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<p>The sequence below seems ok except that you missed/added some
blanks (maybe just. In particular<br>
</p>
<p>adjoint -updn lapw</p>
<p>It should be:<br>
</p>
<p>addjoint-updn or adjoint-updn_lapw (no blank and a "_" before
lapw)</p>
<p>-----------</p>
<p>x kram produces a couple of files (cat kram.def to get the
names). <br>
</p>
<p>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 !!!</p>
<p>The opticplot utility is just a first simple interface for
plotting them.</p>
<p>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.<br>
</p>
<p> <br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:CADOgvfxobm3OMBXrmNwqDCBpuggOv=Lu2fzKTEgAgKqjydc9BQ@mail.gmail.com">
<div>
<div class="gmail_quote">
<div>
<div class="gmail_quote" dir="auto">
<div dir="auto">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.</div>
<div dir="auto"><br>
</div>
<div dir="auto">However, after running scf for spin
polarized case for V2O5 orthorhombic case, when I run
optic task and do steps as follows:</div>
<div dir="auto">edit test.in1</div>
<div dir="auto">xkgen</div>
<div dir="auto">xlapw1 -up</div>
<div dir="auto">xlapw1 -dn</div>
<div dir="auto">xlapw2 -fermi -up</div>
<div dir="auto">edit test.inop (selecting for 3 columns
xx, yy and zz)</div>
<div dir="auto">x optic -up</div>
<div dir="auto">edit test. injoint (choosing 3columns and
switch 4 as V2O5 is semiconductor)</div>
<div dir="auto">x joint -up</div>
<div dir="auto">view test.output -joint up</div>
<div dir="auto">Then after repeating above steps for dn
spin</div>
<div dir="auto">adjoint -updn lapw </div>
<div dir="auto">edit test.inkram ( choosing 0 for ignoring
intraband transitions for semiconductor)</div>
<div dir="auto">x kram</div>
<div dir="auto">optic plot</div>
<div dir="auto"><br>
</div>
<div dir="auto">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?</div>
<div dir="auto">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?</div>
<div dir="auto"><br>
</div>
<div dir="auto">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?</div>
<div dir="auto"><br>
</div>
<div dir="auto">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.</div>
<div dir="auto"><br>
</div>
<div dir="auto">No data. or plots are obtained for
refractive index, extinction coefficient, absorption
coefficient, reflectivity of the material.</div>
<div dir="auto"><br>
</div>
<div dir="auto">If possible, Kindly let me know how it can
be done.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thanking you in advance.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Yours Sincerely </div>
<div dir="auto">Dr. K. S. Sharma</div>
<div dir="auto">Professor </div>
<div dir="auto">IIS Deemed to be University Jaipur (India)</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
</div>
</div>
</div>
</div>
<br>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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