[Pw_forum] regarding Wannier transport code

[T.Maitra at tnw.utwente.nl]

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


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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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