Dear Gavin and Jaro, Thank you for your help and suggestions. I am able to solve my problem now. I was calculating re xx and im xy components together with switch 6 in case.injoint file. But as the off diagonal elements have interband contribution only, it was not calculating the plasma frequency for them. By calculating them separately, I am able to find the optical properties.
Thank you once again. Regards, Lokanath On Thu, Oct 5, 2017 at 1:27 PM, Jaroslav Hamrle <ham...@karlov.mff.cuni.cz> wrote: > Dear Gavin, > > I will describe my observation: > I have calculated optical (epzz) and magneto-optical (K, for example > K=epxy for M001) spectra of permittivity elements for bcc Fe. > The electronic structure calculations are spin polarized, with spin-orbit, > run by commands: > > runsp_lapw -p > runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -s lapw1 > x lapw2 -p -fermi -up -so > x optic -p -up -so > x joint -p -up > > For w2k version 16.1, the calculated spectra corresponds to the > experimental spectra (for both epzz and K). > For w2k version 17.1, the calculated spectra are half-value for both epzz > and K, compared to the experiment. > > Figures comparing spectra are here: > > http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_Imepzz_compare.pdf > http://alma.karlov.mff.cuni.cz/hamrle/w2kfig/Fe_ReK_compare.pdf > > In this example, I used permittivity spectra read directly from > case.jointup files (I do not use output of kram). > In the figures: > - solid (noisy) line is output from case.jointup > - the symbols are smeared spectra > - black '+' are the experimental spectra > - blue 'o' and red 'x' are spectra calculated by w2k version 17 > - green '+' and yellow '*' are spectra calculated by w2k version 16 > - y-axis denotes permittivity*E (in eV). > > That is why I have concluded that joint function in w2k version 17 has a > bug in calculation of the optical permittivity. But I have not tested > non-magnetic cases, I did it only for bcc Fe (sp+so). > > Hoping it helps. > If I can help more, please let me know.. > > With my regards > > Jaro > > > > > On 04/10/17 16:40, Gavin Abo wrote: > > Dear Jaro, > > I thought the spin-polarized SO optic normalization was broken in older > versions of WIEN2k and was fixed in 17.1: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html > Is it still broken? > > Kind Regards, > > Gavin > > On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote: > > Hallo, > > to calculate optical properties of Ni, after calculating electronic > structure being spin-polarized and being with spin-orbit, do: > > 1) create both case.inop (your file looks correct) and case.injoint > > Example of case.injoint is: > ==== example of case.injoint ======= > 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL > BANDINDEX > 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd > eV : output units eV / ryd / cm-1 > 4 : SWITCH > 9 : NUMBER OF COLUMNS > 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - > ONLY) > > SWITCH: > > 0...JOINTDOS FOR EACH BAND COMBINATION > 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS > 2...DOS FOR EACH BAND > 3...DOS AS SUM OVER ALL BANDS > 4...Im(EPSILON) > 5...Im(EPSILON) for each band combination > 6...INTRABAND contributions > 7...INTRABAND contributions including band analysis > ===== end example case.injoint ==== > > Now, you have to decide if you want to calculate optics at finer k-mesh > than electronic structure, or the same mesh. In case electronic structure > is calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE. > > 2a) when keeping the same k-mesh for optical calculations as for > electronic structure, do: > > x lapw2 -p -fermi -up -so > x optic -p -up -so (your command in your email is opticc, i.e. > complex variant of command optic; opticc should be used when the structure > lacks point symmetry, which Ni does not) > x joint -up > x kram -up > > 2b) when you want mesh for optical calculations to be finer, do: > x kgen -so (to generate finer mesh) > in third line in case.in2, change value of TETRA to be 101 > x lapw1 -p -up > x lapw1 -p -dn > x lapwso -up -p > x lapw2 -p -fermi -up -so > x optic -so -up -p > x joint -up -p > x kram -up > > > 3) When using w2k version 17.1, there is a bug in the function joint when > electronic structure is spin-polarized case with so. In this case, all > optical constant outgoing function joint have half values for w2k ver 17.1 > compared to previous w2k versions. So either use w2k version 16.1 or > smaller, or with w2k version 17.1, simply multiply all optical constants by > factor 2. > > Hoping it helps > Best regards > > Jaro > > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > > -- > ------------------------------------------------------------------ > Mgr. Jaroslav Hamrle, Ph.D. > Institute of Physics, room F232 > Faculty of Mathematics and Physics > Charles University > Ke Karlovu 5 > 121 16 Prague > Czech Republic > > tel: +420-95155 1340 > email: ham...@karlov.mff.cuni.cz > ------------------------------------------------------------------ > > > _______________________________________________ > 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 > > -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507
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