<div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Hello again <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">I still waiting for a practical way to determine the exchange splitting or the example of iron Fe and which files are necessary to do that</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Bet regards<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Apr 2020 at 16:42, Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com">abde.reggad@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Hello again <br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">I have adopted another procedure as follows:</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">I have extracted the energy values corresping to the maximum values of DOS in the up and down spin from the files case.dos1evup and case.dos1evdn and I have found the following values:</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">E (max DOS up = 2.40) = - 0.95185 eV</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
E (maxDOS dn = 2.80) = + 1.95977 eV</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">and I have calculated the exchange splitting from this formula dE=
+ 1.95977 - (
- 0.95185) = 2.91162 eV</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Is correct ?</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">
<div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Thanks
Gerhard for the explanation but I couldn't apply the inforation to get
the exchange splitting neither from the DOS nor from the band structure</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Now i have some questions about my idea using the DOS picture and I want from both of you to answer me</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">-
is it possible from the files case.outputtup and case.outputtdn to get
the energies corresponding to the integrated DOS values for spin up (5.1
e) and spin down (2.9 e) ? in the case o iron Fe<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">- Is it possible to determine the exchange splitting as follows: dE = E (5.1 e) - E (2.9 e) in abslute value</div>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad <<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</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"><div dir="ltr"><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Thanks
Gerhard for the explanation but I couldn't apply the inforation to get the exchange splitting neither from the DOS nor from the band structure</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Now i have some questions about my idea using the DOS picture and I want from both of you to answer me</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">- is it possible from the files case.outputtup and case.outputtdn to get the energies corresponding to the integrated DOS values for spin up (5.1 e) and spin down (2.9 e) ? in the case o iron Fe<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">- Is it possible to determine the exchange splitting as follows: dE = E (5.1 e) - E (2.9 e) in abslute value</div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">I have joinded the case.outputt files or the paraagnetic and ferromagnetic state of iron Fe<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small">Best regards<br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:comic sans ms,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</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">maybe use irrep to see how much the bands at the Gamma point are splitted between up and down<br>
(single k-point no shift of BZ before calculating lapw1 -up, -dn; but be carefull which states at Gamma you compare)<br>
Note the splitting depends on k, what you easily see from the bands, therfore a comparison of the bands mmight not be very helpful.<br>
<br>
the mean or state resolved splittings may also be calculated by the difference in the band energies for up and down states, that is<br>
integral n(E)up * E dE - integral n(E)down * E dE<br>
where the integrals run over all occupied states of the valence bands, or you use only particular states, e.g. all d pr eg, or t2g only.<br>
(Note the sum is the overall band energy, that you may compare to that of the paramagnetic state, if you wish to do for whatever reason)<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Abderrahmane Reggad [<a href="mailto:abde.reggad@gmail.com" target="_blank">abde.reggad@gmail.com</a>]<br>
Gesendet: Freitag, 24. April 2020 11:30<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] How to determine the exchange splitting in metals ?<br>
<br>
Thanks Pr Plaha for the explanation<br>
<br>
Now how to determine it through the band structure<br>
<br>
Best regards<br>
<br>
On Fri, 24 Apr 2020 at 09:14, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
I would do this with the band structure (because this could be<br>
k-dependent), but DOS is also fine.<br>
<br>
Just shift up and dn DOS in energy until they overlap as much as<br>
possible. This shift is your exchange splitting.<br>
<br>
Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:<br>
> Hello wien2k users<br>
><br>
> I have calculated the DOS of the paramagnetic and ferromagnetic of 3d<br>
> transition metals Ni , Fe and I want to determine the exchange splitting<br>
> between the paramagnetic and ferromagnetic states.<br>
><br>
> How to do that ?<br>
><br>
> Best regards<br>
><br>
> --<br>
> Dr. Abderrahmane Reggad<br>
> Engineering Physics Laboratory<br>
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,<br>
> Algeria<br>
> Tel: +213(0)561861963 - Algeria<br>
><br>
> _______________________________________________<br>
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><br>
<br>
--<br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
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Austria<br>
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--<br>
Dr. Abderrahmane Reggad<br>
Engineering Physics Laboratory<br>
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria<br>
Tel: +213(0)561861963 - Algeria<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none">Dr. Abderrahmane Reggad<br>Engineering Physics Laboratory</span></div><span style="color:rgb(92,92,92);font-family:Arial,Helvetica,"Lucida Sans Unicode","Microsoft Sans Serif","Segoe UI Symbol",STIXGeneral,"Cambria Math","Arial Unicode MS",sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none"><span></span>Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria</span></div>Tel: +213(0)561861963 - Algeria<br></div></div></div></div></div></div>