Hi Kazume, thanks for the suggestion. I tried with an older version but gave the same error. However, I solved it by changing the "exxdiv_treatment" to 'vcut_spherical' and it converged.
Rameswar On Mon, Jul 24, 2023 at 12:50 AM Kazume NISHIDATE <nisid...@iwate-u.ac.jp> wrote: > > Dear Rameswar Bhattacharjee, > > > these systems, the calculation continues to run for an > > unusually long time, and I notice that the program prints > > similar lines (provided below) after each iteration > > convergence. > > What compiler did you use to build the QE? > Intel's newest one? > > I encountered a similar problem in the HSE06 hybrid calculation. > > Can you try the same calculation using the QE bult in the older > Intel compiler (or simply using the older version of QE)? > > > > > 西館数芽 > Kazume NISHIDATE Ph.D > > Department of Systems Innovation Engineering, > Graduate School of Science and Engineering, Iwate University > 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN > Phone:+81-19-621-6391 > kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp > https://sites.google.com/site/nisidatelab/ > > _______________________________________________ > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Rameswar Bhattacharjee Department of Chemistry Georgetown University Washington, DC 20057 _______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
