[Wien] Plotting the radial part of wave function
reyhaneh ebrahimi
reyhanehebrahimi52 at gmail.com
Mon Aug 21 00:39:04 CEST 2023
Dear Prof. Blaha,
Thank you very much for your prompt and valuable response to my issue.
The image that I attached in
https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file is
only a simple example and as you noted well " All our radial functions
are given ONLY inside RMT, outside we have plane waves, thus I can never
plot a radial wf. up to 40 bohr as given in the example that I mentioned ".
Therefore, I searched and found other papers which are similar to the goal
that I am looking for in plotting the radial part of the wave function. I
attached one of these papers which is done in your group with the name "On
the importance of local orbitals using second energy derivatives for d and
f electrons" in :
https://www.mediafire.com/file/7oekpzcc6q39zjt/radwf.pdf/file
. In fact, I would like to plot the "r*u_alpha,l" as Figures 3, 10, or 11
of your paper. I search again and find an issue in the mailing list that is
somewhat similar to what I wanted,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02372.html
But I still haven't figured out how can I plot figures like the Figures 3,
10, or 11 of your paper using the "case.radwf" file in terms of "r". Are
the odd columns of "case.radwf" file, which I uploaded in
https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file
, are proportional to "r*u_alpha,l"?
Also, I don't know, using the "case.radwf" file, how can I find the r
(Bohr) for each "r*u_alpha,l" to plot it? I know that for example, the
first line of "case.radwf" defines the jatom, jr_i(jatom), r_0(jatom),
dx(jatom), rmt (jatom). But the r_0 is constant for each atom and only has
one value. However, for plotting the "r*u_alpha,l" with respect to "r" I
need different values for "r". Would you please help me how can I calculate
or find the values of "r" corresponding to each "r*u_alpha,l"?
PS: Please let me send the correct link which unfortunately doesn't work in
my previous Email. The correct link is:
https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at
Sincerely yours,
Reyhaneh Ebrahimi
On Thu, Aug 17, 2023 at 4:53 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:
> 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
> >>>
> >>> _______________________________________________
> >>> Wien mailing list
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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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> --
> -----------------------------------------------------------------------
> 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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