[Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

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
> 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


-- 
------------------------------------------------------------------
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
------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171005/0d5f7378/attachment.html>