[Wannier] BoltzWann for one-dimensional systems?

[Hung Nguyen]

Dear Giovanni Pizzi,

Thank you very much for your suggestion.
I got it and i will try to modify boltzwann.F90 for 1D-systems.

Thank you once again.

Best,
Nguyen Tuan Hung

Sincerely yours,

Mr. Nguyen Tuan Hung
------------------------------------------------------------
Department of Physics, Tohoku University
add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan
tell: +81-22-795-7754 fax 6447
------------------------------------------------------------


On 18 November 2014 00:02, Giovanni Pizzi <giovanni.pizzi at epfl.ch> wrote:
> Dear Hung Nguyen,
> indeed, BoltzWann supports at the moment only 2D and 3D systems, and I am
> not currently planning to implement the 1D case.
> However, doing it should be pretty straightforward. I suggest that you go
> into the code, and check for the points where the 2D case and the 3D case
> are different. In a similar way, you can try to implement the 1D case. The
> file is in src/postw90/boltzwann.F90, and you should look for the use of the
> flag boltz_2d_dir_num. I think that all modifications should be confined to
> only one place in the code (the idea is that you should only invert the
> component of the electrical conductibility in your 1D direction, rather than
> the full 3D matrix).
>
> Best,
> Giovanni
>
> --
> Giovanni Pizzi
> Post-doctoral Research Scientist
> EPFL STI IMX THEOS
> MXC 340 (Bâtiment MXC)
> Station 12
> CH-1015 Lausanne (Switzerland)
> Phone: +41 21 69 31124
>
>
>
>
> On 15 Nov 2014, at 19:11, Hung Nguyen wrote:
>
> Dear All,
>
> I am trying to calculate Wannier90 with BoltzWann for one-dimensional
> systems such as Carbon Nanotubes or Nanowires. However, BoltzWann does
> not seem to support the 1-D systems. Any advice that can help me in
> this problem?.
>
> Thank you very much for your support.
>
> Sincerely yours,
>
> Nguyen Tuan Hung
> ------------------------------------------------------------
> Department of Physics, Tohoku University
> add: Aramaki Aza Aoba, Aoba-ku, Sendai 980-8578, Janpan
> tell: +81-22-795-7754 fax 6447
> ------------------------------------------------------------
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