<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="">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><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="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=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin-top: 0px; margin-bottom: 0px;" class=""><font face="Helvetica" size="1" class=""><span style="font-size: 12px;" class="">Hi,</span></font></div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin-top: 0px; margin-bottom: 0px;" class=""> </div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class="">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 style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class=""><br class=""></div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class="">1) How is the energy for the Initial and final structure estimated when I keep the two configurations frozen? </div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class="">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 style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class="">3) If they are not expected to be exactly the same which factors does the difference I may see depend on? </div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class=""><br class=""></div><div style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px; margin: 0px;" class="">Thanks. </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="">M. 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><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><br 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=""><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="">users mailing list</span><br 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=""><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br 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=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<div style="font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="margin: 0px;" class=""><div style="font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; margin: 0px;" class=""><span style="font-size: 12px;" class="">— </span></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class=""><font class="Apple-style-span" size="3" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-ligatures: normal; font-variant-position: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="font-size: 12px;">Stefano Baroni - </span></font><span style="font-size: 12px;" class=""> SISSA, Trieste - </span><span class="Apple-style-span" style="font-size: 12px;"><a href="http://stefano.baroni.me/" class="">http://stefano.baroni.me</a>, </span><span style="font-size: 12px;" class="">stefanobaroni (Skype) </span></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 14px; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; -webkit-text-decorations-in-effect: none; margin: 0px;" class=""><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px;"><br class=""></span></font></div></div></div></span></span></div></span></span></div><span class="Apple-style-span" style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: 12px; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; -webkit-text-decorations-in-effect: none;">I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck</span><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; -webkit-text-decorations-in-effect: none;" class=""><span class="Apple-style-span" style="font-size: 12px;"><br class=""></span></div></span><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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