[Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

[Osama Yassin]

Dear Prof Blaha


Two months ago, you have fixed  problems with OPTIC and JOINT files.

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html


To calculate the optical properties of Au using DFT+U/EECE , we should do spin polarized calculations as we know. However, I noted that the values of the dielectric constant from the spin-polarized calculation is twice that of the non-spin polarized one.


To confirm my notice I copied case.jointup file to case.joint then proceeded as usual. I found that the values obtained from the spin-up only is equal to that of the non-spin polarized calculations.


- Does the step of adding the spin up and the spin down calculation produce the correct normalization?.


Best regards


Osama


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