[Wannier] the MLWFs of graphene

[奚晋扬]

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



-------------- next part --------------
A non-text attachment was scrubbed...
Name: xx.nscf
Type: application/octet-stream
Size: 8074 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xx.pw2wan
Type: application/octet-stream
Size: 77 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xx.win
Type: application/octet-stream
Size: 6653 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xx.wout
Type: application/octet-stream
Size: 65259 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: xx.scf
Type: application/octet-stream
Size: 998 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: band.JPG
Type: image/jpeg
Size: 46853 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120705/9ddf8f3e/attachment.jpe>