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Is there any script that can remove fake k-points from a vasprun.xml file for HSE06 band structure calculation? Because removing it manually is a time-consuming task.

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  • $\begingroup$ How does one actually do this task? Maybe something can be written. $\endgroup$ Oct 31 '20 at 13:28
  • $\begingroup$ You can first read the EIGENVAL file and then exclude all fake k-points. $\endgroup$
    – Jack
    Oct 31 '20 at 14:01
  • $\begingroup$ What are fake k-points? $\endgroup$
    – Camps
    Oct 31 '20 at 15:10
  • $\begingroup$ I am pretty sure "Fake" kpoints refer to the actual grid where the HSE06 band structure is calculated at 0 weight kpoints ontop of a normal kpoint grid $\endgroup$ Oct 31 '20 at 18:11
  • $\begingroup$ By fake k-points I mean zero weight k-points. $\endgroup$
    – Chi Kou
    Oct 31 '20 at 22:54
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Here I write a python script to read the EIGENVAL of VASP to exclude the fake points used in the HSE06 band calculation, taking silicon as an example.

The final plot is the following:

enter image description here

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    $\begingroup$ That's a good script. Could you please add more comments to it, so it will be easier for the user to adopt it to any HSE06 bandstructure. Please indicate the lines that should be edited for every use. $\endgroup$
    – Chi Kou
    Nov 5 '20 at 12:28
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    $\begingroup$ This could have been an HNQ if you answered just 2 days earlier! $\endgroup$ Nov 8 '20 at 0:29

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