[Wien] Optical properties with SO coupling
lokanath patra
lokanath.patra007 at gmail.com
Sat Oct 7 07:34:39 CEST 2017
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.
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On Fri, Oct 6, 2017 at 1:28 PM, Fecher, Gerhard <fecher at uni-mainz.de> 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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Jaroslav Hamrle [hamrle at karlov.mff.cuni.cz]
> Gesendet: Freitag, 6. Oktober 2017 09:41
> An: wien at zeus.theochem.tuwien.ac.at
> 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 [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Jaroslav Hamrle [hamrle at karlov.mff.cuni.cz]
> > Gesendet: Donnerstag, 5. Oktober 2017 09:57
> > An: wien at zeus.theochem.tuwien.ac.at
> > 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/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 list
> > Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 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 at 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: hamrle at karlov.mff.cuni.cz<mailto:hamrle at karlov.mff.cuni.cz>
> > ------------------------------------------------------------------
> >
> > _______________________________________________
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> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/
> wien at 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: hamrle at karlov.mff.cuni.cz
> ------------------------------------------------------------------
>
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--
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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