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<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Hi <st2:GivenName w:st="on">Xavier</st2:GivenName>, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I tried the way you had told. But when I convert it into P1 symmetry,
it gives 156 positions of A and 156 positions of B which I guess is too large a
structure to be generated in Wien2k StructGen. <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=2 face="Times New Roman"><span style='font-size:
11.0pt'>Dear Wien2k users, Dr.Blaha, Dr.Stefaan, DrMarks, <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Coming back to my question on solid solutions, if we make a supercell
in PHONON and try to minimize the internal coordinates and then check the ENE,
is the procedure correct.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Possibly we can check for various configurations of A0.6B0.4 in Phonon,
and try to minimize in Wien2k. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>I would like to know if this is the correct procedure? <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=2 face="Times New Roman"><span style='font-size:
11.0pt'>I seek one more clarification. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>How special quasirandom structures are handled in Wien2k? <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>In case, I want to find enthalpy of mixing of fcc and bcc alloys, what
is the procedure. <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:PersonName w:st="on"><st2:title w:st="on"><font size=2
face="Times New Roman"><span style='font-size:11.0pt'>Dr.</span></font></st2:title><font
size=2><span style='font-size:11.0pt'> <st2:Sn w:st="on">L.Marks</st2:Sn></span></font></st1:PersonName><font
size=2><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>
<p class=MsoNormal><font size=2 face="Times New Roman"><span style='font-size:
11.0pt'>Can you please give me some more hints as to how to generate a
supercell of a simple AB system where A and B occupies the same positions. <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=2 face="Times New Roman"><span style='font-size:
11.0pt'>With the best regards <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=2 face="Times New Roman"><span style='font-size:
11.0pt'>Suddhasattwa <o:p></o:p></span></font></p>
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