[Pw_forum] Problem with pseudopotential
Izaak Williamson
izaakw89 at yahoo.com
Tue Mar 29 01:44:56 CEST 2011
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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