[QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals

[Hari Paudyal]

Do you have enough memory? Looks like a memory issue.

Best,
Hari Paudyal

On Mon, Sep 19, 2022 at 4:34 PM Simon Imanuel Rombauer <
simon.rombauer at student.uni-augsburg.de> wrote:

> 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 tutorial is just out of date for some reason - does anyone here know how to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
>
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