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

Nénon Sébastien s.nenon at ism.u-bordeaux1.fr
Wed Sep 28 14:18:48 CEST 2011


Dear DFTB+ users,

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.

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

Thank you for your help.

____________________________________
Sébastien Nénon
Institut des Sciences Moléculaires
Université Bordeaux 1
351 cours de la Libération
33405 Talence cedex
s.nenon at ism.u-bordeaux1.fr 


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