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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Dr.Marks, Dr.Blaha, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>After continued research for these query I posted a few weeks back, <st2:PersonName
w:st="on"><st1:title w:st="on">Dr.</st1:title> <st1:Sn w:st="on">Marks</st1:Sn></st2:PersonName>
suggested that I had to think hard for this problem. I have come up with the
following solution. I would appreciate if any of the Wien2k developers can
correct me.<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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<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I have the alloy
A0.60B0.40 where A and B both occupy the same atomic positions. So I make
the initial case.struct file using A as the only element. (A1, A2…) <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I run the supercell
program with let us say, a 32 atom P cell or may be 64 atom cell. I
replace some of the A with B so that exactly 60 % of the sites are filled
with A and 40 % with B. <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I run xsgroup and
then copy the file to the initial case.struct file. <o:p></o:p></span></font></li>
<li class=MsoNormal style='mso-list:l0 level1 lfo1'><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>I run the SCF
normally (without spin orbit or with spin orbit) with 1 k-point. <o:p></o:p></span></font></li>
</ol>
<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'>Am I right? <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>
<p class=MsoNormal><st1:GivenName w:st="on"><font size=2 face="Times New Roman"><span
style='font-size:11.0pt'>Suddhasattwa</span></font></st1:GivenName><font
size=2><span style='font-size:11.0pt'> <st1:Sn w:st="on">Ghosh</st1:Sn> <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>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span><o:p></o:p></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
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