[Wannier] BoltzWann for one-dimensional systems?

[Giovanni Pizzi]

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
------------------------------------------------------------
_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20141117/c6cbfdff/attachment.html>