if u have some approximate idea of the path, u can provide the guess path by mentioning the images using the option "intermediate image" in the card ATOMIC_POSITIONS<br><br>Prasenjit.<br><br><div class="gmail_quote">
2009/3/29 lfhuang <span dir="ltr"><<a href="mailto:lfhuang@theory.issp.ac.cn">lfhuang@theory.issp.ac.cn</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div>
<div><p>Hello everyone:</p>
<p> I am calculating the diffusion barrier of atomic H on graphene layer using NEB method. The </p>
<p>first_image and last_image correspond to structures with a H atom on top of two nearest</p>
<p>C atoms, respectively. However, the interpolated initial path is not reasonable that there </p>
<p>are some largely displaced C atoms in the configurations between first and last images, because </p>
<p>in realistic case the C atoms will sustain a honeycomb structure when atomic H diffuses on it. I</p>
<p>have tried increasing the No. of intermediate images from 0 up to 7, and No. of total images</p>
<p>from 5 to 19, also changing the symmetry from ibrav=4 to ibrav=0, but it doesn't make any </p>
<p>different at all.</p>
<p> In addition, I use the QE-3.2.3 version.</p>
<p> Could anyone help me? I'd like to appreciate any good advice!</p>
<p>Best Wishes! </p>
<p>Yours Sincerely!</p>
<p>L. F. Huang</p>
<p align="left">------<br><br>======================================================================<br>L.F.Huang(»ÆÁ¼·æ) <a href="mailto:lfhuang@theory.issp.ac.cn" target="_blank">lfhuang@theory.issp.ac.cn</a><br>======================================================================<br>
Add: Research Laboratory for Computational Materials Sciences,<br>Instutue of Solid State Physics,the Chinese Academy of Sciences,<br>P.O.Box 1129, Hefei 230031, P.R.China<br>Tel: 86-551-5591464-328(office)<br>Fax: 86-551-5591434<br>
Web: <a href="http://theory.issp.ac.cn" target="_blank">http://theory.issp.ac.cn</a> (website of our theory group)<br><a href="http://www.issp.ac.cn" target="_blank">http://www.issp.ac.cn</a> (website of our institute)<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br>
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