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
Description: Binary data
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