[Pw_forum] correct volume for effective charge calculation for supercell
kiprono.kiptiemoi at polito.it
Sat Feb 11 08:08:34 CET 2012
Hello Emine & QE users,
Thanks for your comments.
I'm still seeking more clarification on the same subject, born
effective charge is a product of "cell volume" with derivative of the
polarization with respect to atomic displacement at zero macroscopic
field........so I thought there is dependence on volume?, also the
vacuum used is sufficient to ensure there no interaction with its
On 10 February 2012 22:03, KORIR KIPRONOH <koriro1208 at gmail.com> wrote:
> Emine Kucukbenli <kucukben at sissa.it> wrote:
>>Do you mean the born effective charges, z*?
>>if so there shouldnt be any volume dependence as far as i know.
>>..unless the periodic images are interacting strongly, which would mean
>>you would need to use more vacuum in between.
>>-------- Original Message --------
>>Subject: [Pw_forum] correct volume for effective charge calculation for
>>Date: 10.02.2012 18:45
>> From: KORIR KIPRONOH <kiprono.kiptiemoi at polito.it>
>>To: pw_forum at pwscf.org
>>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
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
Politecnico Di Torino
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