Dear all,
the dielectric constant is anisotropic for wurtzite-type ZnO. I found that the dielectric constant printed in the out file is direction independent. Why? Is the isotropic value [(epsilonXX+epsilonYY+epsilonZZ)/3] presented? Thank you.
Is the dielectric constant presented in its isotropic value?
Moderators: maryam.azizi, bruneval
Re: Is the dielectric constant presented in its isotropic va
No the dielectric constant is calculated along one direction, which is supposed to mimic the averaging...
By default, the direction is (123). I think I remember you can change this value by specifying the keyword "qptdm".
Let us know if this is still working.
Fabien
By default, the direction is (123). I think I remember you can change this value by specifying the keyword "qptdm".
Let us know if this is still working.
Fabien
Re: Is the dielectric constant presented in its isotropic va
Dear Bruneval,
thank you for your reply. Your suggestion is being tested by us.
thank you for your reply. Your suggestion is being tested by us.