[DFTB-Plus-User] How to generate s-k files?

[Bálint Aradi]

Dear Jie,

> Thanks for your reply. Since the only two s-k files we need are for Cu
> and C, I am wondering if there is some way just to create these two
> specific files. Without it, we can't do anything for our project even we
> have the s-k files for all the other elements. Thanks again.

When you've found a specific paper with Cu-C and you want to try the
SK-files mentioned there, contact the authors directly (off-list) to ask
for the SK-files. Especially for the Cu-C, we have already a paper about it:

http://dx.doi.org/10.1039/C4SC00491D

if your simulation is similar to this, you're welcome to try the files.
They should also go to the internet, I've just did not have the time to
document them accordingly so far.

  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/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150511/07a828a2/attachment.pgp>