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Hi Ghosh,<br>
<br>
You have o body-centered lattice (tI116 ), therefore there are 116
atoms in the conventional unit cell and only 58 atoms in the primitive
cell.<br>
<br>
Regards,<br>
Sergiu Arapan<br>
<br>
Ghosh SUDDHASATTWA wrote:
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<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Dear Wien2k users, <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I am working on a system with space group
I41/a: origin choice: 2 with <st1:Sn w:st="on">Pearson</st1:Sn> symbol
tI116.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">The StructGen module generated 58 positions. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">During initialization, the space group found
by sgroup was the same as
was entered during structure generation. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">In the case.outputsgroup, though <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">The following line is seen<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">No. of atoms in cell (only atoms in primitive
cell): 58 <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Should it not be 116 as per the <st1:Sn
w:st="on">Pearson</st1:Sn>
symbol. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">I was also surprised that 58 positions only
were generated in
StructGen, exactly half of 116. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">How is this so? <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Kindly clarify. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;">Or I am making a mistake somewhere. <o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><st1:GivenName w:st="on"><font
face="Times New Roman" size="2"><span style="font-size: 11pt;">Suddhasattwa</span></font></st1:GivenName><font
size="2"><span style="font-size: 11pt;"> <st1:Sn w:st="on">Ghosh</st1:Sn>
<o:p></o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
<p class="MsoNormal"><font face="Times New Roman" size="2"><span
style="font-size: 11pt;"><o:p> </o:p></span></font></p>
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