[Pw_forum] regarding Wannier transport code

[T.Maitra at tnw.utwente.nl]

Dear Dr. Stefano de Gironcoli,

Sorry, I thought Pwscf forum also addresses questions on Wannier transport (wanT) code.
Please let me know if I am wrong.

-Thanks & regards
Tulika





-----Original Message-----
From: pw_forum-bounces at pwscf.org on behalf of Stefano de Gironcoli
Sent: Tue 6/17/2008 4:00 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] regarding Wannier transport code
 
Dear T. Maitra,
  are you addressing your question to the right forum ?
  I found no file named kgrid.f90 in the QE distribution.
  Stefano de Gironcoli  - SISSA and DEMOCRITOS
 
T.Maitra at tnw.utwente.nl wrote:
> Hello,
>
> I am a new user of wannier transport code (wanT). I want to ask two (probably naive) questions
> to the experts of the code.
>
> 1. How does the programme 'kgrid.f90' which is supposed to calculate the k-points
> in the full Brillouin Zone take into account the lattice structure? I mean, for example
> the hexagonal lattice and simple cubic should have different set of k-points.
>
> 2. When I try to do a transport calculation with single k-point along the transport direction
> the code doesn't calculate R = (0,0,1) block of the Hamiltonian matrix. But with more than
> k-points along the transport direction it does it. Why is that so?
>
> Thanks in advance for your reply.
>
> Best regards
> Tulika Maitra
>
>
> -----------------------------------------
> Tulika Maitra
> Computational Materials Science
> Faculty of Science and Technology 
> University of Twente 
> P.O. Box 217 
> 7500 AE Enschede
> The Netherlands
>
> Tel. +31-53-4893168
> Fax: +31-53-4892910
> E-mail: t.maitra at tnw.utwente.nl
> -------------------------------------------
>
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