<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><FONT face="Times New Roman" size=3>Dear Prof. Blaha,</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><FONT size=3><FONT face="Times New Roman">Hello, I want to calculate binding energies for In<SUB>2</SUB>O<SUB>3</SUB>. Refer to James<SPAN style="mso-font-kerning: 18.0pt"> e-mail</SPAN>”<SPAN style="mso-font-kerning: 18.0pt"> Calculating XPS spectra in Wien2k”, Could you please let me know, how to </SPAN></FONT></FONT><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">remove HALF a core electron from case.inc<SPAN style="mso-spacerun: yes"> </SPAN>and also add it to case.inm to these file?<BR style="mso-special-character: line-break"><BR style="mso-special-character: line-break"></SPAN><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">************************ Case.inc*******************************<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">10 0.00<SPAN style="mso-spacerun: yes"> </SPAN>NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2, 1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2,-2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3, 1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3, 2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-3,6<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">4,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">10 0.00<SPAN style="mso-spacerun: yes"> </SPAN>NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2, 1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">2,-2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3, 1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3, 2,4<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3,-3,6<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">4,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>1 0.00<SPAN style="mso-spacerun: yes"> </SPAN>NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">1,-1,2<SPAN style="mso-spacerun: yes"> </SPAN>( N,KAPPA,OCCUP)<o:p></o:p></SPAN></DIV>
<DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 3pt dotted; mso-element: para-border-div">
<P class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; mso-layout-grid-align: none; mso-border-bottom-alt: dotted windowtext 3.0pt; mso-padding-alt: 0in 0in 1.0pt 0in"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0<o:p></o:p></SPAN></DIV></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>************************* Case.inm********************************</FONT></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">BROYD<SPAN style="mso-spacerun: yes"> </SPAN>0.0<SPAN style="mso-spacerun: yes"> </SPAN>YES<SPAN style="mso-spacerun: yes"> </SPAN>(BROYD/PRATT, extra charge (+1 for additional e), norm)<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">0.40<SPAN style="mso-spacerun: yes"> </SPAN>mixing FACTOR for BROYD/PRATT scheme<o:p></o:p></SPAN></DIV>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt; mso-layout-grid-align: none"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">0.10<SPAN style="mso-spacerun: yes"> </SPAN>1.00<SPAN style="mso-spacerun: yes"> </SPAN>PW and CLM-scaling factors<o:p></o:p></SPAN></DIV><BR><BR>Hossein Asghar Rahnamaye Aliabad(PH.D Student)<BR>Electroceramic and Material Laboratory<BR>Department of Physics,Faculty of Science<BR>Ferdowsi University of Mashhad, Iran<BR>Phone: +98 511 8644047<BR>Web: www.um.ac.ir<BR>Email: ho_ra71@stu-mail.um.ac.ir, h_rahnamay@yahoo.com</td></tr></table><br>