[QE-users] How to make supercell

[Felix Mayr]

Hey Zeshi,

also if you're not a domain expert, you might read the documentation if 
you want to run calculations 
https://www.quantum-espresso.org/Doc/INPUT_PW.html (you'll eventually 
have to anyways if you want to do some kind of analysis)

a) simply calculate your new cell vectors by hand and add the shifted 
"new" atoms accordingly in your input file. BETTER: use some kind of 
automation. maybe try ASE <https://wiki.fysik.dtu.dk/ase/> (though it's 
not especially good for running QE on clusters in my opinion, but you 
could just write the input file for a QE-calculator and then do whatever 
you want).
b) specify them in the input file? I guess you should really read the 
input documentation. Change the cutoff with ecutwfc, ecutrho.

Best Regards (you might also add a signature)

-- 
Felix Mayr, B.Sc.
research assistant

Technical University of Munich
Department of Electrical and Computer Engineering
Simulation of Nanosystems for Energy Conversion

Arcisstraße 21
80333 Munich, Germany

email: felix.mayr at tum.de
phone: +49-89-289-26933