[Wien] Optical properties with SO coupling
lokanath patra
lokanath.patra007 at gmail.com
Thu Oct 5 10:56:46 CEST 2017
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 <hamrle at 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
>
>
>
> _______________________________________________
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>
> --
> ------------------------------------------------------------------
> 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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