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 < [email protected]> 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." < > [email protected]>: > > > 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 tutorial is just out of date for some reason - does anyone here know how to 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 > > [email protected] > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
