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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 href="mailto:kangbugy@r">@</A>lycos.co.kr</A> <BR>************************************************************</DIV>
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