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coordinate system fo epw.out? 
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Joined: Mon Jul 09, 2018 5:31 pm
Posts: 2
University: Arizona State
Post coordinate system fo epw.out?
Hi,

I would like to plot a 2D heatmap of the epc's in the first BZ (for the hexagonal 2D material WS2). EPW lists the coarse k-grid points in Cartesian coordinates, but I don't know if the epc's for each q-point are for relative or Cartesian coordinates. As far as I can tell, I need to write a script to pull the points and organize them since there appears to be no pre-packaged plotting routine to do so, but I'd like to know the meaning of the coordinates first.

Thanks in advance


Mon Jul 09, 2018 5:44 pm
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Joined: Thu Jan 14, 2016 10:52 am
Posts: 151
University: University of Vienna
Post Re: coordinate system fo epw.out?
Hello,

The q points in the fine grid are written in crystal coordinates in the epw output.

Best,
Carla


Tue Jul 10, 2018 7:01 am
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Joined: Mon Jul 09, 2018 5:31 pm
Posts: 2
University: Arizona State
Post Re: coordinate system fo epw.out?
Thanks.


Tue Jul 10, 2018 5:14 pm
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