[Wien] Sub: Regarding determination of optical constants and their plotting by using wien2k

[Peter Blaha]

The sequence below seems ok except that you missed/added some blanks 
(maybe just. In particular

adjoint -updn lapw

It should be:

addjoint-updn  or adjoint-updn_lapw    (no blank and a "_" before lapw)

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x kram produces a couple of files  (cat kram.def to get the names).

They contain the energy and  corresponding optical constants in a 
readable form. These files also have some header, explaining the 
different columns.  Look into them !!!

The opticplot utility is just a first simple interface for plotting them.

You can plot the data with any   x-y plotting program. In Linux the 
"hardcore program" would be gnuplot or xmgrace or ..., but also under 
Windows in Excel if you like this more. Just transfer the files to 
windows and import them into an excel sheet.



> I am using WIEN2k version 2019 for evaluation of all optical constants 
> of orthorhombic V2O5 and obtain plots for photon frequency/energy 
> dependence of these quantities with legends on both axes and plot 
> titles and obtaining plots for different polarisations viz. xx, yy, zz 
> on the same plot for various quantities, viz, epsilon1 , epsilon2, 
> real and imaginary parts of optical conductivity, absorbable, 
> reflactance, refractive index, extinction coefficient, loss function etc.
>
> However, after running scf for spin polarized case for V2O5 
> orthorhombic case, when I run optic task and do steps as follows:
> edit test.in1
> xkgen
> xlapw1 -up
> xlapw1 -dn
> xlapw2 -fermi -up
> edit test.inop (selecting for 3 columns xx, yy and zz)
> x optic -up
> edit test. injoint (choosing 3columns and switch 4 as V2O5 is 
> semiconductor)
> x joint -up
> view test.output -joint up
> Then after repeating above steps for dn spin
> adjoint -updn lapw
> edit test.inkram ( choosing 0 for ignoring intraband transitions for 
> semiconductor)
> x kram
> optic plot
>
> when I plot the quantities calculated, I obtain 6 columns for epsilon 
> giving 3 plots for epsilon1 and 3 plots for epsilon2 for polarisations 
> xx, yy and zz, but we obtain separate 6 plots and those too without 
> any legends on y axis and heading/title of the plots. How 3 plots of 
> epsilon1 for polarisations xx, yy and zz can be obtained on same graph 
> with relevant legends on y axis and heading/title of the plot? and 
> Similarly for epsilon2? are not known to me. Can any of the esteemed 
> users or Wien administrators can help me to resolve this problem?
> We also obtain data in 6 columns for sigmak, which appears to be 
> relevant for optical conductivity. From this we obtain 6 plots, 3 for 
> real part and 3 for imaginary part, without any legend on y axis and 
> heading/title of the plots. How we can obtain 2plots one for real part 
> and other for imaginary part for 3polarizations xx, yy and zz and with 
> legends on y axis and heading/title of the plots?
>
> We also obtain 3 column data for eloss, giving us 3 plots for xx, yy 
> and zz polarisations, without any legend on y axis and no 
> title/heading of the plots. Can we obtain 3 plots on same graph with 
> proper legend on y axis and title of the plot?
>
> 6 columns data for joint giving 6 plots and 6 column data for sum 
> total is also obtained, giving 6 plots in each case, but looking to 
> values on y axis, it is not becoming possible to interpret the same.
>
> No data. or plots are obtained for refractive index, extinction 
> coefficient, absorption coefficient, reflectivity of the material.
>
> If possible, Kindly let me know how it can be done.
>
> Thanking you in advance.
>
> Yours Sincerely
> Dr. K. S. Sharma
> Professor
> IIS Deemed to be University Jaipur (India)
>
>
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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