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

[Bálint Aradi]

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/

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