<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=Windows-1252">
<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:DengXian;
panose-1:2 1 6 0 3 1 1 1 1 1;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:"\@DengXian";
panose-1:2 1 6 0 3 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.25in 1.0in 1.25in;}
div.WordSection1
{page:WordSection1;}
--></style>
</head>
<body lang="EN-US" link="blue" vlink="#954F72" style="word-wrap:break-word">
<div class="WordSection1">
<p class="MsoNormal">Dear CP2K users,</p>
<p class="MsoNormal">Attached is a single point calculation with CP2K 9.1,</p>
<p class="MsoNormal">Since this specific structure is one image in the BAND calculation for which I don’t know exactly what is optimal multiplicity. I would like to stick to the DIAG method instead of OT method letting the SCF finds out the stable spins.</p>
<p class="MsoNormal">I have tried to play with many combinations for the ALPHA and BETA parameter in the mixing, as well as the smearing TEMPERATURE. However, None of them helps to converge the SCF.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">One case for the bad SCF convergence is shown in the attached, and Is there any suggestion how to improve the SCF ?</p>
<p class="MsoNormal">Thank you very much</p>
<p class="MsoNormal">Best Wishes,<br>
Geng</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><o:p> </o:p></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/SA0PR07MB76440D16145BC9E02C312596C9BD9%40SA0PR07MB7644.namprd07.prod.outlook.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/SA0PR07MB76440D16145BC9E02C312596C9BD9%40SA0PR07MB7644.namprd07.prod.outlook.com</a>.<br />