[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS

wenusaras wenusaras at uom.lk
Fri Feb 23 17:48:41 CET 2024


hi,

I am new to QE.
I start with the simple pw scf code of graphene 1x1 unit cell (i.e. 
nat=2) then the DOS and BS was obtained.
After that pw scf code was changed to 3x3 cell (i.e. nat =18) then the 
obtained DOS and BS was not similar to 1x1 (changing the number of 
kpoints was not make two BS (or DOS) similar).

Herewith I have attached the both pw scf & nscf files.

I am curious to know what is the reason for this?
Is there a way to make this both DOS and BS for both 1x1 and 3x3 to 
similar?

-- 
Thank You in advance

Wenusara Satheekshana
University of Moratuwa
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