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

[K.S. Sharma]

Dear Prof. Blaha and Wien administration
I am grateful to you for registering me on mailing list of Wien with my
email ID ks.sharma at iisuniv.ac.in.

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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