[DFTB-Plus-User] waveplot: uncomplete set of orbitals obtained

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Nov 22 14:56:57 CET 2011

Dear Sébastien,

> Here are the files you requested to reproduce the error I did.
> I packed the files in .tar format. There are all the files used for the calculation, and in the MO folder, the files used for waveplot.

 Sorry for the long delay. I had a look on your problem. The reason for
the strange orbitals is the fact, that in your DFTB+ calculation you
only use "p" as maximal angular momentum, which is wrong, as "d" has to
be used for S in the mio set. Consequently, the waveplot program makes a
complete mess, as the basis information you provide (wfc-*.hsd) tells
it, sulfur has s,p,d orbitals, while it only finds s,p in eigenvec.bin.

  Best regards,


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

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