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). Giovanni 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. -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 - Fax: +39 081 676346 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/8415bf19/attachment-0002.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: hexagonal.pdf Type: application/pdf Size: 19379 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110419/8415bf19/attachment-0001.pdf -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110419/8415bf19/attachment-0003.htm
