lars.matthes at uni-jena.de
Wed Nov 23 13:25:32 CET 2011
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.
2011/11/23 Lars Matthes <jenaparadies at googlemail.com>
> Dear Winfred Mulwa,
> the attached file seems as if it has been generated with some kind of
> post-processing tool. Can you please send the file generated by Quantum
> Espresso as well?
> 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
>> Lars Matthes
>> Institut für Festkörpertheorie und -optik
>> Friedrich-Schiller-Universität Jena
>> Max-Wien-Platz 1
>> 07743 Jena
>> Phone: +49.3641.947163
>> Mail: <http://www.democritos.it/mailman/listinfo/pw_forum>
>> Lars.Matthes at uni-jena.de
Institut für Festkörpertheorie und -optik
Università degli Studi di Roma Tor Vergata
Dipartimento di Fisica
Teorie di Fisica della materia
via della Ricerca Scientifica 1
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