<div dir="auto">Dear Shamik,<div dir="auto"><br></div><div dir="auto">Please check with CI-NEB. Well implemented with Quantum Espresso. </div><div dir="auto">You may need to read some literature as well. </div><div dir="auto"><br></div><div dir="auto">Regards </div><div dir="auto">Bhamu </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 20, 2021, 8:33 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div><div dir="auto">No, very very no! </div><div dir="auto"><br></div><div dir="auto">Please look up what activation energy is.<br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 20, 2021, 06:26 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank" rel="noreferrer">shamik15041981@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Prof. Laurence,<div><br></div><div>                    Thank you for your response. If I know the initial & final step & if we just check the difference in energy of those two steps, whether the difference in energy can be taken as activation energy?</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 20 Jul 2021 at 16:51, Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer noreferrer" target="_blank">laurence.marks@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="auto">If you can isolate the transition state, e.g. by symmetry, then you can do it directly. Otherwise there is no NEB currently in Wien2k.<div dir="auto"><br><div dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 20, 2021, 06:03 shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer noreferrer" target="_blank">shamik15041981@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 Wien2k users,<div><br></div><div>                    Is it possible to compute the activation energy of hopping of Li/Na in an electrode material by using wien2k?</div><div><br></div><div>Any response will be appreciated.</div><div><br></div><div>with regards,<br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>
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