[Pw_forum] graphen with adatoms input

yelena yelena at ipb.ac.rs
Wed May 8 14:23:02 CEST 2013


Hello everyone!
I am asking for suggestion. I'm trying to make input for scf 
calculation (and then for electron-phonon... ) for graphene with 
adatoms.
I've been doing calculation with monolayer graphene and I used 
hexagonal lattice to describe it and large c/a with vacuum to simulate 
monolayer. I've been using GPU version of code and it works perfectly 
(I'll write something more about that on GPU message board)
Now I'd like to add adatoms in the middle of lattice and I'm not sure 
how to do that. Is there any way to make input for hexagonal lattice 
with adatom or I have to make free lattice ibrav=0 and then use CELL 
PARAMETER card?

Looking forward to your answers,

Jelena Pesic
PhD Student,
Institute of Physics Belgrade, Serbia



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