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Dear Achintya,<br>
<br>
without any info on how you made your NEB calculation, which system
using this or that<br>
parameter, we cannot judge if it is correct or not. If you don't
want to or can't provide these<br>
informations, then you need to discuss this with some locals. Your
supervisor?<br>
In general, if you want to know if an NEB makes sense you need to
have an idea of the<br>
potential energy surface and look at the final path...<br>
<br>
Thomas<br>
<br>
<div class="moz-cite-prefix">On 7/1/19 12:02 PM, Achintya Kumar
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAL-Kv2-1pNg2jc2axCzsaJ9nP_fVpBCFYAeCiS7pc2J5KmEHyg@mail.gmail.com">
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<div dir="ltr">Dear Thomas
<div>How can I make sure that my neb calculation is correct or
not.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at 3:29 PM
Achintya Kumar <<a href="mailto:kumar.achintya14@gmail.com"
moz-do-not-send="true">kumar.achintya14@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear Thomas
<div>I have done the same thing by splitting my path in two
separate paths, but I was just interested to know whether
it is possible or not to fix an intermediate images.</div>
<div>Thanks for your answer. </div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Jul 1, 2019 at
1:55 PM Thomas Brumme <<a
href="mailto:thomas.brumme@uni-leipzig.de"
target="_blank" moz-do-not-send="true">thomas.brumme@uni-leipzig.de</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF"> Dear Achintya,<br>
<br>
I think that fixing an intermediate image is not
possible as this makes no sense.<br>
If an image is fixed, it is also an end point of an
elastic band... So, if you just<br>
split your path in two separate paths you can fix this
"intermediate" image.<br>
<br>
Cheerio<br>
<br>
Thomas<br>
<br>
<div
class="gmail-m_2050018332888916959gmail-m_2701065876486740373moz-cite-prefix">On
7/1/19 8:19 AM, Achintya Kumar wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Hello
<div>How can I kept frozen intermediate images in
NEB calculation? <br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr"
class="gmail-m_2050018332888916959gmail-m_2701065876486740373gmail_signature">
<div dir="ltr">
<div>=========================</div>
<div>Achintya Priydarshi<br>
</div>
<div>Research Scholar </div>
<div>IIT Kanpur.</div>
<div>===========================</div>
</div>
</div>
</div>
</div>
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<pre class="gmail-m_2050018332888916959gmail-m_2701065876486740373moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="gmail-m_2050018332888916959gmail-m_2701065876486740373moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank" moz-do-not-send="true">thomas.brumme@uni-leipzig.de</a>
</pre>
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</blockquote>
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<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr"
class="gmail-m_2050018332888916959gmail_signature">
<div dir="ltr">
<div>=========================</div>
<div>Achintya Priydarshi<br>
</div>
<div>Research Scholar </div>
<div>IIT Kanpur.</div>
<div>===========================</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>=========================</div>
<div>Achintya Priydarshi<br>
</div>
<div>Research Scholar </div>
<div>IIT Kanpur.</div>
<div>===========================</div>
</div>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>
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