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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@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-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> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > > > _______________________________________________ > Wien mailing list > Wien@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@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
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