<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>On May 6, 2012, at 6:01 AM, vasudevan m.v wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all<br> I was trying to calculate work function of <b>Au(111)</b> surface using Quantum Espresso 4.2.1. I used a 9 layer slab along with 22<span class="st">Å 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. </span><span class="st"><em></em></span><br>
<br>1 Why shape of graph is coming like this ?<br></blockquote><div><br></div>why shouldn't it? what is wrong with that, according to your expectations?</div><div> <br><blockquote type="cite">2 What is the need of excluding exchange correlation potential in calculating Work function ?<br></blockquote><div><br></div>because the exchange potential converges more slowly to the vacuum limit, due to its \rho^{1/3} behavior ...</div><div><br><blockquote type="cite">I changed the pseudo potential and obtained same pattern of graph.<br></blockquote><div><br></div>I would be surprised if you didn't</div><div><br></div><div>SB</div><div><br></div><br><div>
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