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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>The point of confusion was the line in bold <o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Dear Dr.Blaha <o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>The point of confusion was the following lines in
case.scf<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zr
<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>:e__0001: OVERALL ENERGY PARAMETER IS 0.3000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'> OVERALL BASIS SET ON ATOM IS LAPW<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:E0_0001: E( 0)= 0.3000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'> APW+lo<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:E0_0001: E( 0)= -2.9455 E(BOTTOM)= -3.081
E(TOP)= -2.810<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'> LOCAL ORBITAL<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:E1_0001: E( 1)= -1.3460 E(BOTTOM)= -1.630
E(TOP)= -1.062<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'> APW+lo<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'>:E1_0001: E( 1)= 0.3000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'> LOCAL ORBITAL<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt;font-weight:bold'>:E2_0001: E( 2)= 0.3000
E(BOTTOM)= 0.275 E(TOP)= -200.000<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=IT
style='font-size:11.0pt;font-weight:bold'> </span>APW+lo<o:p></o:p></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'> <o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'> K= 0.00000 0.00000
0.00000 1<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'>:RKM : MATRIX SIZE 175LOs: 26
RKM= 7.63 WEIGHT= 1.00 PGR: <o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'> </span></font></b><b><span
lang=DE style='font-weight:bold'>EIGENVALUES ARE:<o:p></o:p></span></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'>:EIG00001: -2.9297690
-2.9220596 -1.3436871 -1.2839472 -1.2792063<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'>:EIG00006: -1.2792063
-1.2730572 -1.2730572 0.2429379 0.4292157<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'>:EIG00011: 0.6743422
0.6920934 0.7318823 0.7318823 0.7679414<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'>:EIG00016: 0.7679414
0.8660814 0.8660814 0.9956052 0.9956052<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span lang=DE
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'>:EIG00021: 1.2873843
1.4530616 1.4902441 1.6017733 1.9006707<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'>:EIG00026: 1.9006708
1.9457553 1.9457553 1.9498055 2.1732916<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'>:EIG00031: 2.1732916 2.2355409
2.2355409 2.3393927 2.4557035<o:p></o:p></span></font></b></p>
<p class=MsoPlainText><b><font size=2 face="Times New Roman"><span
style='font-size:11.0pt;font-weight:bold'><o:p> </o:p></span></font></b></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><st1:GivenName w:st="on"><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName>
<st1:Sn w:st="on">Ghosh</st1:Sn> <o:p></o:p></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'><o:p> </o:p></span></font></p>
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