[QE-users] ESM-RISM-FCP with QE-7.1

[Yun Yang]

Thank you very much.

-----原始邮件-----
发件人:"Otani Minoru" <otani at ccs.tsukuba.ac.jp>
发送时间:2022-08-27 22:34:35 (星期六)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
抄送:
主题: Re: [QE-users] ESM-RISM-FCP with QE-7.1


Dear Yun,


Your system consists of only water. If you want to apply bias there must be anion-cation pair  in solution (as in reality) to form electric double layer such as H3O+ & Cl-, Li+ & PF6-, etc.


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
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On Aug 27, 2022, at 22:48, Yun Yang <yy9702 at mail.ynu.edu.cn> wrote:



Dear all




Recently, when I use constant bias potential method to calculate the charge density of Cu (211) at +0.2 V vs. SHE with ESM-RISM-FCP, the Fermi energy of neutral surface is -4.7703 eV, the target Fermi energy is set to -4.5703 eV. However, the following error occurs:

Error in routine rism3d_initialize (9):

in RISM, solvent does not have any ions




Can someone help me? The attachment is the input file.




Sincerely yours




Yun Yang

School of Chemical Science and Technology

Yunnan University

2 North Road of Green Lake, Kunming 650091, Yunnan, China

Tel.: +86-871-65033723, Fax: +86-871-65033679, E-mail: yy9702 at mail.ynu.edu.cn

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