<html xmlns:v="urn:schemas-microsoft-com:vml" 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=utf-8">
<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;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p
{mso-style-priority:99;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
p.gmail-p1, li.gmail-p1, div.gmail-p1
{mso-style-name:gmail-p1;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:12.0pt;
font-family:"Times New Roman",serif;}
span.gmail-s1
{mso-style-name:gmail-s1;}
span.EmailStyle21
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri",sans-serif;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 2.0cm 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Weiwei<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Such a combination is possible. You should also consider the MOLOPT(-SR) basis sets for your project which are more efficient and accurate.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Weiwei Sun/???<br>
<b>Sent:</b> Donnerstag, 8. November 2018 17:28<br>
<b>To:</b> cp...@googlegroups.com<br>
<b>Subject:</b> [CP2K:10919] choice of basis and potentials for multiple-layered materials<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt"><span class="gmail-s1">Hi all, </span><o:p></o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<span class="gmail-s1">We are interested in the multiple-layered structure (bulk-like materials) containing Ti, C, O. Is that strange to make such basis-potential combinations? The VDW is included to correct the interlayer spacing. </span><o:p></o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
Thanks!~<o:p></o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
Weiwei<o:p></o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<o:p> </o:p></p>
<p class="gmail-p1" style="margin:0cm;margin-bottom:.0001pt;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal">
<span class="gmail-s1">&KIND C</span><br>
<span class="gmail-s1"> ELEMENT C</span><br>
<span class="gmail-s1"> BASIS_SET DZVP-GTH-PADE</span><br>
<span class="gmail-s1"> POTENTIAL GTH-PBE</span><br>
<span class="gmail-s1"> &END KIND</span><br>
<span class="gmail-s1"> &KIND Ti</span><br>
<span class="gmail-s1"> ELEMENT Ti</span><br>
<span class="gmail-s1"> BASIS_SET DZV-GTH-PADE</span><br>
<span class="gmail-s1"> POTENTIAL GTH-PBE</span><br>
<span class="gmail-s1"> &END KIND</span><br>
<span class="gmail-s1"> &KIND O</span><br>
<span class="gmail-s1"> ELEMENT O</span><br>
<span class="gmail-s1"> BASIS_SET DZVP-GTH-PADE</span><br>
<span class="gmail-s1"> POTENTIAL GTH-PBE</span><br>
<span class="gmail-s1"> &END KIND</span><o:p></o:p></p>
</div>
<p class="MsoNormal">-- <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+unsu...@googlegroups.com">cp2k+unsu...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="https://groups.google.com/group/cp2k">https://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout">https://groups.google.com/d/optout</a>.<o:p></o:p></p>
</div>
</body>
</html>