[DFTB-Plus-User] A question

[Robyn.Shi at csiro.au]

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

Thanks.

Best regards,

Robyn



-----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,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/