latest cvs version of the code. The input attached to the e-mail is 
> that of a simple geometry optimization of EtLi with PM6, that is 
> working with a previous version (CP2K| Last CVS entry 
> xray_diffraction.F/1.25/Wed Feb  4 08:44:19 2009), but not with the 
> latest cvs code.
> Any ideas?
> Marius
>
> >




More information about the CP2K-user mailing list