how to setup KPOINTS file for GW band structure

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che5-353
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how to setup KPOINTS file for GW band structure

#1 Post by che5-353 » Wed Feb 17, 2021 1:16 pm

if setup KPOINTS to line-mode, as
0.5 0.5 0.5 !L
0.0 0.0 0.0 !G

0.0 0.0 0.0 !G
1.0 0.0 0.0 !X

I got error of "two kpoints equivalence". Then I turn to set one segment,
0.5 0.5 0.5 !L
0.0 0.0 0.0 !G

I got error of "zero weigth“
how to setup KPOINTS?

henrique_miranda
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Re: how to setup KPOINTS file for GW band structure

#2 Post by henrique_miranda » Wed Feb 17, 2021 3:05 pm

The computation of the GW band-structure using line mode is not implemented.
You need to use some method for interpolation of the band-structure like explained in this tutorial:
wiki/index.php/Bandstructure_of_Si_in_G ... WANNIER90)

Alternatively, you can compute the GW corrections on a regular grid and then select from these the points that lie along the desired path.

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