Dear<span style="font-family: monospace;"> </span>Prof. Blaha,<span style="font-family: monospace;"><br> </span><br> Thank you very much for your help.<br> <pre>Best regards,<br><br>Joey Davis<br><br><br><br>Peter Blaha wrote:</pre> <blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> <pre>What happens with larger doping ?<br>Eventually, your doping is too small to have a larger effect on EF. Also <br>check your k-mesh!!!<br><br>><i> When I used "rigid-band" model to calculate PbTe's Fermi Energy <br></i>><i> changing with doping, I found a problem. I selected -8.0 Ry as <br></i>><i> ENERGY to separate core and valence states. After SCF cycles <br></i>><i> with spin orbit coupling, I changed NE in case.in2 from 36.0 <br></i>><i> to 35.999, and run "x lapw2 -c -so", I found the Fermi Energy <br></i>><i> is not changed. If I set NE=36.001, the Fermi Energy become <br></i>><i>
higher than the original one.<br></i>><i> How can I use "rigid-band" model to calculate the Fermi Energy of NE=35.999 ?<br></i>><i> <br></i>><i> My wien version is WIEN2k_06.3.<br></i>><i> <br></i>><i> Best Wishes!<br></i>><i> Joey Davis<br></i>><i> <br></i>><i> <br></i>><i> __________________________________________________<br></i>><i> Do You Yahoo!?<br></i>><i> Tired of spam? Yahoo! Mail has the best spam protection around <br></i>><i> <a href="http://mail.yahoo.com/">http://mail.yahoo.com</a> <br></i><br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">blaha at theochem.tuwien.ac.at</a> WWW: <a
href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a></pre> </blockquote><br><p>
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