So what I understood is: If I want to calculate the total optical properties of the compound, I have to run addjoint_updn -lapw then I should proceed with x kram. If I want to calculate the spin resolved optical properties, then I have to run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn -lapw. (I am using Wien2k version 14.1)
Correct me if I am wrong. Regards, Lokanath. <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> Virus-free. www.avg.com <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Fri, Oct 6, 2017 at 1:28 PM, Fecher, Gerhard <[email protected]> wrote: > maybe I was still not clear enough: > x kram -up might work on the commandline > but it does NOT work in w2web when using TASKS OPTIC ! > > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > ________________________________________ > Von: Wien [[email protected]] im Auftrag von > Jaroslav Hamrle [[email protected]] > Gesendet: Freitag, 6. Oktober 2017 09:41 > An: [email protected] > Betreff: Re: [Wien] Optical properties with SO coupling > > Dear Gerhard, dear Gavin, > > as written in last email of Gavin, I think: > > In case of spin-polarized case without so, the optical transitions for > up, down spins are written in case.jointup, case.jointdn, each one > containing only optical transitions for corresponding up/down electrons. > Program kram then sums up contributions from optical transitions from > both electrons spins. > > In case of spin-polarized case with so, up and down spins are not > described separately and written only to file 'up', like case.jointup. > That is why in case with so coupling, all optical transitions should be > contained with file case.jointup. > > That is why I think the current version of program joint should be > corrected in the way that case.jointup should contain all optical > transitions. However, now, output in case.jointup is somewhat > artificially divided by too. Of course, it can be corrected in code > kram, but I think it is not good idea. It should be corrected in the > joint program. > > Then, x kram -up is just fine. > > With my regards > > Jaroslav > > > > On 05/10/17 15:14, Fecher, Gerhard wrote: > > Hi Jaroslav, > > if you check only case.jointup it has possibly only half the value > because the other half is supposed to be in case.jointdn > > (with SO they should be the same) > > > > Did you try to copy case.jointup to case.jointdn (or run in addition > everything for dn) > > and then addjoint > > then the factor 2 is included in the case.joint > > > > The problem with spinpolarisation and SO is that case.jointup is the > only necessary and produced, however, kram expects that case.joint exists > > that's why one has to do the copy by hand (not rename, then the factor 2 > will be missing, again !) > > (one might also run optic and joint both in addition for dn, before > addjoint) > > > > Indeed, it would be nice if this behaviopur could be changed (maybe by > some switch(es) to kram : e.g.: -so -up) > > > > > > > > > > Just for curiosity, I wonder whether and how crossterms are respected, > the selcction rules on the total angular momentum j' = j, j+-1 together > with those on the magnetic quantum number mj > > allow spin flip transitions even though the dipole operator does not act > on the spin ! > > > > Ciao > > Gerhard > > > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > > "I think the problem, to be quite honest with you, > > is that you have never actually known what the question is." > > > > ==================================== > > Dr. Gerhard H. Fecher > > Institut of Inorganic and Analytical Chemistry > > Johannes Gutenberg - University > > 55099 Mainz > > and > > Max Planck Institute for Chemical Physics of Solids > > 01187 Dresden > > ________________________________________ > > Von: Wien [[email protected]] im Auftrag von > Jaroslav Hamrle [[email protected]] > > Gesendet: Donnerstag, 5. Oktober 2017 09:57 > > An: [email protected] > > Betreff: Re: [Wien] Optical properties with SO coupling > > > > 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/[email protected]. > 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 list > > [email protected]<mailto:[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 > > > > > > > > -- > > ------------------------------------------------------------------ > > 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: [email protected]<mailto:[email protected]> > > ------------------------------------------------------------------ > > > > _______________________________________________ > > 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 > > > -- > ------------------------------------------------------------------ > 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: [email protected] > ------------------------------------------------------------------ > > _______________________________________________ > 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 > _______________________________________________ > 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 > -- 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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