<div dir="ltr">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.</div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 15, 2017 at 3:56 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I do not have real experience with this and I don't think there are<br>
"global" rules, but one has to consider the specific case.<br>
<br>
I guess in most cases it does not matter which spin you select for the<br>
core hole. The important thing is the coulomb potential, which is<br>
modified due to a missing electron. The exchange effect should be small.<br>
<br>
I could imagine (without real experience) that this could be important<br>
for more localized cases like in 3d or in particular 4f elements,<br>
because the 4f valence electrons are spatially in a similar region as a<br>
higher core electron and thus direct exchange effects can happen.<br>
<br>
In any case, typically XAS of localized 3d or 4f electron systems is not<br>
well described by the simple core-hole approach, since multiplet effects<br>
dominate the L2,3 or M4,5 spectra.<br>
<br>
PS: Did you really see a spin change depending on a up/dn or<br>
"non-magnetic" hole ?<br>
<span class=""><br>
Am 15.02.2017 um 17:41 schrieb Laurence Marks:<br>
> Also...there might be a deeper problem since if one uses an "up" core<br>
> hole, unless FSM is used the final state can have a spin change.<br>
><br>
> On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks<br>
</span><span class="">> <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a> <mailto:<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.<wbr>edu</a>>> wrote:<br>
><br>
> I think there is a slightly ambiguity for spin-polarized cases in<br>
> the UG. I don't see mention that one has to carefully setup<br>
> case.incup/case.incdn for the core hole (or fractional hole). From<br>
> what I can see it does not seem like this is an issue in the later<br>
> calculations, but I think it is easy for someone to inadvertantly<br>
> calculate a spin-unresolved for for a spin case.<br>
><br>
> N.B., for my own sanity, it would be nice if someone could confirm<br>
> that xtelnes/xspec don't really care about the occupancies in<br>
> case.inc, just an adequate list of states.<br>
><br>
> --<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
</span>> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.<wbr>northwestern.edu</a>> ; Corrosion in 4D:<br>
> <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a> <<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a>><br>
<span class="">> Partner of the CFW 100% program for gender<br>
</span>> equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a> <<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=hcXdlwm_Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk0EXmc&e=" rel="noreferrer" target="_blank">https://urldefense.<wbr>proofpoint.com/v2/url?u=http-<wbr>3A__www.cfw.org_100-2Dpercent&<wbr>d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=hcXdlwm_<wbr>Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk<wbr>0EXmc&e=</a> ><br>
<span class="">> Co-Editor, Acta Cryst A<br>
><br>
><br>
><br>
><br>
> --<br>
> Professor Laurence Marks<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought", Albert Szent-Gyorgi<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
</span>> <<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.<wbr>northwestern.edu</a>> ; Corrosion in 4D:<br>
> <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a> <<a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a>><br>
<span class="">> Partner of the CFW 100% program for gender<br>
</span>> equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a> <<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=hcXdlwm_Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk0EXmc&e=" rel="noreferrer" target="_blank">https://urldefense.<wbr>proofpoint.com/v2/url?u=http-<wbr>3A__www.cfw.org_100-2Dpercent&<wbr>d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=hcXdlwm_<wbr>Ct7bfFF5ZS5LKQSW5m1wO13rmVEqMk<wbr>0EXmc&e=</a> ><br>
> Co-Editor, Acta Cryst A<br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
> <a href="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=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=QoV5AiwA2O1RBUzfTQr2sRvClDgBbW0hDOxzkd-14p4&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__zeus.<wbr>theochem.tuwien.ac.at_mailman_<wbr>listinfo_wien&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>QoV5AiwA2O1RBUzfTQr2sRvClDgBbW<wbr>0hDOxzkd-14p4&e=</a><br>
> SEARCH the MAILING-LIST at: <a href="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=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=QzoJwkwXrEwZAAqzYNvUp2ti8KLedYlFmQliPPS-_Zo&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__www.<wbr>mail-2Darchive.com_wien-<wbr>40zeus.theochem.tuwien.ac.at_<wbr>index.html&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>QzoJwkwXrEwZAAqzYNvUp2ti8KLedY<wbr>lFmQliPPS-_Zo&e=</a><br>
><br>
<span class="HOEnZb"><font color="#888888"><br>
--<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=yZneO4ppHvqiMLy7FHbVOgWpVMnUSjLzMjHenXzDenI&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__www.<wbr>wien2k.at&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>yZneO4ppHvqiMLy7FHbVOgWpVMnUSj<wbr>LzMjHenXzDenI&e=</a><br>
WWW: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_staff_tc-5Fgroup-5Fe.php&d=CwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=hGpjVXSyGRTHPOc1cPDXD2NkMdf_uxErRMx75J8Ptmg&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__www.imc.<wbr>tuwien.ac.at_staff_tc-5Fgroup-<wbr>5Fe.php&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>hGpjVXSyGRTHPOc1cPDXD2NkMdf_<wbr>uxErRMx75J8Ptmg&e=</a><br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="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=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=QoV5AiwA2O1RBUzfTQr2sRvClDgBbW0hDOxzkd-14p4&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__zeus.<wbr>theochem.tuwien.ac.at_mailman_<wbr>listinfo_wien&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>QoV5AiwA2O1RBUzfTQr2sRvClDgBbW<wbr>0hDOxzkd-14p4&e=</a><br>
SEARCH the MAILING-LIST at: <a href="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=cbDu7W6fEISRuHZi6lO0XK39vaqfYJ9wHsgl60E-OY4&s=QzoJwkwXrEwZAAqzYNvUp2ti8KLedYlFmQliPPS-_Zo&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.<wbr>com/v2/url?u=http-3A__www.<wbr>mail-2Darchive.com_wien-<wbr>40zeus.theochem.tuwien.ac.at_<wbr>index.html&d=CwICAg&c=<wbr>yHlS04HhBraes5BQ9ueu5zKhE7rtNX<wbr>t_d012z2PA6ws&r=U_<wbr>T4PL6jwANfAy4rnxTj8IUxm818jnvq<wbr>KFdqWLwmqg0&m=<wbr>cbDu7W6fEISRuHZi6lO0XK39vaqfYJ<wbr>9wHsgl60E-OY4&s=<wbr>QzoJwkwXrEwZAAqzYNvUp2ti8KLedY<wbr>lFmQliPPS-_Zo&e=</a><br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
</div>