[DFTB-Plus-User] A question

Robyn.Shi at csiro.au Robyn.Shi at csiro.au
Tue Nov 22 23:45:18 CET 2011

An urgent question. What is the maximal angular momentum for oxygen? Does oxygen have to use "d"? 


Best regards,


-----Original Message-----
From: dftb-plus-user-bounces at dftb-plus.info [mailto:dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Bálint Aradi
Sent: Wednesday, 23 November 2011 12:57 AM
To: Nénon Sébastien
Cc: DFTB+ User
Subject: Re: [DFTB-Plus-User] waveplot: uncomplete set of orbitals obtained

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

More information about the DFTB-Plus-User mailing list