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

[Yun Yang]

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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