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

[Osama Yassin]

Going back to the usersguide pages 172-173 and follow the instructions as stated, the outcome of  w_p up/dn is identical (6.1929 eV). Thus the average is still the low!.



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________________________________
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 1:44:06 PM
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

The usersguide already says:

(For a metal, the Plasma-frequencies (intraband transitions) for up and
dn should be added, but then divided by 2, before using x kram.)

I'll issue an additional hint in the outputjointup/dn file.

On 07/03/2017 12:16 PM, Osama Yassin wrote:
> 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>
>>
>>
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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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--

                                       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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