Dear Ludovic, Although the GCSCF is implemented in QE from ver 6.8, the ESM-RISM function has not officially implemented into QE. So, the description of the ESM-RISM related keywords in the manual is wrong. I am sorry for the confusion. I will try to fix the description in the future release.
If you want to try to use the latest development of the ESM-RISM method, please look at our laboratories web site (https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html <https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html>). Best regards, Minoru -------------------------------------------------------------------------------------------------------- Minoru Otani, Ph.D., Professor Center for Computational Sciences and Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan TEL: +81-29-853-4273 FAX: +81-29-853-6406 E-mail: ot...@ccs.tsukuba.ac.jp Web: https://www2.ccs.tsukuba.ac.jp/public/otani/ -------------------------------------------------------------------------------------------------------- > On Feb 16, 2022, at 19:15, Ludovic Briquet <briqu...@matthey.com> wrote: > > Hi > > I am interested in the GCSCF and the ESM-RISM functions to model > electrochemical electrodes under working potentials. > I am however confused by the QE 7.0 pw.x input description doc which states > that ESM-RISM is supported with GCSCF. As far as I can see, there is no > ESM-RISM function in QE7.0. Would it be possible to have a clarification on > this? > > Thanks > Ludovic > > If the reader of this email is not the intended recipient(s), please be > advised that any dissemination, distribution or copying of this information > is strictly prohibited. Johnson Matthey PLC has its main place of business at > 5th Floor, 25 Farringdon Street, London (020 7269 8400). Johnson Matthey > Public Limited Company Registered Office: 5th Floor, 25 Farringdon Street, > London EC4A 4AB Registered in England No 33774. Whilst Johnson Matthey aims > to keep its network free from viruses you should note that we are unable to > scan certain emails, particularly if any part is encrypted or > password-protected, and accordingly you are strongly advised to check this > email and any attachments for viruses. The company shall NOT ACCEPT any > liability with regard to computer viruses transferred by way of email. Please > note that your communication may be monitored in accordance with Johnson > Matthey internal policy documentation. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users>
_______________________________________________ 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
