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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <pbl...@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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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