<html><head></head><body bgcolor="#FFFFFF"><div>Which version are you using? Why do you have ipr?<br><br>On Oct 22, 2011, at 1:33 AM, "<a href="mailto:kangbugy@lycos.co.kr">kangbugy@lycos.co.kr</a>" <<a href="mailto:kangbugy@lycos.co.kr">kangbugy@lycos.co.kr</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>
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<div>Hi, userguides</div>
<div> </div>
<div>I have a another question.</div>
<div>We have to copy the inorb and indm file to calculate LDA
+U.</div>
<div> </div>
<div>For inorb</div>
<div>-----------------------------------------------------------------</div>
<div>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US"><font size="2"><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes">
</span>0<span style="mso-spacerun: yes">
</span>nmod, natorb, ipr<br>PRATT<span style="mso-spacerun: yes">
</span>1.0<span style="mso-spacerun: yes">
</span>BROYD/PRATT, mixing<br><span style="mso-spacerun: yes"> </span>2 1
2<span style="mso-spacerun: yes">
</span>iatom nlorb, lorb<br><span style="mso-spacerun: yes"> </span>5 1
2<span style="mso-spacerun: yes">
</span>iatom nlorb, lorb<br><span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes">
</span>nsic 0..AFM, 1..SIC, 2..HFM<br><span style="mso-spacerun: yes">
</span>0.1471 0.0 <span style="mso-spacerun: yes">
</span>U J (Ry)<span style="mso-spacerun: yes"> </span>Note: we
recommend to use U_eff = U-J and J=0<br><span style="mso-spacerun: yes">
</span>0.1471 0.0<span style="mso-spacerun: yes">
</span>U J (Ry)<span style="mso-spacerun: yes"> </span>Note: we recommend to use U_eff =
U-J and
J=0</font><br>-------------------------------------------------------------------</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">I want to input
the +U for second and fifth atoms, so I adjust the file like above. This atoms
have d-orbital. </span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">Also, for
indm</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">--------------------------------------------------------------------</span></p><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US"><font size="2">-9.<span style="mso-spacerun: yes">
</span>Emin cutoff energy<br><span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes">
</span>number of atoms for which density matrix is calculated<br><span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes">
</span>1<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes">
</span>index of 1st atom, number of L's, L1<br><span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes">
</span>1<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes">
</span>index of 1st atom, number of L's, L1<br><span style="mso-spacerun: yes"> </span>0 0<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>r-index,
(l,s)index<span style="mso-spacerun: yes">
</span></font><br>--------------------------------------------------------------------</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">I
copy only this files to calculation folder.</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">I don't
know that is right?</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US">Can you give some
advice?</span></p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US"></span> </p>
<p style="MARGIN: 0cm 0cm 10pt" class="MsoPlainText"><span style="FONT-FAMILY: 굴림체; mso-bidi-font-family: 굴림체" lang="EN-US"></span> </p></span></div>
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<div>Aaron, Jung. Master course</div>
<div>************************************************************ <br>* Department of Applied physics, Korea University <br>* Jochiwon, Chungnam 339-700, Korea <br><br>* e-mail: <a href="mailto:kangbugy@lycos.co.kr">kangbugy</a><a href="mailto:kangbugy@r">@</a><a href="http://lycos.co.kr">lycos.co.kr</a> <br>************************************************************</div>
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