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

[Otani Minoru]

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

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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/
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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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