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?
how to setup KPOINTS file for GW band structure
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Re: how to setup KPOINTS file for GW band structure
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.
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.