you can use the cell you have created for the pure graphene, or a 2x2, 3x3 version of it and then simply add the adatom in the desired place . the code will recognize the reduced symmetry and will adapt the list of kpoints accordingly.
stefano On 05/08/2013 02:23 PM, yelena wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum