[Wien] Confusion regarding supercell calculation

[Anupriya Nyayban]

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
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