[QE-users] GCSCF - ESM-RISM

[Otani Minoru]

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: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
--------------------------------------------------------------------------------------------------------

> On Feb 16, 2022, at 19:15, Ludovic Briquet <BriquL01 at 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 at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
> https://lists.quantum-espresso.org/mailman/listinfo/users <https://lists.quantum-espresso.org/mailman/listinfo/users>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220216/9d4245e4/attachment.html>