[Pw_forum] Bands

Lars Matthes jenaparadies at googlemail.com
Wed Nov 23 13:27:53 CET 2011

Dear Winfred Mulwa,

first, your bands are correctly extracted from the output of Espresso,
although some very low lying bands are missing. The bands show almost no
dispersion, I can just guess, but your lattice constant might be too big
which results in weakly interacting (almost isolated) atoms and therefore
discrete energy levels instead of bands.
...Just an idea.


Università degli Studi di Roma Tor Vergata
Dipartimento di Fisica
Teorie di Fisica della materia
via della Ricerca Scientifica 1
00133 Rome

2011/11/23 Winfred Mulwa <mulwawinfred at gmail.com>

> Dear all
>   I have created the attached bands of doped rutile(TiO2), they are
> closely packed together and
> i don't know the problem. Can any one assist in identifying the problem.
> Mulwa Winfred.
> M Phil Student, Computational Material Science Group,
> Chepkoilel University College
> Eldoret, Kenya.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

Lars Matthes
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena

Phone: +49.3641.947163
Mail:  Lars.Matthes at uni-jena.de
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