[Pw_forum] correct volume for effective charge calculation for supercell

KORIR KIPRONOH 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.

PhD student
Politecnico di Torino

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