<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><font size="3"><span style="font-family: times new roman,new york,times,serif;">Dear all,</span><br style="font-family: times new roman,new york,times,serif;"></font><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; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif;"><font size="3"><br></font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">I was looking at the example of the work function calculation for Al100 and noticed that the following celldm(1) and kpoints are used:<br><br></font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">For slab ---> celldm(1)= 5.4235090117, kpoints=3x3x1</font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">For bulk ---> celldm(1)= 7.67000000, kpoints=3x3x3</font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">With these values, one gets work functions of Wf1=4.15219 eV and Wf2=4.54641 eV.<br></font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3"><br>Since, celldm(1) for
slab calculation is smaller than celldm(1) for bulk, shouldn't we use
a higher k-mesh for the slab calculation? Is this correct?</font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3"><br>When I use a kmesh of 4x4x1, I get very different values of work functions:</font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">Wf1=4.0412 eV<br>Wf2=3.82069 eV<br></font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3">Does this make sense?</font></div>
<div style="font-family: times new roman,new york,times,serif;"><font size="3"><br>Thank you.</font></div><font style="font-family: times new roman,new york,times,serif;" size="3"><br clear="all"><br>
-- <br></font><font style="font-family: times new roman,new york,times,serif;" size="3">Izaak Williamson</font><font style="font-family: times new roman,new york,times,serif;" size="3"><br>
Research Assistant<br>Physics Department<br>
Boise State University<br></font><br>
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