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

[Dmitry Korotin]

Dear Jiaxu,
please find attached input file that works. An explanation why it is so you
can find in my previous email.


2014-05-05 20:29 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>:

> Hi all
>
> Sorry to bother you again. Still the same problem: 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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>



-- 


Best regards,
Dr. Dmitry Korotin

Institute of Metal Physics
S. Kovalevskaya, 18
620990 Yekaterinburg
Russia
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