Thank you for the update
Sent from Outlook<http://aka.ms/weboutlook> ________________________________ From: Wien <[email protected]> on behalf of Peter Blaha <[email protected]> Sent: Friday, May 5, 2017 3:28:28 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold I have fixed the normalization problems for a non-spinpolarized SO calculation of the optical properties. (It was just a factor of 2 in case.joint and a factor of sqrt(2) in the plasma frequency). The modified files opmain.f (SRC_optic) and readop.f, read_diag.f, joint.f (SRC_joint) are attached. Regards On 05/04/2017 08:14 AM, Osama Yassin wrote: > Dear Prof Blaha > > Guten Morgen > > > Thank you for your reply. Before I answer your questions I have just > went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave > me what I expect. I followed the same procedure as I did with Wien2k 16.1. > > > Now I have doubt about how Wien2k 16.1 deals with non-spin polarized > "optic"+soc calculation. It may be related to how joint behaves or > something else!!. > > > May you please test what I said. > > > Below I answer your questions*:* > > ------------------------------------------------------------------------ > > > I'd expect that a spin-polarized Au calculation converges to a zero > moment solution, which should be identical to the non-spinpolarized one. > > Do the spin-polarized+so and non-spinpolarized+so calculations give the > same DOS ?? > > My answer: > > I did not do DOS calculations because my intention is to reproduce the > dielectric function of gold. I will check it. > > Did you allow for symmetry break in the spin-polarized SO calculation ?. > > Yes I did. > > What are the results for spin-polarized and non-spinpolarized > calculations without SO ??. > > Both work well and gave me the value of the plasma frequency within the > expected range for the case without soc. > > Best regards,, > > Am 03.05.2017 um 19:57 schrieb Osama Yassin: >> Dear colleagues >> >> >> With reference to my earlier post, which was concerned with the optical >> properties of gold with spin-orbit coupling, I have a query that I hope >> to find an answer for it. >> >> >> To calculate the dielectric properties of Gold (Au) I used spin >> polarized calculation and everything went fine. However, the non-spin >> polarized calculation did not give the same results as that of the spin >> polarized one. The later gives the expected values for the plasma >> frequency ~ 8.7 eV. >> >> >> My query what is wrong with the non-spin polarized Spin-orbit >> calculations when following the steps: >> >> >> 1. Generate the struct file with lattice constant 4.1011A (optimized) >> and space group No. 225 . >> >> >> 2- Set the Kmax to 9 and Gmax to 16. >> >> >> 3- Make dense k-mesh (31x31x31). >> >> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry. >> >> >> 5- The inso is : >> >> WFFIL >> 4 0 0 llmax,ipr,kpot >> -10 1.5 Emin, Emax >> 0 0 1 h,k,l (direction of magnetization) >> 0 number of atoms with RLO >> 0 0 number of atoms without SO, atomnumbers >> >> >> Then the scf converged successfully. >> >> >> 6- When executing the OPTIC the following steps are followed >> >> >> 99999 1 number of k-points, first k-point >> -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX >> 1 number of choices (columns in *outmat): 2: hex or > tetrag. case >> 3 Re zz >> OFF ON/OFF writes MME to unit 4 >> >> >> and >> >> >> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL >> BANDINDEX >> 0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd >> eV : output units eV / ryd / cm-1 >> 6 : SWITCH >> 1 : NUMBER OF COLUMNS >> 0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch > 6,7 - >> ONLY) >> >> then the switch set to 4. >> >> >> The results of the plasma frequency is 12.25 ev. >> >> >> Look forward to hearing from you... >> >> >> Yassin >> >> >> >> Sent from Outlook <http://aka.ms/weboutlook> > Check out Outlook.com – free, personal email from Microsoft. > <http://aka.ms/weboutlook> > aka.ms > Take your email anywhere you go when you add your free, personal, > Outlook.com webmail to your Android, iPhone, or Windows mobile devices. > Send and receive messages with mobile mail from Outlook.com > > >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > Wien -- A Mailing list for WIEN2k users > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > zeus.theochem.tuwien.ac.at > A Mailing list for WIEN2k users. Please post questions, suggestions or > comments about WIEN2k ONLY in this list. Please follow the following > "Nettiquette" (depending ... > > >> SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > wien - The Mail Archive > <http://www.mail-archive.com/[email protected]/index.html> > www.mail-archive.com<http://www.mail-archive.com> > Messages by Thread [Wien] How to know the user id & password for > graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know > the user id & password for ... > > >> > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of > WIEN2k > <http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------> > www.imc.tuwien.ac.at<http://www.imc.tuwien.ac.at> > Homepage of Institute of Materials Chemistry > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > Wien -- A Mailing list for WIEN2k users > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > zeus.theochem.tuwien.ac.at > A Mailing list for WIEN2k users. Please post questions, suggestions or > comments about WIEN2k ONLY in this list. Please follow the following > "Nettiquette" (depending ... > > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > wien - The Mail Archive > <http://www.mail-archive.com/[email protected]/index.html> > www.mail-archive.com<http://www.mail-archive.com> > Messages by Thread [Wien] How to know the user id & password for > graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know > the user id & password for ... > > > > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/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: [email protected] WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha --------------------------------------------------------------------------
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