[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

[jiaxu yan]

Hi Everybody,


I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene.
The available example (PP/examples/WannierHam_example)
 runs well, but the graphene case fails. After scf and nscf calculations,
one problem occurs always during the third step :

                                     *            WARNING: k-points set is
in the irreducible brillouin zone.*

*                                                                 Wannier
energies and occupations are wrong!*
* Atomic wfc used for LDA+U Projector are orthogonalized*



* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine wannier_proj (1):     wrong orthogonalization on
k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*

*     stopping ...*
My wannier_hamilt.in shows here:



*&inputpp prefix='graphene' outdir='./' nwan =2*
*plot_bands=.true.*









*/WANNIER_AC Wannier# 1 4  5 atom 1 p 3 1.0 Wannier# 2 4  5 atom 2 p 3 1.0/*
The related scf and nscf  files are also attached, anybody can give me some
suggestions?

Wayne, Yan
Division of Physics and Applied Physics
School of Physical and Mathematical Sciences
Nanyang Technological University, Singapore
yanjiaxu at gmail.com


2014-04-25 19:28 GMT+08:00 jiaxu yan <yanjiaxu at gmail.com>:

> Hi Everybody,
>
>
> I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene.
> The available example (PP/examples/WannierHam_example)
>  runs well, but the graphene case fails. After scf and nscf calculations,
> one problem occurs always during the third step :
>
>                                      *            WARNING: k-points set
> is in the irreducible brillouin zone.*
>
> *                                                                 Wannier
> energies and occupations are wrong!*
> * Atomic wfc used for LDA+U Projector are orthogonalized*
>
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine wannier_proj (1):     wrong orthogonalization on
> k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
> *     stopping ...*
> My wannier_hamilt.in shows here:
>
>
>
> *&inputpp prefix='graphene' outdir='./' nwan =2*
> *plot_bands=.true.*
>
>
>
>
>
>
>
>
>
> */WANNIER_AC Wannier# 1 4  5 atom 1 p 3 1.0 Wannier# 2 4  5 atom 2 p 3
> 1.0/*
> The related scf and nscf  files are also attached, anybody can give me
> some suggestions?
>
> Wayne, Yan
> Division of Physics and Applied Physics
> School of Physical and Mathematical Sciences
> Nanyang Technological University, Singapore
> yanjiaxu at gmail.com
>
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