Dear all
I was trying to calculate work function of *
Au(111)* surface using Quantum Espresso 4.2.1. I used a 9 layer slab along
with 22? vacuum. I first did a relax calculation and then post processing
to extract potential (sum of Coulomb potential and Hartree part ) . Then
took the planar average of this potential. I got a strange graph which I
have attached with this mail. **
1 Why shape of graph is coming like this ?
2 What is the need of excluding exchange correlation potential in
calculating Work function ?
I changed the pseudo potential and obtained same pattern of graph.
Any help will be much appreciated.
Vasudevan M V
JNCASR
Bangalore
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