Dear List,
I have been working with dissociation of methane on Ni(111) with VASP as my DFT code in conjunction with your scripts.
Recently, I made a plot of the electron density difference plot (EDD) with your scripts (am a Newbie in this field).
As a first test, I made an EDD plot of the He2 ...
Search found 3 matches
- Thu Sep 03, 2009 9:53 am
- Forum: VTSTTools
- Topic: Charge Density Difference plotting
- Replies: 0
- Views: 18868
- Thu Nov 06, 2008 9:01 am
- Forum: VTSTTools
- Topic: NEB path: general doubts
- Replies: 2
- Views: 10478
Re: NEB path: general doubts
Thank you verymuch Prof.Henkelman for your comments and new infos on it. I have looked at the figures on that paper, which is well decribed the SD and NEB relations.
As a newbies comment: sometime we need actual path [ie a lot of points on the path] in otherwords if we do vibrational anlaysis ...
As a newbies comment: sometime we need actual path [ie a lot of points on the path] in otherwords if we do vibrational anlaysis ...
- Wed Nov 05, 2008 1:25 pm
- Forum: VTSTTools
- Topic: NEB path: general doubts
- Replies: 2
- Views: 10478
NEB path: general doubts
Dear All,
I work with a reaction path searching for the CH4 adsorption on Ni(111) surface, where CH4 is free to move and Ni slab is fixed. I have been used CI-NEB method from VTST tools with VASP and found a transition state[TS], then I like to perform a reaction path following by using a steepest ...
I work with a reaction path searching for the CH4 adsorption on Ni(111) surface, where CH4 is free to move and Ni slab is fixed. I have been used CI-NEB method from VTST tools with VASP and found a transition state[TS], then I like to perform a reaction path following by using a steepest ...