[Pw_forum] Error when using wannier_ham.x for graphene

[jiaxu yan]

> Hi Dmitry Korotin
>
>
>
> Following your suggestions, I have got the Wannier functions for C-pz
> orbitals near the Fermi level. One point should be noted p should be set to
> 1 in wannier_hamilt.in, although p =3 for pz orbitals in the manual.
> Thanks for your kindness.
>
>
>
> Another question about the format of obtained *hamilt* file: In the NiO
> example, there are 8 nwan and 8 bands, the obtained Hamiltonian matrix in
> each K point should be 8*8, right? However, in *hamilt* file, the matrix
> seems 64*2 in each K-point?
>
>
>
> *Hamilt file:*
>
> *    1728           8*
>
> *0.001157407407*
>
> *  9.68884943 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  9.55815452 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  9.55815452 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  9.68884943 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  9.55815452 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  8.34282703 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  8.34282703 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> * 0. 0.*
>
> *  8.34282703 0.*
>
> *… …*
>
>
>
>
>
>
>
> Wayne, Yan
>
> Division of Physics and Applied Physics
>
> School of Physical and Mathematical Sciences
>
> Nanyang Technological University, Singapore
>
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&inputpp
 prefix='NiO'
 outdir='./'
 nwan = 8
plot_bands=.true.

/
WANNIER_AC
 Wannier# 1 2 9
 atom 1
 d 1 1.0
 Wannier# 2 2 9
 atom 1
 d 2 1.0
 Wannier# 3 2 9
 atom 1
 d 3 1.0
 Wannier# 4 2 9
 atom 1
 d 4 1.0
 Wannier# 5 2 9
 atom 1
 d 5 1.0
 Wannier# 6 2 9
 atom 2
 p 1 1.0
 Wannier# 7 2 9
 atom 2
 p 2 1.0
 Wannier# 8 2 9
 atom 2
 p 3 1.0
/

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