[Wien] Plotting the radial part of wave function

Thu Aug 17 13:53:29 CEST 2023

In these posts the content of the almblm and radwf files is described.

There is no tool for plotting this. You have to write your own program 
which reads these files, and creates a file suitable for plotting.

First, you need to understand the APW method. All our radial functions 
are given ONLY inside RMT, outside we have plane waves, thus you can 
never plot a radial wf. up to 40 bohr as given in the example you 
mentioned (I don't know from where this is and what "2p, H at Uc" means, 
but this is an unrealistic H-2p wf.)

Your "thinking" of an atomic radial wf. comes from a quantummechanics of 
pure atoms, but is molecules and solids you do not have ONE radial wf 
for a d-orbital, but this is energy dependent (a lower orbital with 3d 
character will have a different radial wf. than an orbital at a higher 
energy, and all (most) orbitals are mixtures of atomic basis functions 
(hybridized).

Anyway, a good approximation to what you want to plot can probably be 
done using lapw7 (real part). But as input you cannot select an atom and 
l, but can select a k-point and a certain bandnumber (eigenvalue).

I suggest you take only Gamma, and then plot the relevant wf for the 3d 
bands. But plot is

PS: The real part of the wf is NOT the radial wf (which makes no sense 
in a solid), but i) multiplied with the corresponding Y_lm and ii) a 
linear combination of all our radial basis functions and iii) in most 
cases a linear combination of several l,m values.

Am 17.08.2023 um 12:46 schrieb 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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>> --
>> --------------------------------------------------------------------------
>> 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
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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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