[Pw_forum] a not reasonable initial path for NEB calculation
prasenjit.jnc at gmail.com
Sun Mar 29 20:49:09 CEST 2009
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
2009/3/29 lfhuang <lfhuang at theory.issp.ac.cn>
> 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(黄良锋) lfhuang at theory.issp.ac.cn
> Add: Research Laboratory for Computational Materials Sciences,
> Instutue of Solid State Physics,the Chinese Academy of Sciences,
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