<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Prof. Blaha,<div>Thank you very much for your prompt and valuable response to my issue. </div><div>The image that I attached in <a href="https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file</a> is only a simple example and as you noted well " All our radial functions</div>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 :<div><a href="https://www.mediafire.com/file/7oekpzcc6q39zjt/radwf.pdf/file" target="_blank">https://www.mediafire.com/file/7oekpzcc6q39zjt/radwf.pdf/file</a><br></div><div><br></div><div>. 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, <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02372.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02372.html</a><br></div><div><br></div><div>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 </div><div><a href="https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file</a><br></div><div>, are proportional to "r*u_alpha,l"? </div><div><br></div><div>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"? <br></div><div><br></div><div><br></div><div><div>PS: Please let me send the correct link which unfortunately doesn't work in my previous Email. The correct link is:</div><div><a href="https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at" target="_blank">https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at</a></div></div><div>Sincerely yours,</div><div>Reyhaneh Ebrahimi</div><div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Aug 17, 2023 at 4:53 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">In these posts the content of the almblm and radwf files is described.<br>
<br>
There is no tool for plotting this. You have to write your own program <br>
which reads these files, and creates a file suitable for plotting.<br>
<br>
First, you need to understand the APW method. All our radial functions <br>
are given ONLY inside RMT, outside we have plane waves, thus you can <br>
never plot a radial wf. up to 40 bohr as given in the example you <br>
mentioned (I don't know from where this is and what "2p, H@Uc" means, <br>
but this is an unrealistic H-2p wf.)<br>
<br>
Your "thinking" of an atomic radial wf. comes from a quantummechanics of <br>
pure atoms, but is molecules and solids you do not have ONE radial wf <br>
for a d-orbital, but this is energy dependent (a lower orbital with 3d <br>
character will have a different radial wf. than an orbital at a higher <br>
energy, and all (most) orbitals are mixtures of atomic basis functions <br>
(hybridized).<br>
<br>
Anyway, a good approximation to what you want to plot can probably be <br>
done using lapw7 (real part). But as input you cannot select an atom and <br>
l, but can select a k-point and a certain bandnumber (eigenvalue).<br>
<br>
I suggest you take only Gamma, and then plot the relevant wf for the 3d <br>
bands. But plot is<br>
<br>
PS: The real part of the wf is NOT the radial wf (which makes no sense <br>
in a solid), but i) multiplied with the corresponding Y_lm and ii) a <br>
linear combination of all our radial basis functions and iii) in most <br>
cases a linear combination of several l,m values.<br>
<br>
<br>
Am 17.08.2023 um 12:46 schrieb reyhaneh ebrahimi:<br>
> Dear Prof. Blaha, Thank you very much for your valuable reply. I<br>
> searched the relevant issues in the mailing list. I found issues for<br>
> example listed in<br>
> "<a href="https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at" rel="noreferrer" target="_blank">https://www.mail-archive.com/search?q=radwf&l=wien%40zeus.theochem.tuwien.ac.at</a>".<br>
> Unfortunately, I didn't find an issue relevant to this subject on how<br>
> can I plot the radial wave function (u_l(e1,r)) with respect to r for<br>
> a special orbital of a special atom in my compound for example<br>
> d-orbital of Mn in MnO. In other words, I would like to plot the graph<br>
> such as the "example-radwf" image that I uploaded in<br>
> "<a href="https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file</a>"<br>
> but for my compound. I followed the userguide of WIEN2k and after<br>
> using the "alm" switch in lapw2,the case.radwf and case.almblm files<br>
> are generated which I uploaded in<br>
> "<a href="https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file</a>".<br>
> But I don't know, using the case.radwf file, how (or with which<br>
> command) I can plot the radial wave function with respect to r for<br>
> example for s, p, and d orbitals of Mn and s,p orbitals of Oxygen<br>
> separately in one graph as the "example-radwf" image and how I can<br>
> change the format of this file to the files which are compatible to<br>
> plot with xcrysden or Gnuplot?<br>
><br>
> I searched also the mailing-list to find how I can plot the radial<br>
> part of the wave function and found issues listed in<br>
> "<a href="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" rel="noreferrer" target="_blank">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</a>".<br>
> Whence, I followed the userguide for lapw7 and also generate the gpl<br>
> format of case.psink file using the<br>
> "<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13642.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13642.html</a>"<br>
> issue. Then, I can plot the real part of the wavefunction (R_nl(r)) in<br>
> two dimensional using the "MnO.in7" that I uploaded in<br>
> "<a href="https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file</a><br>
> ". I attached my output graph using Gnuplot program for this<br>
> calculation with the name "MnO-Rnl" in<br>
> "<a href="https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file</a>".<br>
> Is the real part of the wave function the same as the radial part of<br>
> the wave function in wien2k? If yes, how we can specify the orbital<br>
> and atom in my input files to have a figure like the figure that I<br>
> uploaded in <a href="https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/3tqo7g10kq291jq/example-radwf.jpg/file</a><br>
> ?<br>
><br>
> I also try to plot the 1D of the real part of wave function using the<br>
> section 8.16 of the userguide and only replace the 2D with 1D in the<br>
> first line of the case.in7, the "MnO-1D.in7" file in<br>
> "<a href="https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/uflq7f338bdhwrp/MnO-input-output-files.zip/file</a>".<br>
> However, after execute the " x lapw7" I have the following error:<br>
> ERROR: UNKNOWN POST-PROCESSING TOOL<br>
> 0.056u 0.153s 0:00.30 66.6% 0+0k 2072+32io 12pf+0w<br>
> Would you please help me to solve this error, too?<br>
><br>
><br>
> Sincerely yours,<br>
> Reyhaneh Ebrahimi<br>
><br>
> On Wed, Aug 16, 2023 at 11:15 AM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>> wrote:<br>
>> Please search the mailing list.<br>
>> There were some previous post about the format of these files.<br>
>> You certainly cannot plot them in xmgrace, as it does not contain x-y data.<br>
>><br>
>> Am 15.08.2023 um 00:02 schrieb reyhaneh ebrahimi:<br>
>>> Dear WIEN2k users<br>
>>> I'm a WIEN2k user, version 23.2.<br>
>>> I would like to plot the radial part of the wave function (u_l(r, E_l))<br>
>>> for my compound in 2D and 1D. To this end, I followed the user guide of<br>
>>> WIEN2k with version 23.2. Now, for 2D, I have the case.radwf and<br>
>>> case.almblm files, I attached my input and output files at<br>
>>> <a href="https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file</a><br>
>>> <<a href="https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file" rel="noreferrer" target="_blank">https://www.mediafire.com/file/tw688j9t31hu897/MnO.zip/file</a>><br>
>>> For plotting the radial part of the wave function, I used "xmgrace<br>
>>> case.radwf" command but it failed with errors such as "Error parsing<br>
>>> line 2, skipped."<br>
>>> Would you please help me, how can I plot the radial part of the wave<br>
>>> function?<br>
>>> thank you very much<br>
>>> Sincerely yours,<br>
>>> Reyhaneh Ebrahimi<br>
>>><br>
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>> --<br>
>> --------------------------------------------------------------------------<br>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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<br>
-- <br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-158801165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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</blockquote></div>