Thank you very much. -----原始邮件----- 发件人:"Otani Minoru" <[email protected]> 发送时间:2022-08-27 22:34:35 (星期六) 收件人: "Quantum ESPRESSO users Forum" <[email protected]> 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: [email protected] Web: https://www2.ccs.tsukuba.ac.jp/public/otani/ -------------------------------------------------------------------------------------------------------- On Aug 27, 2022, at 22:48, Yun Yang <[email protected]> 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: [email protected] <Cu-FCP+02.in>_______________________________________________ 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
