[Wannier] plot bandstructure

[Mostofi, Arash]

Dear Tommaso,

When plotting a band structure you need to specify the path in the Brillouin zone along which to plot it. This is done with the “kpoint_path” input parameter block (see the user guide for more details). In the input file for this particular example with silicon, there should be a block of parameters for specifying the path and which is probably commented out. If you uncomment these lines then it should work.

Best wishes,

Arash

—
Dr Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Imperial College London
Director, Thomas Young Centre @Imperial
Assistant Director, CDT in Theory & Simulation of Materials
Warden, Wilkinson & Weeks Hall




On 23 Jul 2014, at 18:15, Tommaso Francese <neutrinofrancese at gmail.com<mailto:neutrinofrancese at gmail.com>> wrote:

Dear all W. users,
my name is Tommaso Francese and i’m beginner in Wannier90 computational approach. So, it might be a stupid question, but when i try to follow the http://www.wannier.org/cecam07/tutorial_cecam.pdf, i’m able to do the first part (Silicon Valence Bands), until the XcrysDen file generation; but the next (Valence + Conduction State), following the tutorial fails, and the silicon.werr warns me as follow:

 Wannier90: Execution started on 23Jul2014 at 19:08:27
 Exiting.......
 A bandstructure plot has been requested but there is no kpoint_path block

Can you help me?

I added the two strings as suggested in the tutorial, but it doesn’t work.

Thanks in advance for every tips,
Best,
Tommaso.
Università Cà Foscari di Venezia
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