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<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 class=usersign align=left>------<BR><BR>======================================================================<BR>L.F.Huang(黄良锋) lfhuang@theory.issp.ac.cn<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: http://theory.issp.ac.cn (website of our theory group)<BR>http://www.issp.ac.cn (website of our institute)<BR>======================================================================<BR></P></div>
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