[Pw_forum] Graphene band structure

Giovanni Cantele giovanni.cantele at spin.cnr.it
Tue Apr 19 11:34:22 CEST 2011

On Apr 19, 2011, at 8:17 AM, Mahdi Faqieh nasiri wrote:

> Dear all,
> I'm trying to draw Graphene band structure.
> i do "calculation= "scf" "bands'" and a define a K-path.
> Then execute bands.x. and plotband.x.
> but the graph in M-K is Completely different  with TB graph.
> please take a look to this files.
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
> <3.rar><bands 1.jpg>_______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

As far as I understand, the path you follow is K-G-M-K.
Not sure about that, but maybe you chose the "wrong" M point. While any path within the BZ is acceptable,
the comparison with other calculations needs you follow exactly the same (or an equivalent) path.
Please refer to the attached pdf, but basically, the band structure you expect is (or should be!) obtained
if you replace your M=(0,0.58) with M'=(0.5,0.29).


PS just to point out that using free software should be everywhere encouraged,
the attached plot was produced in 5 minutes using the GeoGebra software.


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Giovanni Cantele, PhD
CNR-SPIN and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
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