[Pw_forum] a not reasonable initial path for NEB calculation

[Prasenjit Ghosh]

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

Prasenjit.

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,
> 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)
> ======================================================================
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
             +39 3807528672 (M)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090329/acaafb32/attachment.html>