<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Yun,<div class=""><br class=""></div><div class="">Your system consists of only water. If you want to apply bias there must be anion-cation pair <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class=""> </span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">in solution</span><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class=""> </span>(as in reality) to form electric double layer such as H3O+ & Cl-, Li+ & PF6-, etc.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class="">Minoru</div><div class=""><br class=""></div><div class=""><div class="">
<meta charset="UTF-8" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--------------------------------------------------------------------------------------------------------<br class="">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></div><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Web: <a href="https://www2.ccs.tsukuba.ac.jp/public/otani/" class="">https://www2.ccs.tsukuba.ac.jp/public/otani/</a><br class="">--------------------------------------------------------------------------------------------------------<br class=""><br class=""></div></div></div></div></div></div></div></div></div></div></div></div>
</div>
<div><br class=""><blockquote type="cite" class=""><div class="">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:</div><br class="Apple-interchange-newline"><div class=""><span style="font-family:Times New Roman;" class=""><p class="MsoNormal" align="left" style="text-align:left;">
Dear all
</p><p class="MsoNormal" align="left" style="text-align:left;">
<br class="">
</p><p class="MsoNormal">
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:
</p><p class="MsoNormal">
Error in routine
rism3d_initialize (9):
</p><p class="MsoNormal">
in RISM, solvent does
not have any ions
</p><p class="MsoNormal">
<br class="">
</p><p class="MsoNormal">
Can someone help me? The
attachment is the input file.
</p><p class="MsoNormal" align="left" style="text-align:left;">
<br class="">
</p><p class="MsoNormal">
Sincerely yours
</p><p class="MsoNormal">
<br class="">
</p><p class="MsoNormal">
Yun Yang
</p><p class="MsoNormal">
School of Chemical
Science and Technology
</p><p class="MsoNormal">
Yunnan University
</p><p class="MsoNormal">
2 North Road of Green Lake,
Kunming 650091, Yunnan, China
</p><p class="MsoNormal">
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>
</p>
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