[Pw_forum] Calculations of work-function of slab

[Hong, SamPyo]

Hi,
 
As the subject title says, I am intereted in calculations of workfunction for a given slab (surface). (I'm afraid that this topic may have been covered, but as I did some search on the pw_forum archive, I couldn't find a result though.)
 
How can workfunction be calculated in the code?  As the total potential can be calculated using pp.x (plot_num=1), can work-function be the difference between the potential energy at the vacuum (in a supercell) and the Fermi energy which is given by the code?
 
Thanks.
 
Sampyo Hong
______________________________
 Research Associate
 Department of Physics, Kansas State University, Manhattan, KS 66506, USA.
 E-Mail: likedew at phys.ksu.edu   WEB: http://www.phys.ksu.edu/personal/likedew 
 Phone: +1-785-532-1642            FAX:   +1-785-532-6806
 Favorite quotation: 
      "God demonstrates his own love for us in this: While we were still sinners, Christ died for us."
_______________________________

 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 5202 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060911/5fc1b151/attachment.bin>