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

[Osama Yassin]

To add:

This problem is happening when soc is included. Without soc it goes well.


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Osama Yassin <oayassin63 at outlook.com>
Sent: Sunday, July 2, 2017 3:38:45 PM
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Subject: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp



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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