[Pw_forum] graphene conduction bands

fabrizio gala fabrizio.gala at uniroma1.it
Thu Apr 4 13:07:30 CEST 2013


Dear all,
I am tryng to evaluate the graphene electron bands with QE, however, i 
miss (almost) completely the trend of the first conduction band.

In the attachment you can find my imput file for the scf+nscf 
calculations together with the computed electron bands  (the ps file).
Any suggestion will be greatly appreciated
best regards

-- 
Dr. Fabrizio Gala
Dipartimento di Scienze di Base e Applicate per l'Ingegneria,
Sezione di Fisica.
La Sapienza,University of Rome
and
Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia (CNISM)

via A. Scarpa 14-16
00161 Rome - ITALY
phone: +390649766772
fax:   +390644240183

-------------- next part --------------
A non-text attachment was scrubbed...
Name: one_sheet_graphene.bands.ps
Type: application/postscript
Size: 20160 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130404/e24b4605/attachment.ps>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: one_sheet_graphene_alat.5.bands.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130404/e24b4605/attachment.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: one_sheet_graphene_alat.5.scf.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130404/e24b4605/attachment-0001.ksh>


More information about the users mailing list