[Wien] Optical properties with SO coupling

[Gavin Abo]

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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