[Wannier] the MLWFs of graphene

奚晋扬 xijy09 at mails.tsinghua.edu.cn
Thu Jul 5 09:02:55 CEST 2012


Dear all,
    I've just used the wannier90 code with the pwscf interface to calculate the electronic structure of graphene for practice.But I have some problems:
    I use 5 MLWFs for a primitive unit cell of graphene:  pz orbitals on every atom and sp2 orbitals on 'every other' atom. But the final spread(Ang^2) is still large(about 6.86). The 5th band of graphene along Gamma-K-M-Gamma is unsatisfactory compared with pwscf calculation.
    The inputs: xx.scf,xx.nscf,xx.pw2wan and xx.win; The outputs:xx.wout and band.JPG are in the attachments.
    Thanke you!
    Best wishes

  Jinyang Xi



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