<div dir="ltr"><div><div><div>Dear Sclauzero  Gabriele,<br></div><span style="font-family:arial,helvetica,sans-serif">                                    I looked at the paper you suggested (<a href="http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405" target="_blank">http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405</a>) where it was said that the "common reference level (<span style="font-family:courier new,monospace">phi</span>) " is calculated as the "cell average of the local potential originating from the ionic pseudopotentials" which I guess can be calculated from the pseudopotentials used. Can you suggest any functional form for this calculation of </span><font face="courier new,monospace"><span style="font-family:arial,helvetica,sans-serif"><span style="font-family:courier new,monospace">phi </span>? or indicate<font face="courier new,monospace"> <span style="font-family:arial,helvetica,sans-serif">how to generate it from the pseudopotentials used?</span></font> </span><br>
<span style="font-family:arial,helvetica,sans-serif"><br></span></font></div><font face="courier new,monospace"><span style="font-family:arial,helvetica,sans-serif">As far as I understand, after defining <span style="font-family:courier new,monospace">phi</span>, the CBM and VBM can be described by:</span><br>
<br><br></font></div><div><font face="courier new,monospace">CBM = Ec - phi<br></font></div><div><font face="courier new,monospace">VBM = Ev - phi<br><br></font></div><div><font face="courier new,monospace"><span style="font-family:arial,helvetica,sans-serif">where</span> Ec <span style="font-family:arial,helvetica,sans-serif">and</span> Ev <span style="font-family:arial,helvetica,sans-serif">are LUMO and HOMO respectively.</span><br>
<br></font></div><div><span style="font-family:arial,helvetica,sans-serif">Thank you very much for all the help.<br><br></span></div><div><span style="font-family:arial,helvetica,sans-serif">Rajdeep Banerjee<br></span></div>
<div><span style="font-family:arial,helvetica,sans-serif">JNCASR,<br></span></div><div><font face="courier new,monospace"><span style="font-family:arial,helvetica,sans-serif">Bangalore, India</span><br></font></div><div><font face="courier new,monospace"><br>
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