<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: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:"Microsoft YaHei";
panose-1:2 11 5 3 2 2 4 2 2 4;}
@font-face
{font-family:"\@Microsoft YaHei";}
@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">
<div>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">Dear CP2K users,<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">I have a question regarding to set up the BAND calculation.<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">I would like to run a NEB calculation with fixed initial and final structure, and both of them were optimized before interpolating the NEB band. In the end, I have N interpolated structures
and 2 optimized structures (in total N+2 structures along the NEB band).<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif"> <o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">By reading the manual, I realized that I have to set NUMBER_OF_REPLICA as N+2 in the input file,<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">and if the NPROC_REP is M, the total CPU number for the band calculation should be (N+2)*M.<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif"> <o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">However, since the two terminal structures (initial and final structure) had been optimized, will that be a waste of CPU time NUMBER_OF_REPLICA must be N+2 other than N?<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif"> <o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">I am newbie using CP2K for NEB calculation, please let me know if I misunderstood anything here.<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif"> <o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">Thank you very much.<o:p></o:p></span></p>
<p style="margin:0in"><span style="font-family:"Microsoft YaHei",sans-serif">Best,<br>
Geng<o:p></o:p></span></p>
</div>
<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/SA0PR07MB7644E944691E6178BE8AC10EC9B59%40SA0PR07MB7644.namprd07.prod.outlook.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/SA0PR07MB7644E944691E6178BE8AC10EC9B59%40SA0PR07MB7644.namprd07.prod.outlook.com</a>.<br />