[Wien] Plotting the radial part of wave function

[reyhaneh ebrahimi]

Dear Prof. Blaha, Thank you very much for your valuable reply. I
searched the relevant issues in the mailing list. I found issues for
example listed in
"https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at".
Unfortunately, I didn't find an issue relevant to this subject on how
can I plot the radial wave function (u_l(e1,r)) with respect to r for
a special orbital of a special atom in my compound for example
d-orbital of Mn in MnO. In other words, I would like to plot the graph
such as the "example-radwf" image that I uploaded in
"https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file"
but for my compound. I followed the userguide of WIEN2k and after
using the "alm" switch in lapw2,the case.radwf and case.almblm files
are generated which I uploaded in
"https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file".
But I don't know, using the case.radwf file, how (or with which
command) I can plot the radial wave function with respect to r for
example for s, p, and d orbitals of Mn and s,p orbitals of Oxygen
separately in one graph as the "example-radwf" image and how I can
change the format of this file to the files which are compatible to
plot with xcrysden or Gnuplot?

I searched also the mailing-list to find how I can plot the radial
part of the wave function and found issues listed in
"https://www.mail-archive.com/search?l=wien%40zeus.theochem.tuwien.ac.at&q=plot+wave+function+with+lapw7&submit.x=16&submit.y=18".
Whence, I followed the userguide for lapw7 and also generate the gpl
format of case.psink file using the
"https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13642.html"
issue. Then, I can plot the real part of the wavefunction (R_nl(r)) in
two dimensional using the "MnO.in7" that I uploaded in
"https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file
". I attached my output graph using Gnuplot program for this
calculation with the name "MnO-Rnl" in
"https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file".
Is the real part of the wave function the same as the radial part of
the wave function in wien2k? If yes, how we can specify the orbital
and atom in my input files to have a figure like the figure that I
uploaded in https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file
?

I also try to plot the 1D of the real part of wave function using the
section  8.16 of the userguide and only replace the 2D with 1D in the
first line of the case.in7, the "MnO-1D.in7" file  in
"https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file".
However, after execute the " x lapw7" I have the  following error:
ERROR: UNKNOWN POST-PROCESSING TOOL
0.056u 0.153s 0:00.30 66.6% 0+0k 2072+32io 12pf+0w
Would you please help me to solve this error, too?


Sincerely yours,
Reyhaneh Ebrahimi

On Wed, Aug 16, 2023 at 11:15 AM Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
>
> Please search the mailing list.
> There were some previous post about the format of these files.
> You certainly cannot plot them in xmgrace, as it does not contain x-y data.
>
> Am 15.08.2023 um 00:02 schrieb reyhaneh ebrahimi:
> > Dear WIEN2k users
> > I'm a WIEN2k user, version 23.2.
> > I would like to plot the radial part of the wave function (u_l(r, E_l))
> > for my compound in 2D and 1D. To this end, I followed the user guide of
> > WIEN2k with version 23.2. Now, for 2D, I have the case.radwf and
> > case.almblm files, I attached my input and output files at
> > https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file
> > <https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file>
> > For plotting the radial part of the wave function, I used "xmgrace
> > case.radwf" command but it failed with errors such as "Error parsing
> > line 2, skipped."
> > Would you please help me, how can I plot the radial part of the wave
> > function?
> > thank you very much
> > Sincerely yours,
> > Reyhaneh Ebrahimi
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
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