[Wien] Optical properties with SO coupling

Thu Oct 5 13:34:51 CEST 2017

Ok, probably we have to wait until Prof. Blaha can have a look at it.

In the post for the spin-polarized case, it looks like only opmain.f was 
corrected:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Maybe this only fixed the sqrt(2) in the plasma frequency, but the 
factor of 2 may be missing as you report.

In the post for the non-spin polarized case, it looks like joint.f may 
be where it was corrected with a factor of 2:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html

On 10/5/2017 1:57 AM, Jaroslav Hamrle 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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