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<p>Hi,</p>
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<p>By visualizing the struct file (with xcrysden or vesta) you can figure out if the structure is the one that you wanted.<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Anupriya Nyayban <mamaniphy@gmail.com><br>
<b>Sent:</b> Wednesday, June 23, 2021 9:48 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> [Wien] Confusion regarding supercell calculation</font>
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<div>Dear experts and users,</div>
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<div>I am going to study a system of AB0.5C0.5X3. At first, the optimized struct file of orthorhombic ABX3 (space group =Pnma, inequivalent atom=5, total atoms=20) has been considered to make a 2*2*2 supercell using "supercell" (in single program). I have taken
that super.struct file to a new folder and edited the struct file by replacing two inequivalent B atoms with two C atoms, then started the initialization-calculation after saving the struct file. During the initilization process, nn program gives an warning
"mult not equal" and suggest a new struct file. I have chosen that and observed a warning "unit cell has been reduced" after the sgroup run and it suggests a new struct file with space group 11-P21/m (inequivalent atms=40, total atom=80). I couldn't find any
error after accepting this struct file. I am new to supercell calculation and want to confirm whether the structure is okay or not before proceeding further. Kindly suggest me if I miss something!!</div>
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<div>Thank you!!<br>
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<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
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