[QE-users] Error in Band structure calculation using hybrid functionals

[Simon Imanuel Rombauer]

Hello Miles,

I've followed the same tutorial to obtain the band structure and DOS for SrTiO3 using the HSE functional. I used QE-7.1 and open_grid.x worked for me, so I suppose the problem has to do with your input files.
What do they look like?

Best,
Simon

Am Montag, September 19, 2022 19:45 CEST, schrieb "Johnson, Miles R." <mjohnso7 at caltech.edu>:

> Hello all,
> 
> I am trying to follow this tutorial: https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/
> in order to perform a band structure calculation using a hybrid functional (hse). When I run the first scf calculation, it ends as shown in one of the pictures below, saying the calculation converged but then having some kind of "Bad Termination"; notably, it does not say it wrote all output data to the .save file as it usually does.
> 
> When I try to run open_grid.x as the next step specified in the tutorial, I get an error as shown in the second picture, as though a file is missing.
> 
> Some comments on the tutorial seem to be having the same issue, and the only suggested solution is to use an older version of QE. Perhaps the tutorial is just out of date for some reason - does anyone here know how to calculate a band structure and/or density of states with hybrid functionals?
> 
> Thanks,
> Miles
> [https://christophwolfat.files.wordpress.com/2018/10/bands-1.png]<https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/>
> Band structure calculations in QE using hybrid functionals<https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/>
> In recent years the interest in hybrid functionals (that is the incorporation of parts of Hartree-Fock exchange in calculations based on common approximations of exchange-correlations such as LDA, GGA and so on) has steadily increased owing to its improvement over most common functionals, especially when it comes to band-gap calculation of extended solids - see…
> christoph-wolf.at
> 
> 
> [cid:e273da82-0a5b-4ffc-862c-474975285499]
> 
> [cid:bfc726b4-7cf7-46d7-92dc-e8f3c5d7c265]
> ---Sender---
> Miles Johnson
> Applied Physics PhD candidate, California Institute of Technology
> mjohnso7 at caltech.edu