[DFTB-Plus-User] dftb+ 1.3p1, example (first calculation with dftb+) does not converge

[Stefan Boresch]

Hi Bálint,

great catch! In my defense, the typo is in the example box of the
documentation webpage, from which I copied and pasted ..

With the corrected input, the example runs as expected.

Thanks for the super quick reply!

Stefan

On Tue, May 30, 2017 at 11:31:15AM +0200, Bálint Aradi wrote:
> Hi Stefan,
> 
> >   SlaterKosterFiles {
> >     O-O = "O-O.skf"
> >     O-H = "O-H.skf"
> >     H-O = "O-H.skf"
> >     H-H = "H-H.skf"
> >   }
> 
> it's a typo, you should write
> 
> H-O = "H-O.skf"  (and not "O-H.skf")
> 
> Also, generally I'd advice to use Type2FileNames, which creates the file
> names automatically:
> 
> SlaterKosterFiles = Type2FileNames {
>   Prefix = "./"
>   Separator = "-"
>   Suffix = ".skf
> }
> 
> Best regards,
> 
> Bálint
> 
> -- 
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> 
>