[Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp
Osama Yassin
oayassin63 at outlook.com
Mon Jul 3 15:11:06 CEST 2017
Thanks...
I hope Wien2k_17 will come with hf+soc enabled..
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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 4:07:47 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
Sorry, I mistyped it. Of course (6+6)/2 is still 6 !!??
:
For a metal, the Plasma-frequencies (intraband transitions) for up and
dn should be added, but then divided by sqrt(2), before using x kram.
This is what the UG says.
And obviously (6.19+6.19)/sqrt(2)=9.xx
On 07/03/2017 02:06 PM, Osama Yassin wrote:
> 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!.
>
>
>
> Sent from Outlook <http://aka.ms/weboutlook>
> ------------------------------------------------------------------------
> *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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--
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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