<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Without the full input (including the needed files to run it, geometries etc..), it is difficult to say..<div><div><br><div><div>On 07 May 2014, at 09:34, Emile Maras <<a href="mailto:e1000...@gmail.com">e1000...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Ok thanks for your reply. That's one thing which is now clear for me.<div>I was not sure weather I needed to add the initial configuration as a replica since I also specified the initial configuration in the topology section. I actually did try with the initial configuration as Replica but it did not work any better. I actually get the exact same outputs. </div>
<div>It seams that there is another mistake somewhere...</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 6, 2014 at 6:47 PM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">you need to have two &REPLICA sections..<div>Something like:</div><div><br></div>
<div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px"><br></div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px">
<br></div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> &REPLICA</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)">
COORD_FILE_NAME Start.xyz</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> &END</div><div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px">
&REPLICA</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)"> COORD_FILE_NAME End.xyz</div><div style="margin:0px;font-size:10px;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)">
&END</div></div><div><br></div><div><div class=""><div>On 06 May 2014, at 11:06, Emile Maras <<a href="mailto:e1000...@gmail.com" target="_blank">e1000...@gmail.com</a>> wrote:</div><br></div><blockquote type="cite">
<div class=""><div dir="ltr">Hello.<div><br></div><div>I am trying to run a NEB calculation but it does not work.</div><div>I bet I have a silly mistake in my input file. The problem is that I do not get errors in the output file so I do not really know what to do.</div>
<div>I enclose my input file. As output I get the standard output (NEB.out), 8 TiO2-M1-BANDxxx.out files which are empty, 8 TiO2-M1-r-0.out files (I enclose one of them). </div><div><br></div><div>I would appreciate if anybody can spot what is wrong in my input file.</div>
<div><br></div><div>Thank you</div><div><br></div><div>Emile</div></div><div><br></div>
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</div><span><Cp2kInputFile.in></span><span><NEB.out></span><span><TiO2-M1-r-0.out></span></blockquote></div><br></div></div><div class="HOEnZb"><div class="h5"><div><br class="webkit-block-placeholder"></div>
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