[Pw_forum] start_q, last_q, start_irr, last_irr

[Elie Moujaes]

Dear all,

 

I am trying to get the phonon dispersion of graphene by taking each q on its own and performing the necessary operations (i.e using start_q, last_q, start_irr, last_irr) then merging the points all together . Can anyone please explain to me more about these parameters. I read the INPUT_PH and the examples in GRID but did not actually understand what these mean..I got that irr is irreducible representation but how can one set these each time one runs the calculation for a q.

 

Thanks ina dvance

 

Elie Moujaes

University of nottingham

NG7 2RD 

Nottingham
 		 	   		  
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