[Pw_forum] Problem with pseudopotential

[Izaak Williamson]

Dear all,
 
I was trying to calculate the workfunction for Cu(100) surface. When I plotted 
the planar average of Vbare+VH as a function of z, I found that Vbare+VH at some 
points is higher than Vbare+VH at the vacuum level. I have attached the file 
(planar-average-pbedrrkjus.pdf). I am also attaching the input file Cu100.in. 
Does this mean that the pseudopotential (Cu.pbe-d-rrkjus.UPF) is wrong? Why does 
it behave like this? 


When I do the same calculation with Cu.pbe-n-van_ak.UPF pseudopotential, then I 
get a reasonable graph (planar-average-pbevanak.pdf). Any 
suggestions/explanations would be greatly appreciated. 


Thank you.

-- 
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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