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.bl...@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@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.bl...@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 > >>> Wien@zeus.theochem.tuwien.ac.at > >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >>> 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.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > >> WWW: http://www.imc.tuwien.ac.at > >> > ------------------------------------------------------------------------- > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > >> SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > 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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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