<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
font-size:10.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Dear Janson Shi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Try to reduce RHO_MAX and RHO_MIN, e.g. to 1.0E-4 and 1.0E-5 and use the default derivative method FFT instead of CD5. I suggest also to use the wfn restart file from
the run without SCCS for restart. Activate an &OUTER_SCF using the same EPS_SCF value as in the &SCF section (2.0E-7 for instance) to accelerate the SCF convergence. Set MAX_SCF in the &SCF section to 20 (inner loop iteration steps, after which a new outer
SCF iteration is triggered).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">'Janson Shi' via cp2k <cp2k@googlegroups.com><br>
<b>Date: </b>Friday, 10 March 2023 at 05:25<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18529] Problem with the convergence of SCCS model<o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear sir,<o:p></o:p></span></p>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have stuck in the SCCS model for couple of days to calculate the system of 2D material and H2O molecules. Still, the system is quite difficult to converge. Please give me some
instructions to change some related parameters in the *inp files. By the way, the system can be converged without SCCS model.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best regards,<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Janson Shi <o:p></o:p></span></p>
</div>
<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
<br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to
</span><a href="mailto:cp2k+unsubscribe@googlegroups.com"><span style="font-size:11.0pt">cp2k+unsubscribe@googlegroups.com</span></a><span style="font-size:11.0pt">.<br>
To view this discussion on the web visit </span><a href="https://groups.google.com/d/msgid/cp2k/2bfc9878-1007-4af8-91fb-5da19a31ca6fn%40googlegroups.com?utm_medium=email&utm_source=footer"><span style="font-size:11.0pt">https://groups.google.com/d/msgid/cp2k/2bfc9878-1007-4af8-91fb-5da19a31ca6fn%40googlegroups.com</span></a><span style="font-size:11.0pt">.<o:p></o:p></span></p>
</div>
</body>
</html>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827101CF12197FF793F04B8F4BA9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827101CF12197FF793F04B8F4BA9%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />