10
$\begingroup$

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.

$\endgroup$
5
  • $\begingroup$ How does one actually do this task? Maybe something can be written. $\endgroup$ Commented Oct 31, 2020 at 13:28
  • $\begingroup$ You can first read the EIGENVAL file and then exclude all fake k-points. $\endgroup$
    – Jack
    Commented Oct 31, 2020 at 14:01
  • $\begingroup$ What are fake k-points? $\endgroup$
    – Camps
    Commented Oct 31, 2020 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 $\endgroup$ Commented Oct 31, 2020 at 18:11
  • $\begingroup$ By fake k-points I mean zero weight k-points. $\endgroup$
    – Chi Kou
    Commented Oct 31, 2020 at 22:54

1 Answer 1

5
$\begingroup$

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

$\endgroup$
5
  • 1
    $\begingroup$ 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
    Commented Nov 5, 2020 at 12:28
  • 1
    $\begingroup$ This could have been an HNQ if you answered just 2 days earlier! $\endgroup$ Commented Nov 8, 2020 at 0:29
  • $\begingroup$ Can I change MATPLOTIB in the plot script to another program? $\endgroup$
    – 샤다ㅏ
    Commented Feb 20, 2022 at 13:50
  • $\begingroup$ This is a python script. Of course, you can change it if you are using another package supported by the Python language. $\endgroup$
    – Jack
    Commented Feb 20, 2022 at 14:07
  • $\begingroup$ @샤다ㅏ May the Python environment is not OK. $\endgroup$
    – Jack
    Commented Feb 25, 2022 at 0:07

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .