<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="">Hi Marcella,<div class=""><br class=""></div><div class="">Thanks a lot for your suggestions. I will try to use a larger cutoff value for the auxiliary plane waves and a smaller mixing alpha.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Best,</div><div class="">Bingxin <br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 27 Feb 2021, at 13:12, Marcella Iannuzzi <<a href="mailto:marci...@gmail.com" class="">marci...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta charset="UTF-8" class=""><br class="Apple-interchange-newline"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">Hi ...</span><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">I don't know the basis set that you are using for Mg, however the PW cutoff looks far too low and only 2 valence electron for Mg might be not optimal.</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">I doubt that the smearing would be useful for such a system, anyway it is in general applied with mixing in the reciprocal space.</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">Alpha 0.1 is not very small, you can easily need much smaller value.</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">Regards</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class="">Marcella</div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br class=""></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br class=""></div><div class="gmail_quote" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;"><div dir="auto" class="gmail_attr">On Saturday, February 27, 2021 at 1:22:23 PM UTC+1 bingxi...@<a href="http://gmail.com/" class="">gmail.com</a><span class="Apple-converted-space"> </span>wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Dear CP2K users,<div class=""><br class=""></div><div class="">I am trying to relax the Mg<font size="2" class="">2+ solvated ions in the implicit water using the self-consistent continuum solvation (SCCS) model implemented in the CP2K code. I have tested the parameters for water molecules inside the implicit water according to Oliviero's paper: </font><a href="https://aip.scitation.org/doi/10.1063/1.3676407" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://aip.scitation.org/doi/10.1063/1.3676407&source=gmail&ust=1614517546657000&usg=AFQjCNFs9NSejy75Hu1HioMNPlSe-9Wm9g" class="">https://aip.scitation.org/doi/10.1063/1.3676407</a>, and found a slightly more negative solvation energy (-7.77 eV) comparing to the experiment data (-6.3 eV). I assume this error can be accepted and use the aforementioned parameters for the relaxation of ions in implicit water.</div><div class=""><br class=""></div><div class="">However, when I try to calculate the solvated Mg2+/Mg + 6H2O clusters (anions and neutral cluster), I found the SCF can hardly get converged in this case. I tried Broyden mixing method and direct linear mixing method with small mixing alpha (0.1). But this can not make the calculation get converged. I was wondering how can I get the SCF converged (for instance, tuning the values for rho_max/min in the SCCS model)?</div><div class=""><br class=""></div><div class="">I have attached the input file and could anyone have any experience or ideas on this issue help me?</div><div class=""><br class=""></div><div class="">I am looking forward to your reply.</div></blockquote></div><div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><br class="webkit-block-placeholder"></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; 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