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

[Peter Blaha]

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>
>
>
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-- 

                                       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
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