Hello everyone: I am calculating the diffusion barrier of atomic H on graphene layer using NEB method. 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 in realistic case the C atoms will sustain a honeycomb structure when atomic H diffuses on it. I have tried increasing the No. of intermediate images from 0 up to 7, and No. of total images from 5 to 19, also changing the symmetry from ibrav=4 to ibrav=0, but it doesn't make any different at all. In addition, I use the QE-3.2.3 version. Could anyone help me? I'd like to appreciate any good advice! Best Wishes! Yours Sincerely! L. F. Huang ------ ====================================================================== L.F.Huang(???) lfhuang at theory.issp.ac.cn ====================================================================== Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) ======================================================================
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