<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Sounds like something wrong is going on. You may want to post your input files and some relevant snapshots of the output, although I am afraid that at that point others may be more knowledgeable than me … SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 24 Aug 2018, at 13:57, Stella, Martina <<a href="mailto:martina.stella@kcl.ac.uk" class="">martina.stella@kcl.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">Dear Prof. Baroni,</span></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">thanks for prompt reply. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">So yes I am using NEB to find a barrier between two states.</div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">Before starting the NEB I have separately relaxed the geometries associated with my two configurations (initial and final). Hence now I have two relaxed geometries.</div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">I start the NEB using the relaxed geometries for these states as first and last image and I use the option to freeze these configurations. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">When I start my NEB and I check for the absolute energies of these two images (which supposedly are kept frozen so probably they just go through a SCF cycle?), these energies are quite different from the ones I have from my separate relaxations of the aforementioned geometries . So I was wondering if this is what I should expect. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""> </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">But maybe I am missing something or thinking about it in the wrong way, I will think about what you said. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">Thank again. </div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class=""><br class=""></div><div style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;" class="">Cheers. </div><div class=""><br class=""></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div id="Signature" class=""><div id="divtagdefaultwrapper" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class=""><div style="margin-top: 0px; margin-bottom: 0px;" class="">Martina Stella</div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Post-Doctoral researcher</div><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="s1">Physics Department, King's College London</span></div><div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="s1">Strand,London WC2R 2LS UK</span></div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p></div></div></div><hr tabindex="-1" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; display: inline-block; width: 878.078125px;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class=""></span><div id="divRplyFwdMsg" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>> on behalf of Stefano Baroni <<a href="mailto:baroni@sissa.it" class="">baroni@sissa.it</a>><br class=""><b class="">Sent:</b><span class="Apple-converted-space"> </span>24 August 2018 12:24:14<br class=""><b class="">To:</b><span class="Apple-converted-space"> </span>Quantum Espresso users Forum<br class=""><b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Question on Initial and final energies in NEB</font><div class=""> </div></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; line-break: after-white-space;">Dear M., I do not quite get what the problem is. The solution may just be a matter of definition. The “Minimum Energy Path” that the NEB is alleged to find is the path in configuration space which *connects two minima* (hence the answer to your question, I guess) and whose maximum energy (along the path) is minimum (with respect to other paths). Put in a different way. What are you using the NEB for? Finding an energy barrier, right? Between what? Stable molecular configurations, right? (hence energy minima). Does this help? SB<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 24 Aug 2018, at 13:12, Stella, Martina <<a href="mailto:martina.stella@kcl.ac.uk" class="">martina.stella@kcl.ac.uk</a>> wrote:</div><br class="x_Apple-interchange-newline"><div class=""><div id="x_divtagdefaultwrapper" dir="ltr" class="" style="font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;"><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin-top: 0px; margin-bottom: 0px;"><font face="Helvetica" size="1" class=""><span class="" style="font-size: 12px;">Hi,</span></font></div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin-top: 0px; margin-bottom: 0px;"> </div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;">I am new to NEBs calculations and I am getting familiar with the method. I have a couple of questions, maybe trivial, but for which I don't have an answer yet. Hopefully someone can help. </div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;"><br class=""></div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;">1) How is the energy for the Initial and final structure estimated when I keep the two configurations frozen? </div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;">2)Should it be exactly the same as the final relaxed energies that I would get from completely separate calculations with the same simulation conditions and same geometries? </div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;">3) If they are not expected to be exactly the same which factors does the difference I may see depend on? </div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;"><br class=""></div><div class="" style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;">Thanks. </div><br class=""><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p><div class="" style="margin-top: 0px; margin-bottom: 0px;"><br class=""></div><div id="x_Signature" class=""><div id="x_divtagdefaultwrapper" class="" style="font-size: 12pt; background-color: rgb(255, 255, 255); font-family: Calibri, Arial, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><div class="" style="margin-top: 0px; margin-bottom: 0px;">M. Stella</div><div class="" style="margin-top: 0px; margin-bottom: 0px;">Post-Doctoral researcher</div><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p><div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="x_s1">Physics Department, King's College London</span></div><div class="" style="margin-top: 0px; margin-bottom: 0px;"><span class="x_s1">Strand,London WC2R 2LS UK</span></div><br class=""><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p></div></div></div><span class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;"><span class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline !important;">users mailing list</span><br class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;"><a href="mailto:users@lists.quantum-espresso.org" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;">users@lists.quantum-espresso.org</a><br class="" style="font-family: Helvetica; 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orphans: 2; text-indent: 0px; widows: 2; word-wrap: break-word;"><div class="" style="line-height: normal; orphans: 2; text-indent: 0px; widows: 2; word-wrap: break-word;"><span class="x_Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div class="" style="word-wrap: break-word;"><span class="x_Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="x_Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div class="" style="word-wrap: break-word;"><span class="x_Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="x_Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div class="" style="word-wrap: break-word;"><div class="" style="margin: 0px;"><div class="" style="line-height: normal; margin: 0px;"><span class="" style="font-size: 12px;">— </span></div><div class="" style="font-family: Helvetica; font-style: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; margin: 0px;"><font class="x_Apple-style-span" size="3" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px;"><span class="x_Apple-style-span" style="font-size: 12px;">Stefano Baroni - </span></font><span class="" style="font-size: 12px;"> SISSA, Trieste - </span><span class="x_Apple-style-span" style="font-size: 12px;"><a href="https://emea01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fstefano.baroni.me%2F&data=01%7C01%7Cmartina.stella%40kcl.ac.uk%7Cee3fd5575335452ca23708d609b42aa2%7C8370cf1416f34c16b83c724071654356%7C0&sdata=weKAciglLYYZeD0wQrpSbWxalk%2B6gijab9lWNuj%2Bq%2FI%3D&reserved=0" originalsrc="http://stefano.baroni.me/" shash="hnFIfMSNlyd++TEO8cisspyLi8UDarcZ7X8WTiOhTdMq/q9cmOKLGOlas+Sa7HPFbEBjuI5Y2LGQp/9hPYirUXaAGEjsBKqac5TVT69hLF1epvY2jQ1pWN7Az+lmxJ62x4hT+3Y8mRuTKXDutWmMA1MDD+8Y5KmW20/efVzkPhI=" class="">http://stefano.baroni.me</a>, </span><span class="" style="font-size: 12px;">stefanobaroni (Skype) </span></div><div class="" style="font-family: Helvetica; font-style: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; font-size: 14px; line-height: normal; margin: 0px;"><font class="x_Apple-style-span" size="3"><span class="x_Apple-style-span" style="font-size: 12px;"><br class=""></span></font></div></div></div></span></span></div></span></span></div><span class="x_Apple-style-span" style="font-family: Helvetica; font-style: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; font-size: 12px; line-height: normal;">I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck</span><div class="" style="font-family: Helvetica; font-style: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; font-size: inherit; line-height: normal;"><span class="x_Apple-style-span" style="font-size: 12px;"><br class=""></span></div></span><br class="x_Apple-interchange-newline"></div><br class="x_Apple-interchange-newline"></div><br class="x_Apple-interchange-newline"><br class="x_Apple-interchange-newline"></div><br class=""></div><span style="caret-color: rgb(0, 0, 0); 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