[Wannier] Error when using wannier_ham.x for graphene

[jiaxu yan]

Hi Giovanni Pizzi

pls ingnore the repeated email. Thanks for your suggestions. I will try
later.


* Wayne, Yan** Division of Physics and Applied Physics*

* School of Physical and Mathematical Sciences*
* Nanyang Technological University, Singapore*
2014-05-06 16:29 GMT+08:00 jiaxu yan <yanjiaxu at gmail.com>:

>   Hi all
>
> Sorry to bother you again. Still the same problem: How to get the k-space
> H(k) in Wannier functions basis
> instead of the real space Hamiltonian H(R) given in case_hr.dat? After scf
> and nscf calculations, I want to obtain the model Hamiltonian using
> wannier_ham.x for graphene. I have tried different version of pwscf and
> different potential...But it always failed and one error always occurs:
>
>
>
>
> * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine wannier_proj (1):     wrong orthogonalization on
> k-point %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*
>
> *     stopping ... *
>
> I am struggling and need help.... Anyone can help me fixing this problem?
> All related files are attached.
>
>
> Wayne, Yan
> Division of Physics and Applied Physics
> School of Physical and Mathematical Sciences
> Nanyang Technological University, Singapore
>
>
>
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