Negative work function

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
ukponga
Newbie
Newbie
Posts: 3
Joined: Wed Aug 03, 2011 3:31 pm

Negative work function

#1 Post by ukponga » Wed Aug 03, 2011 6:09 pm

VASP returns negative values for the work function of some surfaces. Does this make any sense at all?
Last edited by ukponga on Wed Aug 03, 2011 6:09 pm, edited 1 time in total.
Top
alex
Hero Member
Hero Member
Posts: 586
Joined: Tue Nov 16, 2004 2:21 pm
License Nr.: 5-67
Location: Germany

Negative work function

#2 Post by alex » Thu Aug 04, 2011 6:59 pm

Hi,

are you sure you are talking about work functions? As far as I know, there is _no_ automatic procedure (yet).

Please give more details on your calculation setup and results.

Cheers,

alex
Last edited by alex on Thu Aug 04, 2011 6:59 pm, edited 1 time in total.
Top
admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Negative work function

#3 Post by admin » Wed Aug 31, 2011 4:46 pm

I am not sure how MedeA VASP treats that problem, but you cannot obtain the work function from the Fermi energy: it can ONLY be determined by relating the Fermi Energy to the potential level of the vacuum (vtotav tool) (giving some kind of zero-potential reference)
Last edited by admin on Wed Aug 31, 2011 4:46 pm, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”