[Pw_forum] Problem in Bands of Graphene Nanoribbon

临风弄笛 809997648 at qq.com
Mon Jul 2 13:24:21 CEST 2012


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!
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