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<DIV><FONT face=Arial size=2>Hi Vinit,</FONT></DIV>
<DIV><FONT face=Arial size=2>I think you must first make a structure with whole
numbers of atoms eg, La4Sr1Mn4Fe1. Then use this structure file to generate
supercell (procedure in Wien guide).</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=vinits31@rediffmail.com href="mailto:vinits31@rediffmail.com">vinit
sharma</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, August 17, 2007 2:41
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] How to supercell for
nanocrystalline La0.8Sr0.2Mn0.8Fe0.2</DIV>
<DIV><BR></DIV>
<P><BR>Dear Wien users,<BR>I have the lattice parameter of perovskite sample
determined from HPXRD measurements. The sample is nanocrystalline
La0.8Sr0.2Mn0.8Fe0.2<BR><BR>Pressure a
b c
volume <BR>Ambient
3.896 5.4886
7.795 166.685<BR>3.8GPa
3.868 5.4388
7.823 164.585<BR>8.4GPa
3.861
5.3886 7.879
163.945<BR>10.8GPa 3.851
5.3854 7.883
163.506<BR>Unit is in Angstrom.<BR><BR>My problem is how to
choose supercells in Wien2K package.<BR><BR>Please help.<BR><BR>With kind
regards<BR>Vinit Sharma<BR></P><BR><BR>
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