[Pw_forum] correct volume for effective charge calculation for supercell
kiprono.kiptiemoi at polito.it
Fri Feb 10 18:45:09 CET 2012
Dear QE users,
I evaluate the effective charge for ZnO nanostructure using the
linear response approach but I'm a bit apprehensive about the results.
I have my nanostructure in a supercell(also there is a vacuum in the
supercell) so i'm assuming this volume was used in evaluation of this
parameter. If that is the case then how do I introduce the correct
volume of the nanostructure?
Your comments & insights would be highly appreciated.
Politecnico di Torino
More information about the users