Is the dielectric constant presented in its isotropic value?

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chinaye
Posts: 3
Joined: Wed Mar 17, 2010 8:35 am

Is the dielectric constant presented in its isotropic value?

Post by chinaye » Wed Mar 17, 2010 8:49 am

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.

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: Is the dielectric constant presented in its isotropic va

Post by bruneval » Tue Mar 23, 2010 11:21 am

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

chinaye
Posts: 3
Joined: Wed Mar 17, 2010 8:35 am

Re: Is the dielectric constant presented in its isotropic va

Post by chinaye » Wed Mar 31, 2010 5:13 am

Dear Bruneval,
thank you for your reply. Your suggestion is being tested by us.

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