[DFTB-Plus-User] Fe/H/C system

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu May 12 09:05:01 CEST 2011

Dear Debasis,

> I am trying to compute a system which has Fe, C, H. I am using the skf
> files in the trans3d. The code stop and apparently does not find the C-C
> .skf. I see there is no C-C, C-H and H-H skf files in this directory. 
> The documentation says trans3d "Requires" mio.  Does it mean that I have
> to take the missing skf files from mio?

 Yes, this is exactly what it means.

 Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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