Thanks! It looks like it was a memory issue, the scf calculation never finished
and the error message turned out to be in a different output file.
From: Hari Paudyal
Sent: Monday, September 19, 2022 1:58 PM
To: Quantum ESPRESSO users Forum
Cc: Johnson, Miles R.
Subject: Re: [External Email] Re: [QE-users] Error in Band structure
calculation using hybrid functionals
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
mailto:simon.romba...@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."
mailto:mjohn...@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 just out of date for some reason - does anyone here know how to calculate a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<http://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
> mjohn...@caltech.edu<mailto:mjohn...@caltech.edu>
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