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<body class='hmmessage'><div dir='ltr'>Sir 1 thing i want to kw is that i had a struct file of ZnS with 2 atoms(unit cell) and i got for 2X1X1 supercell 16 atoms in struct file..Is this correct?<div><br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: ssghosh@igcar.gov.in<br>To: wien@zeus.theochem.tuwien.ac.at<br>Date: Mon, 4 Mar 2013 11:34:15 +0530<br>Subject: Re: [Wien] Supercell calculations<br><br>
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<p class="ecxMsoNormal"><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. </span></font></p>
<p class="ecxMsoNormal"><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. </span></font></p>
<p class="ecxMsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt;"> </span></font></p>
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<p class="ecxMsoNormal"><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>AJAY SINGH
VERMA<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> wien zeus<br>
<b><span style="font-weight:bold;">Subject:</span></b> [Wien]
Supercell calculations</span></font></p>
</div>
<p class="ecxMsoNormal"><font size="3" face="Times New Roman"><span style="font-size:12.0pt;"> </span></font></p>
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<p class="ecxMsoNormal"><font size="3" face="Calibri"><span style="font-size:12.0pt;font-family:Calibri;">hello all,</span></font></p>
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<p class="ecxMsoNormal"><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.</span></font></p>
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<p class="ecxMsoNormal"><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</span></font></p>
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<p class="ecxMsoNormal"><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</span></font></p>
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<div>
<p class="ecxMsoNormal"><font size="3" face="Calibri"><span style="font-size:12.0pt;font-family:Calibri;">1)Is that net considering Indium ?</span></font></p>
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<p class="ecxMsoNormal"><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?</span></font></p>
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<p class="ecxMsoNormal"><font size="3" face="Calibri"><span style="font-size:12.0pt;font-family:Calibri;"> </span></font></p>
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<p class="ecxMsoNormal"><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?</span></font></p>
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<p class="ecxMsoNormal"><font size="3" face="Calibri"><span style="font-size:12.0pt;font-family:Calibri;">waiting for the response</span></font></p>
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<p class="ecxMsoNormal"><font size="3" face="Calibri"><span style="font-size:12.0pt;font-family:Calibri;">Ajay</span></font></p>
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