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<br><div><div>On Mar 29, 2009, at 16:14 , lfhuang wrote:</div><blockquote type="cite"><div><p>I am calculating the diffusion barrier of atomic H on graphene layer using NEB method. <span class="Apple-style-span" style="-webkit-text-stroke-width: -1; ">The first_image and last_image correspond to structures with a H atom on top of two nearest C atoms, respectively. However, the interpolated initial path is not reasonable that there are some largely displaced C atoms in the configurations between first and last images, because [...]</span></p></div></blockquote>...the C atom in the first and the last image were not ordered in the same way.</div><div><blockquote type="cite"><div><p><span class="Apple-style-span" style="-webkit-text-stroke-width: -1; "> In addition, I use the QE-3.2.3 version</span></p></div></blockquote>no longer supported, use it at your own risk.</div><div><blockquote type="cite"><div><p> Could anyone help me? I'd like to appreciate any good advice!</p></div></blockquote></div><div>I think xcrysden should be able to visualize the path</div><div><br></div><div>P.</div><div> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 18px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div>---</div><div>Paolo Giannozzi, Democritos and University of Udine, Italy</div></span></span></span><br class="Apple-interchange-newline"></span></span> </div><br></body></html>