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

[Osama Yassin]

Another issue, after fixing the spin-polarized-soc issue, is that the value of the plasma frequency (w_p) becomes less than  that obtained from the non-spin polarized calculations.

For my case, the spin polarized one gave me w_p to be about 6.4 eV while it is 9.01 eV for the non-sp case.


May you have a look into this....

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Monday, July 3, 2017 9:52:29 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

Thanks for your report. Your findings are absolutely correct.

I only fixed the normalization for non-spinpolarized SO calculations,
but not the spin-polarized ones.

The new opmain.f (SRC_optic) should correct this.

Regards

PS: WIEN2k_17.1 will be released very soon (and will contain all the fixes)

On 07/02/2017 02:38 PM, Osama Yassin wrote:
>
> 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
>
>
> Sent from Outlook <http://aka.ms/weboutlook>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170703/e55788a5/attachment.html>