<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;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif;" class="gmail_quote"><font style="font-family: arial,helvetica,sans-serif;" size="3"><span style="font-family: times new roman,new york,times,serif;">First of all, thank you so much for your replies.</span><br></font></div><div class="gmail_quote"><div><br>One more question: in the <font face="georgia,serif" size="4">pbedrrkjus</font> plot, there are maxima at the location of each atomic layer whereas the <font face="georgia,serif" size="4">pbevanak</font> plot has minima. What would cause this? Is it a problem?</div>
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</div></blockquote><div><br>Both the calculations were done using exactly the same parameters but different pseudopotentials. I get the following values for workfunctions.<br>Cu.pbe-d-rrkjus.UPF ---> 3.956405463 eV<br>
Cu.pbe-n-van_ak.UPF ---> 4.042282570 eV<br>Experimental value ---> 4.59 eV<br><br>I know that DFT-GGA calculations can underestimate the workfunctions of metal surfaces, but are these acceptable values (almost a 14% error)?<br>
<br>Thank you again for all your help.<br></div></div><br clear="all"><br>-- <br><font size="3">Izaak Williamson</font><br>Research Assistant<br>Physics Department<br>Boise State University<br>
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