[DFTB-Plus-User] How to get HOMO and LUMO in waveplot?

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Dec 4 09:28:51 CET 2013


On 12/04/2013 07:59 AM, 孙萍萍 wrote:
> Dear all,
>   I don't know how to plot the LUMO and HOMO for a big system, which contains  915 atoms 6 kinds of elements.
>  According to the PlottedLevels ?
> How should I set  PlottedLevels = { ? } can I respectively get LUMO and HOMO for my system?

PlottedLevels = { MM NN }

where MM is the number of the HOMO level, NN is the number of the LUMO
level. Levels are numbered from lowest in energy to highest, starting
with one.

> Besides, in my band.out file, I can not find the occupation.

Should be the second column.

  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: 263 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20131204/d7581cf0/attachment.sig>


More information about the DFTB-Plus-User mailing list