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<p class=MsoNormal>Hello Wien2k users, <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Consider a solid solution of KCl-CeCl3 system. KCl is fcc
(Fm3m_225) whereas CeCl3 is hexagonal (P63/m_176). In CeCl3, Ce occupies
(1/3,2/3,1/4) and Cl occupies (0.3866, 0.085,1/4). In KCl, K occupies (0,0,0)
and Cl occupies (1/2,1/2,1/2). <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Now, we envisage a solid solution of KCl-CeCl3 with
x(KCl)=0.75, how can we make a supercell of this system for this composition.
What should be the starting point for generating such supercells, in general
where the cations have different valencies. <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>I thought of the following <o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Generate a P lattice with the lattice parameters of
either KCl or CeCl3. <o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Put Cl at (1/2,1/2,1/2) and (0.3866,0.085,1/4)<o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Put K at (0,0,0) and Ce at (1/3,2/3,1/4)<o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Generate a 64-atom supercell <o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Change the composition based on requirements by either
replacing K by Ce and/or Ce by K. <o:p></o:p></p>
<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span
style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>
</span></span><![endif]>Go ahead with Wien2k init_lapw, min_lapw …<o:p></o:p></p>
<p class=MsoListParagraph><o:p> </o:p></p>
<p class=MsoNormal>Is the procedure ok? <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thanks <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Suddhasattwa Ghosh<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
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<a></a><p class=""avgcert"" align="left" color="#000000">No virus found in this message.<br>
Checked by AVG - <a href='http://www.avg.com'>www.avg.com</a><br>
Version: 2014.0.4744 / Virus Database: 4007/8657 - Release Date: 11/30/14<br>
Internal Virus Database is out of date.</p></html>