<div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Dear Manish</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>I was solved this problem when I am there in India, you better to ask N. Singh, because I did for him. I was solved it for MOKE calculation, and we used it successfully. As I remember there is one parameter need to be change then compile it. Anyway I will go back to my notice and write to you in details what to do.</FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Best wish </FONT></div> <div class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT face="Times New Roman" size=3>Ali Hussain Reshak</FONT></div><BR><BR><B><I>Manish Kumar <manishbabu11@gmail.com></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in
0in 0pt"><FONT face="Times New Roman">Dear WIEN user.</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">I am confused in adding the intraband contribution (drude term) in optical conductivity for a metallic case. I am adding the drude contribution by using switch 6 in case.injoint as shown below-</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Case.injoint</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun:
yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>82<SPAN style="mso-spacerun: yes"> </SPAN>: LOWER AND UPPER BANDINDEX</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.00100<SPAN style="mso-spacerun: yes"> </SPAN>1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">eV<SPAN style="mso-spacerun: yes"> </SPAN>: output units<SPAN style="mso-spacerun: yes"> </SPAN>eV / ryd<SPAN
style="mso-spacerun: yes"> </SPAN>/ cm-1</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>6<SPAN style="mso-spacerun: yes"> </SPAN>: SWITCH</FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>: NUMBER OF COLUMNS </FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.1<SPAN style="mso-spacerun:
yes"> </SPAN>0.1<SPAN style="mso-spacerun: yes"> </SPAN>0.3<SPAN style="mso-spacerun: yes"> </SPAN>: BROADENING (FOR DRUDE MODEL - switch 6,7 -</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">ONLY)</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">SWITCH:</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0...JOINTDOS FOR EACH BAND COMBINATION</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in
0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>2...DOS FOR EACH BAND</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>3...DOS AS SUM OVER ALL BANDS</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>4...Im(EPSILON)</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>5...Im(EPSILON) for each band combination</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>6...INTRABAND contributions</FONT></div> <DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid; mso-element: para-border-div; mso-border-bottom-alt: solid windowtext .75pt"> <div class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; mso-border-bottom-alt: solid windowtext .75pt; mso-padding-alt: 0in 0in 1.0pt 0in"><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>7...INTRABAND contributions including band analysis</FONT></div></DIV> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT
face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">The problem is that I am getting error in running <x kram –so –up> means case.sigmakup is not built.</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">This problem is not faced when we do not add the drude contribution. For that type of calculation, we use switch 4 in case.injoint and then run x kram –so –up. In this way, we found case.sigmakup file.</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">I have no confusion in editing case.inkram. </FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal
style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Pleae let me know- How to calculate the optical conductivity with drude term.</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Also the format of <B style="mso-bidi-font-weight: normal">case.jointup</B> file is different for two switches (4 and 6) in case.injoint. The format using switch 4, we are using it in our Magneto-optical Kerr effect (MOKE) calculations. But with switch 6, format is not in accordance with the calculation as it does not contain off diagonal </FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Conductivity. Please tell me how to fix this error.</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times
New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">The <B style="mso-bidi-font-weight: normal">format</B> of the file (<B style="mso-bidi-font-weight: normal">Case.jointup</B> ) using two different switches 4 and 6 is given below-</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Case.jointup (<B style="mso-bidi-font-weight: normal">switch 4</B>).</SPAN><SPAN style="FONT-FAMILY: Arial"> </SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">3<SPAN style="mso-spacerun:
yes"> </SPAN>Vol =<SPAN style="mso-spacerun: yes"> </SPAN>318.5603112039</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>Energy<SPAN style="mso-spacerun: yes"> </SPAN>[eV]<SPAN style="mso-spacerun: yes"> </SPAN>Im_eps_xx<SPAN style="mso-spacerun: yes"> </SPAN>Im_eps_zz<SPAN style="mso-spacerun: yes"> </SPAN>Re_eps_xy</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE:
10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"></SPAN></SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000E+00<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000E+00<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000E+00</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.01361<SPAN style="mso-spacerun: yes"> </SPAN>0.13600751E+02<SPAN style="mso-spacerun: yes">
</SPAN>0.36724374E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.56273518E+00</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.02721<SPAN style="mso-spacerun: yes"> </SPAN>0.46922224E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.68534473E+02<SPAN style="mso-spacerun: yes"> </SPAN>-0.13515308E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.04082<SPAN style="mso-spacerun: yes"> </SPAN>0.88189053E+02<SPAN style="mso-spacerun: yes">
</SPAN>0.93123711E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.24778777E+02</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.05442<SPAN style="mso-spacerun: yes"> </SPAN>0.30151337E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.36807330E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.59594232E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.06803<SPAN style="mso-spacerun: yes"> </SPAN>0.28867394E+02<SPAN style="mso-spacerun: yes">
</SPAN>0.20706967E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.42537981E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.08163<SPAN style="mso-spacerun: yes"> </SPAN>0.38126057E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.17770611E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.20104059E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.09524<SPAN style="mso-spacerun: yes"> </SPAN>0.53103397E+02<SPAN style="mso-spacerun: yes">
</SPAN>0.21555491E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.13144488E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.10885<SPAN style="mso-spacerun: yes"> </SPAN>0.37014700E+02 <SPAN style="mso-spacerun: yes"> </SPAN>0.26587441E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.35518299E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.12245<SPAN style="mso-spacerun: yes"> </SPAN>0.25831112E+02<SPAN style="mso-spacerun: yes">
</SPAN>0.22683304E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.16128448E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid; mso-element: para-border-div; mso-border-bottom-alt: solid windowtext .75pt"> <div class=MsoNormal style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; mso-border-bottom-alt: solid windowtext .75pt; mso-padding-alt: 0in 0in 1.0pt 0in"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.13606<SPAN style="mso-spacerun: yes">
</SPAN>0.23632908E+02<SPAN style="mso-spacerun: yes"> </SPAN>0.22183954E+02 <SPAN style="mso-spacerun: yes"> </SPAN>0.12802694E+01</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div></DIV> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Case.jointup (<B style="mso-bidi-font-weight: normal">switch 6</B>).</SPAN><SPAN style="FONT-FAMILY: Arial"> </SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt; TEXT-INDENT: 0.5in"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Energy<SPAN style="mso-spacerun: yes"> </SPAN>[eV]<SPAN style="mso-spacerun: yes"> </SPAN>Im(eps)xx<SPAN style="mso-spacerun: yes"> </SPAN>Im(eps)zz<SPAN style="mso-spacerun:
yes"> </SPAN>Re(eps)xx</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'">Re(eps)zz</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"></SPAN></SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.013606<SPAN style="mso-spacerun: yes"> </SPAN>0.195680E+05<SPAN style="mso-spacerun: yes"> </SPAN>0.195503E+05<SPAN style="mso-spacerun: yes"> </SPAN>-0.266136E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.265896E+04</SPAN><SPAN
style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.027211<SPAN style="mso-spacerun: yes"> </SPAN>0.927811E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.926973E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.252370E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.252142E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.040817<SPAN style="mso-spacerun: yes"> </SPAN>0.569466E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.568952E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.232340E+04<SPAN style="mso-spacerun: yes">
</SPAN>-0.232130E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.054423<SPAN style="mso-spacerun: yes"> </SPAN>0.384402E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.384055E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.209102E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.208913E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.068028<SPAN style="mso-spacerun: yes"> </SPAN>0.272497E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.272250E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.185275E+04<SPAN style="mso-spacerun:
yes"> </SPAN>-0.185108E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.081634<SPAN style="mso-spacerun: yes"> </SPAN>0.199333E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.199152E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.162624E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.162476E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.095240<SPAN style="mso-spacerun: yes"> </SPAN>0.149296E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.149161E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.142090E+04<SPAN
style="mso-spacerun: yes"> </SPAN>-0.141961E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.108846<SPAN style="mso-spacerun: yes"> </SPAN>0.114031E+04<SPAN style="mso-spacerun: yes"> </SPAN>0.113928E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.124018E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.123906E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.122451<SPAN style="mso-spacerun: yes"> </SPAN>0.885990E+03<SPAN style="mso-spacerun: yes"> </SPAN>0.885189E+03<SPAN style="mso-spacerun: yes">
</SPAN>-0.108391E+04<SPAN style="mso-spacerun: yes"> </SPAN>-0.108293E+04</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.136057<SPAN style="mso-spacerun: yes"> </SPAN>0.699025E+03<SPAN style="mso-spacerun: yes"> </SPAN>0.698393E+03<SPAN style="mso-spacerun: yes"> </SPAN>-0.950072E+03<SPAN style="mso-spacerun: yes"> </SPAN>-0.949212E+03</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <DIV style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 1pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: windowtext 1pt solid; mso-element: para-border-div; mso-border-bottom-alt: solid windowtext .75pt"> <div class=MsoNormal style="BORDER-RIGHT: medium
none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 0in; BACKGROUND: white; PADDING-BOTTOM: 0in; MARGIN: 0in 0in 0pt; BORDER-LEFT: medium none; PADDING-TOP: 0in; BORDER-BOTTOM: medium none; mso-border-bottom-alt: solid windowtext .75pt; mso-padding-alt: 0in 0in 1.0pt 0in"><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>0.149663<SPAN style="mso-spacerun: yes"> </SPAN>0.559229E+03<SPAN style="mso-spacerun: yes"> </SPAN>0.558723E+03<SPAN style="mso-spacerun: yes"> </SPAN>-0.835957E+03<SPAN style="mso-spacerun: yes"> </SPAN>-0.835200E+03</SPAN><SPAN style="FONT-FAMILY: Arial"></SPAN></div></DIV> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">With warm regards-<SPAN style="FONT-FAMILY:
Arial"></SPAN></FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><SPAN style="FONT-FAMILY: Arial"></SPAN> </div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Manish Kumar</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Department of Physics</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Indian Institute of Technology, Roorkee</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman">Roorkee-247667 (U.A.)</FONT></div> <div class=MsoNormal style="BACKGROUND: white; MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"></FONT> </div>_______________________________________________<BR>Wien mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p>
<hr size=1>
<a href="http://us.rd.yahoo.com/mail/uk/taglines/default/messenger/*http://uk.messenger.yahoo.com">Yahoo! Messenger</a> - with free PC-PC calling and photo sharing.