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

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Sep 28 17:13:35 CEST 2011

Dear Sébastien,

> I tried to visualize the orbitals for a system using waveplot, and I got a strange result. Some existing orbitals seem not to be constructed. 
> My test system was a single D2h symetric molecule, and atoms that show the same factors in eigenvec.out don't have the same contribution to orbitals. Even worse, some of them have no contribution at all. The same problem is observed with density and total density...
> I am working with DFTB+ 1.1 for the moment, and calculations are not spin polarized.

 Could you send me a self containing example input (incl. SK-files, dftb
and waveplot), so that I can reprocude it? Should your molecule be a
huge one, could you eventually try to reduce it to a smaller one, which
still shows the effect?

> Did someone get the same problem? Is there a way to convert eigenvec.bin in a human readable format to verify it?

 So far, I'm not aware of any problems like this. At the moment we do
not have tools to convert eigenvec.bin to human readable format.
However, eigenvec.bin and eigvec.out should contain the same information.

  Best regards,


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

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