Although you are right in a pure theoretical point of view, in practice one only would take the spins of d, 4f, and 5d electrons into account.<br> <div class="MsoNormal">It appears that you have mixed up non-magnetic with paramagnetic, see C. Kittle.<br> </div> <br> I have to confess that you are so accurate that has the capability to be a great mathematician <img src="http://us.i1.yimg.com/us.yimg.com/i/mesg/tsmileys2/03.gif">.<br> <br> <b><i>Gerhard Fecher <fecher@uni-mainz.de></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">It seems you mix up spin polarised calculations with magnetism. Indeed, a non-spinpolarized calculation can not result in a ferromagnetic or anti-ferromagnetic ground state. However, the electrons carry always a spin, even one may neglect it in some cases.<br>LDA+U is not designed for non-spinpolarised cases.<br><br>Just to mention: non-magnetic is a
non-word. The fact that a system is not ferromagnetic (including not ferrimagnetic, not anti-ferromagnetic, or other type of spin ordering) results still in a magnetic system either paramagnetic or diamagnetic but never non-magnetic.<br><br>LDA+U has rather nothing to do with temperature effects, it just tries to improve static type correlations. To include temperature effects, you may have to use dynamical mean field theory (DMFT) or something similar.<br><br><br>-----Ursprüngliche Nachricht-----<br>Von: wien-bounces@zeus.theochem.tuwien.ac.at im Auftrag von Saeid Jalali<br>Gesendet: Di 25.07.2006 22:05<br>An: A Mailing list for WIEN2k users<br>Betreff: Re: [Wien] LDA+U<br> <br> Yes, it is meaningful. LDA+U is intended to improve L(S)DA weakness of treating strongly correlated f/d density of states. Magnetic systems will be non-magnetic in higher temperature. In higher temperature those systems again have their d/f states which need (sometimes) improvement
including LDA+U. However, in practice as mentioned in the textbook it is necessary to be treated magnetically even non-magnetic systems. This can be done as discussed in the usersguide and frequently in the list using runsp_c_lapw script (instead of run_lapw) to constrain to be zero the magnetic moment:<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-March/006863.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-October/005994.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-April/002425.html<br> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-December/006304.html<br><br>Bothina Hamad <hamad @fhi-berlin.mpg.de=""> wrote: Dear Wien users,<br> I want to ask if is it possible to use LDA+U method in <br>a nonspin-polarized calculations? does it have a meaning?<br>Best regards<br>Bothina<br>-- <br>-----------------------------------------------------------------------<br>Bothina Hamad Phone:
(+49 30) 8413-4851<br>Fritz-Haber-Institut Fax: (+49 30) 8413-4701<br>Van't-Hoff-Straße 19 WWW: www.fhi-berlin.mpg.de<br>D-14195 Berlin (Germany) E-Mail: hamad@fhi-berlin.mpg.de<br>-----------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br><br><br>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>
<br>---------------------------------<br>Groups are talking. We´re listening. Check out the handy changes to Yahoo! Groups. <br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></hamad></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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