[Wannier] plot bandstructure
a.mostofi at imperial.ac.uk
Sun Sep 7 18:05:29 CEST 2014
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.
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
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,
Università Cà Foscari di Venezia
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