I agree with your comments about 2)-3). What I noticed is that telnes3 has as the energy origin the difference in energy between the core state (calculated internally by a clone of lcore using case.inc for occupancies) and the Fermi energy. This number is not output anywhere within telnes3. While it is not hard to do a manual correction afterwards, I argue that this number should be included in the output.
N.B., there might be another issue if one uses a spin-polarized core hole since x telnes3 uses case.inc; I have not tested but wonder. On Fri, Oct 19, 2018 at 9:39 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I'm not running elnes very often, and I also do not really understand > your problem/ or what is not honored. As far as I understand: > > In the input you enter an energy range from zero (=EF) to something. > This means all spectra (of different O-atoms) start at zero and possible > shifts should be evident. > You also enter an edge onset, which could be taken as the corresponding > core eigenvalue-EF (although this is a very bad estimate of the core > binding energy - and excitonic effects will change this also. > > The shift (relative positions) of 2 O-atoms in the same compound could > come from: > > 1)different position of O-p states in the conduction band > > 2)different core BE > > 2)different excitonic effect. > > 1) is trivial and should come out of the simulations > > 2+3 are much more difficult to estimate. The groundstate core-energies > will most likely not give proper corelevel shifts and no excitons. > > You can do several core hole calculations, which for an insulator are > usually mandatory anyway. The core energies of such calculations are too > low (that would require more half a core-hole), but excitonic effects > might be covered partially. > > > > > On 10/19/18 3:10 PM, Laurence Marks wrote: > > From what I can see, it appears that telnes3 is ignoring the absolute > > energy range that the user inputs. In a case I just ran to look at an O > > K edge it did not matter whether I used 500-530 as the energy range or > > 520-550, in both cases the EELS zero was the same and the spectra looked > > identical. [1] > > > > Of course the absolute edge position is dodgy. However, I am interested > > in relative shifts for different atoms in a single structure. I will > > argue that at a minimum the core energy should be reported in the > > spectrum output file. (I will probably hack my version to do this.) > > > > [1] My energy range got cut to 10 eV as I did not go high enough in > > lapw1, but this should not matter. > > > > -- > > Professor Laurence Marks > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought", Albert Szent-Gyorgi > > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; > > Corrosion in 4D: MURI4D.numis.northwestern.edu > > <http://MURI4D.numis.northwestern.edu> > > Partner of the CFW 100% program for gender equity, > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=k2nu89FfJQ90Lgrphw4aC6YzpXP7sHK_DIgKdG337p4&s=g-6R6pS17SKgxxYGwyGtqjl28mzF3PQr-l2vJAZPUF8&e= > < > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=k2nu89FfJQ90Lgrphw4aC6YzpXP7sHK_DIgKdG337p4&s=g-6R6pS17SKgxxYGwyGtqjl28mzF3PQr-l2vJAZPUF8&e= > > > > Co-Editor, Acta Cryst A > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=k2nu89FfJQ90Lgrphw4aC6YzpXP7sHK_DIgKdG337p4&s=47nebkmZYqH3a83NPXw8xHnXlwuN18NoUcUN9OhOy30&e= > > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=k2nu89FfJQ90Lgrphw4aC6YzpXP7sHK_DIgKdG337p4&s=Ct-10c6PQpx5t4498bFKg8qI0yP7XTw54q_z3UzjPbc&e= > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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