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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>You have to copy the super.struct file to the *.struct file and run
init_lapw. The initialization will change the symmetry of your supercell
accordingly due to indium doping. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Remember, you may also have to minimize the forces when you do
supercell calculations. <o:p></o:p></span></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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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b><span style='font-weight:bold'>On Behalf Of </span></b><st2:PersonName
w:st="on"><st1:GivenName w:st="on">AJAY</st1:GivenName> <st1:middlename w:st="on">SINGH</st1:middlename>
<st1:Sn w:st="on">VERMA</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Monday, March 04, 2013 11:28
AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">wien</st1:GivenName> <st1:Sn w:st="on">zeus</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
Supercell calculations</span></font><o:p></o:p></p>
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<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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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>hello all,<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>can any one tell me how to use supercell calculations for
bulk.<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>I tried it, for ZnS for which i have 2 atom in unit cell,
made 2X1X1 supercell, the super.struct contains 16 atoms..How??not
understanding<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>Moreover, I had to make changes in it..Let one Zn is replaced
by Indium..The calculation proceeds in a strange way..calculations give struct
file in between init_lapw.. which shows one atom number less than the atoms in
the supercell.struct<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>1)Is that net considering Indium ?<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>2)If i had to change the name of the file to ZnSIn after
doping one Indium atom?<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>Please help..I am not been able to do
calculations..moreover i dont get a proper tutorial for this?<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>waiting for the response<o:p></o:p></span></font></p>
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<p class=MsoNormal><font size=3 face=Calibri><span style='font-size:12.0pt;
font-family:Calibri'>Ajay<o:p></o:p></span></font></p>
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