[Pw_forum] a not reasonable initial path for NEB calculation
lfhuang at theory.issp.ac.cn
Sun Mar 29 16:14:48 CEST 2009
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!
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
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn (website of our institute)
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