Thanks. The postdoc is running cases (NiO supercell) which are not completed yet; there are differences but I will wait.What concerns me a little is that no matter what type of core hole one uses, the extra electron added in case.in2 will go into the minority d unless fsm is used.
On Wed, Feb 15, 2017 at 3:56 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I do not have real experience with this and I don't think there are > "global" rules, but one has to consider the specific case. > > I guess in most cases it does not matter which spin you select for the > core hole. The important thing is the coulomb potential, which is > modified due to a missing electron. The exchange effect should be small. > > I could imagine (without real experience) that this could be important > for more localized cases like in 3d or in particular 4f elements, > because the 4f valence electrons are spatially in a similar region as a > higher core electron and thus direct exchange effects can happen. > > In any case, typically XAS of localized 3d or 4f electron systems is not > well described by the simple core-hole approach, since multiplet effects > dominate the L2,3 or M4,5 spectra. > > PS: Did you really see a spin change depending on a up/dn or > "non-magnetic" hole ? > > Am 15.02.2017 um 17:41 schrieb Laurence Marks: > > Also...there might be a deeper problem since if one uses an "up" core > > hole, unless FSM is used the final state can have a spin change. > > > > On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks > > <l-ma...@northwestern.edu <mailto:l-ma...@northwestern.edu>> wrote: > > > > I think there is a slightly ambiguity for spin-polarized cases in > > the UG. I don't see mention that one has to carefully setup > > case.incup/case.incdn for the core hole (or fractional hole). From > > what I can see it does not seem like this is an issue in the later > > calculations, but I think it is easy for someone to inadvertantly > > calculate a spin-unresolved for for a spin case. > > > > N.B., for my own sanity, it would be nice if someone could confirm > > that xtelnes/xspec don't really care about the occupancies in > > case.inc, just an adequate list of states. > > > > -- > > Professor Laurence Marks > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought", Albert Szent-Gyorgi > > 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, www.cfw.org/100-percent <https://urldefense. > proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ > 9wHsgl60E-OY4&s=hcXdlwm_Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk0EXmc&e= > > > Co-Editor, Acta Cryst A > > > > > > > > > > -- > > Professor Laurence Marks > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought", Albert Szent-Gyorgi > > 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, www.cfw.org/100-percent <https://urldefense. > proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ > 9wHsgl60E-OY4&s=hcXdlwm_Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk0EXmc&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=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ > 9wHsgl60E-OY4&s=QoV5AiwA2O1RBUzfTQr2sRvClDgBbW0hDOxzkd-14p4&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=CwICAg&c= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ > 9wHsgl60E-OY4&s=QzoJwkwXrEwZAAqzYNvUp2ti8KLedYlFmQliPPS-_Zo&e= > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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