<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:12pt"><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt;">Dear all,<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div class="gmail_quote"><font face="georgia,serif"></font>
<div><font face="georgia,serif">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 <a target="_blank" href="http://Cu100.in">Cu100.in</a>. Does this mean that the pseudopotential (<span><a rel="nofollow" target="_blank" href="http://quantum-espresso.org/pseudo/1.3/UPF/Cu.pbe-d-rrkjus.UPF"><b><font face="Verdana" color="#ff9900">Cu.pbe-d-rrkjus.UPF</font></b></a>) is wrong? Why does it behave like this? <br>
</span></font></div>
<div><font face="georgia,serif"><span>When I do the same calculation with <span><a rel="nofollow" target="_blank" href="http://quantum-espresso.org/pseudo/1.3/UPF/Cu.pbe-n-van_ak.UPF"><b><font face="Verdana" color="#ff9900">Cu.pbe-n-van_ak.UPF</font></b></a> pseudopotential, then I get a reasonable graph (<a rel="nofollow" target="_blank" href="http://planar-average-pbevanak.ps">planar-average-pbevanak.pdf</a>). Any suggestions/explanations would be greatly appreciated. <br>
</span></span></font></div>
<div><font face="georgia,serif"><span><span>Thank you.</span></span></font><br></div></div><br>-- <br><font size="3">Izaak Williamson<br>Research Assistant<br>Physics Department<br>Boise State University</font><br><br>
</div></div>
</div></body></html>