On Jul 2, 2012, at 1:24 PM, ???????? wrote: > Hi! All > I'm trying to calculate the quantum conductance of quasi one dimension > structure with Wannier90 and PWscf. > But the one dimension band structure of suppercell is weird: bands with high > energy seem very "crowded". > I meet this problem when calculating Al nanowire and graphene nanoribbon. It > seems a computation error as > energy seems to be limitted in a small range. > I have raised the value of cutoff and distance between nanoribbons in > directions perpendicular to transport, > but results changed little. > My friend plots the bands of graphene nanoribbon with fplo, which can be a > reference I think. > > The input files and bands are in attachment. > > Thank you very much! > <nscf.in><scf.in><bands.jpg><bands_fplo.jpg>_______________________________________________
It seems that your band structure is correct. If you want to look at higher energy bands, due to the presence of these "free-electron-like" states, you must increase nbnd. The Wannier90 procedure might be useful to single out bands with a specific atomic character (e.g. those deriving from the pz orbitals of C atoms). See, as an example, Fig. 2 of Nano Lett., 2009, 9 (10), pp 3425?C3429. Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o 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 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/20120702/e737875b/attachment-0001.htm
