[Pw_forum] Problem with pseudopotential

[Izaak Williamson]

First of all, thank you so much for your replies.


One more question: in the pbedrrkjus plot, there are maxima at the location of 
each atomic layer whereas the pbevanak plot has minima. What would cause this? 
Is it a problem?

Both the calculations were done using exactly the same parameters but different 
pseudopotentials. I get the following values for workfunctions.
Cu.pbe-d-rrkjus.UPF   ---> 3.956405463 eV
Cu.pbe-n-van_ak.UPF ---> 4.042282570 eV
Experimental value     ---> 4.59 eV

I know that DFT-GGA calculations can underestimate the workfunctions of metal 
surfaces, but are these acceptable values (almost a 14% error)?

Thank you again for all your help.


-- 
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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