[Wien] Confusion regarding supercell calculation

[Tran, Fabien]

Hi,


By visualizing the struct file (with xcrysden or vesta) you can figure out if the structure is the one that you wanted.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Anupriya Nyayban <mamaniphy at gmail.com>
Sent: Wednesday, June 23, 2021 9:48 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Confusion regarding supercell calculation

Dear experts and users,

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!!

Thank you!!



--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210623/161a20ff/attachment.htm>