Problem calculating band structure with HSE06 and KPOINTS_OPT file

[hatedark1]

Dear fellows,

I am trying to calculate the band structure of GaAs using the HSE06 hybrid functional using the KPOINTS_OPT file and Vasp 6.4.0. When I plot the band structure using py4vasp, I only get the energies on the automatic k-points mesh of the SC calculation, not in the high symmetry points along the path specified by the KPOINTS_OPT file (image below. The amount of k points is small to reduce the run time for testing).

Screenshot 2023-04-18 212451.png

The input and output files of the calculation are in the zip file attached.
Could you help me with this?

Best regards,
Renan Lira.

[ferenc_karsai]

First problem is that KPOINTS_OPT does not work together with NSW>0. It simply runs the calculation but won't use the KPOINTS_OPT file. In a successful run you should see the following lines in the stdout after the regular SCF convergence:
k-point batch [1-3\24]
...

So I suggest first optimize your structure with IBRION and NSW>0. After that remove the IBRION and NSW line (or set NSW=0) and run with the KPOINTS_OPT file.

For the plotting with py4vasp you have to specify that the KPOINTS_OPT file is used:
mycalc.band.plot(source="kpoints_opt")
In order to find this you could also write help(mycalc.band.plot).
It is also covered in this talk:
https://www.youtube.com/watch?v=zNc0bx8FTlU

[hatedark1]

Just to add to my initial post, I have tried performing a SC calculation with PBE, copying the WAVECAR file into a new folder and performing the calculation with HSE06 in the new folder. The output is different now and the PROCAR_OPT file was successfully generated; however, when plotting the band structure I get the same results as before.

The INCAR files for the PBE run and HSE06 run, along with the OUTCAR and PROCAR_OPT files for the HSE06 run are attached below. The rest of the input files are the same as posted before.

Best regards,
Renan Lira.

[hatedark1]

Thank you very much for your reply.

Optimizing the structure first with IBRION and NSW>0 and then running again without IBRION and NSW tags produced the PROCAR_OPT file and the lines
k-point batch [1-3\24]
...
were present in the stdout file.

Specifying the KPOINTS_OPT when plotting the bands on py4vasp worked too. However, the command I used was mycalc.band.plot("kpoints_opt") without the "source=", which produced an error (see image below). The help(mycalc.band.plot) command was not very helpful, as you can see on the image.

I was not able to use the Microsoft teams link to check on the talk.

Best regards,
Renan Lira.

Screenshot 2023-04-19 111751.png

[ferenc_karsai]

Sorry, I opened it in teams and sent you the wrong link.
Here is the corresponding youtube link:
https://www.youtube.com/watch?v=zNc0bx8FTlU

I am also correcting the link in the original post.