<meta http-equiv="CONTENT-TYPE" content="text/html; charset=utf-8"><title></title><meta name="GENERATOR" content="OpenOffice.org 1.9.129 (Linux)"><meta name="CREATED" content="20060506;9144800"><meta name="CHANGED" content="20060506;10062300"> <style> <!-- @page { size: 21cm 29.7cm; margin: 2cm } P { margin-bottom: 0.21cm } --> </style> <div style="margin-bottom: 0cm;"><font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Dear Blaha and <span style="">Marks</span>:</font></font></div> <pre><font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Thank you very much for your help. </font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">I made a mistake in my Last Email in the sentence of “ Fermi <br>energy is in the middle of the band gap”. My Fermi energy is <br>a little larger than the top of the valence band (0.00427 Ry) . <br>When I use the new version of WIEN2K_06.3, I found the
<br>Fermi energy is <span style="background: transparent none repeat scroll 0%; -moz-background-clip: initial; -moz-background-origin: initial; -moz-background-inline-policy: initial;">on top of the valence bands. </span></font></font> </pre><div style="margin-bottom: 0cm;"> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Thanks very much for your answer. </font></font> </div> <div style="margin-bottom: 0cm;"><br> </div> <div style="margin-bottom: 0cm;"><font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Best Wishes!</font></font></div> <div style="margin-bottom: 0cm;"><font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Joey Davis</font></font></div> <div style="margin-bottom: 0cm;"><br> </div> <div style="margin-bottom: 0cm;"><br> </div> <div style="margin-bottom: 0cm;"><br> </div> <div style="margin-bottom: 0cm;"><br> </div> <pre><font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">If you
use temperature broadening, this would put E_f in the middle of the </font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">gap.</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">On Wed, 3 May 2006, Peter Blaha wrote:</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>For some older WIEN version it could happen, that due to numerical</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>rounding EF is a) at the bottom of the conduction bands</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>b) a little larger than the top of the valence band (a few mRy).</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>This should not occur with the latest version.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size:
13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>I've never seen EF "in the middle of the gap".</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>For the bandstructure you have to put EF by hand into case.insp.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>Maybe you inserted the wrong EF or the potential (clmsum) was from another</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>calculation,... or some similar error.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>For the DOS you could set E-Fermi correctly in case.qtl, and you should
get</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>EF from the "bandlimits" in case.scf (unless your DOS calculation uses</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>a different potential than the scf run.)</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>Dear WIEN2K users:</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>When I plot the band structure of pure PbTe with the GGA of Engel-Vosko,</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>>
<i>which is a "hidden" option (put 25 instead of 13 in case.in0), I found that</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>the band gap is about of 0.25ev, but the Fermi energy is in the middle of</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>the band gap. There is the same phenomenon in the DOS picture as it in</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>the band structure picture.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>Could anyone tell me why the Fermi energy is in the middle of the band</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>gap? How can I put the Fermi energy at the top of
valence band?</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>My scf cycles with spin orbit coupling is well.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>My wien version is WIEN2k_05_1020.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>Thanks in advance and best wishes</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>Joey Davis</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9
L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>---------------------------------</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>> <i>Yahoo! Messenger with Voice. PC-to-Phone calls for ridiculously low rates.</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>P.Blaha</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>--------------------------------------------------------------------------</i></font></font> <font
face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698</i></font></font> <font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">> <i>Email: </i></font></font><i><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">blaha at theochem.tuwien.ac.at</font></font></a><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L"> WWW: </font></font><a href="http://info.tuwien.ac.at/theochem/"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">http://info.tuwien.ac.at/theochem/</font></font></a></i> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">>
<i>--------------------------------------------------------------------------</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>_______________________________________________</i></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">> <i>Wien mailing list</i></font></font> <font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">> </font></font><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><i><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">Wien at zeus.theochem.tuwien.ac.at</font></font></i></a> <font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">> </font></font><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"><i><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</font></font></i></a> <font face="Nimbus Roman No9
L"><font style="font-size: 13pt;" size="3">></font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Note: if you have an old email address for me, please note that "nwu" has</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">been changed to "northwestern".</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">-----------------------------------------------</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Laurence Marks</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Department of Materials Science and Engineering</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">MSE Rm 2036 Cook Hall</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">2225 N Campus Drive</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;"
size="3">Northwestern University</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Evanston, IL 60208, USA</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">Tel: (847) 491-3996 Fax: (847) 491-7820</font></font> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">email: L-marks at northwestern dot edu</font></font> <a href="http://www.numis.northwestern.edu/"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L">http://www.numis.northwestern.edu</font></font></a> <font face="Nimbus Roman No9 L"><font style="font-size: 13pt;" size="3">-----------------------------------------------</font></font></pre> <p>
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