I think this fix is for all non-spinpolarized SO calculation and we can adopt these fixes.
Is it? Regards Bhamu On Fri, May 5, 2017 at 5:58 PM, Peter Blaha <[email protected]> wrote: > 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 >> 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 >> 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 >> 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/wi >> [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 > -------------------------------------------------------------------------- > > _______________________________________________ > 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 > >
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