So in principal the HSE-Bandstructure workflow from atomate can be used in order to generate the bandstructure object, which can than be post-processed in the BranchPointEnergy routine from matminer
Yes - just make sure you have a “uniform” band structure object since that samples k-space (not the “line” mode). Normally the atomate bandstructure workflows compute both, but the HSE band structure routines built into atomate (e.g., atomate/vasp/workflows/base/library/bandstructure_hse.yaml) only compute the line mode band structure in HSE. This is because computing a dense uniform k-mesh is very expensive in HSE since one is not able to do non self-consistent runs with hybrid functionals. You might be able to get away with using the band structure generated from an HSE static run, although this would be coarse mesh and probably better suited towards quick screening than detailed publication.
Sorry, if I have posted this topic in the wrong forum
I think you are fine, I am actually glad someone started using the matminer list, hopefully this will encourage others. If you have further questions about the workflow you should post in atomate. Probably, you will in the end get me responding no matter where you post
On Sun, Feb 18, 2018 at 6:26 AM, [email protected] wrote:
thanks for your reply. So in principal the HSE-Bandstructure workflow from atomate can be used in order to generate the bandstructure object, which can than be post-processed in the BranchPointEnergy routine from matminer. I will test it next week. Sorry, if I have posted this topic in the wrong forum. I now realise that my questions were more about the workflow, so the atomate forum was probably better suited for asking this questions.
You received this message because you are subscribed to the Google Groups “matminer” group.
To unsubscribe from this group and stop receiving emails from it, send an email to [email protected].
To view this discussion on the web visit https://groups.google.com/d/msgid/matminer/c53749e2-2579-49d5-a2f6-682373bd14cf%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.