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Thank you very much.<br>
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-----原始邮件-----<br>
<b>发件人:</b><span id="rc_from">"Otani Minoru" <otani@ccs.tsukuba.ac.jp></span><br>
<b>发送时间:</b><span id="rc_senttime">2022-08-27 22:34:35 (星期六)</span><br>
<b>收件人:</b> "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [QE-users] ESM-RISM-FCP with QE-7.1<br>
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Dear Yun,
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Your system consists of only water. If you want to apply bias there must be anion-cation pair <span style="caret-color:#000000;color:#000000;" class=""> </span><span style="caret-color:#000000;color:#000000;" class="">in solution</span><span style="caret-color:#000000;color:#000000;" class=""> </span>(as in reality) to form electric double layer such as H3O+ & Cl-, Li+ & PF6-, etc.
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Best regards,
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Minoru
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Minoru Otani, Ph.D., Professor<br class="">
Center for Computational Sciences and Faculty of Pure and Applied Sciences, <br class="">
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan<br class="">
TEL: +81-29-853-4273<br class="">
FAX: +81-29-853-6406<br class="">
<a href="mailto:otani@ccs.tsukuba.ac.jp" class="">E-mail: otani@ccs.tsukuba.ac.jp</a>
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Web: <a href="https://www2.ccs.tsukuba.ac.jp/public/otani/" class="">https://www2.ccs.tsukuba.ac.jp/public/otani/</a><br class="">
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On Aug 27, 2022, at 22:48, Yun Yang <<a href="mailto:yy9702@mail.ynu.edu.cn" class="">yy9702@mail.ynu.edu.cn</a>> wrote:
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Dear all
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<br>
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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:
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Error in routine
rism3d_initialize (9):
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in RISM, solvent does
not have any ions
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<br>
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Can someone help me? The
attachment is the input file.
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Sincerely yours
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<br>
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Yun Yang
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School of Chemical
Science and Technology
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Yunnan University
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2 North Road of Green Lake,
Kunming 650091, Yunnan, China
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Tel.: +86-871-65033723,
Fax: +86-871-65033679, <a href="mailto:yy9702@mail.ynu.edu.cn" class="">E-mail: yy9702@mail.ynu.edu.cn</a>
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</span><span id="cid:D8A0F8B4-7E91-4CE6-86E2-91C309BD2115"><Cu-FCP+02.in></span>_______________________________________________<br class="">
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