<div dir="auto">Sorry, but I will disagree: set the O to non magnetic. It will save a lot of time.<div dir="auto"><br></div><div dir="auto">Also, I suggest some care with +U for f's. At least for the 4f +U over-localizes them.</div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Dec 11, 2018, 12:25 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_3847521090673591918divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<div id="m_3847521090673591918divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<p style="margin-top:0;margin-bottom:0">U2O5 seems to be a difficult system;</p>
<p style="margin-top:0;margin-bottom:0">What I see is a Pnma system with 16 formula units, also, U is a 5f so it is not so localized as 4f and the magnetic moment (mm) is not so strong.</p>
Another point is; Do the U mm have a parallel or antiparallel interaction?</div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
I found an article that calculated the electronic structure;</div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<div style="font-size:10.0002px;font-family:sans-serif">
DOI: 10.1021/acs.inorgchem.7b00014</div>
<div style="font-size:10.0002px;font-family:sans-serif">
Inorg. Chem. 2017, 56, 4468−4473</div>
where they find a small difference between ferro and antiferro arrangements, and they do not report the U mm</div>
<div style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols" dir="ltr">
<p style="margin-top:0;margin-bottom:0">You do not need to put 'O' as non magnetic, you can put all atoms as 'up' and the calculation will reduce their mm
<br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Pablo<br>
</p>
<div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div id="m_3847521090673591918divRplyFwdMsg" dir="ltr"> </div>
<div>
<div style="color:#000;background-color:#fff;font-family:times new roman,new york,times,serif;font-size:16px">
<div id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18404"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18462">Dear Prof. Peter, Gerhard and Lyudmila</span></div>
<div id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18461"><span><br>
</span></div>
<div id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18460" dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609">I little bit confused with the comments about my calculation. I actually have a semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin
as UP-for both U atoms and non-for O atoms. Here I am giving the case.inst file for your consideration.
<br>
</span></div>
<div dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr" id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18914"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr" id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18915"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609">U<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19051">
Rn 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19052">
5, 3,3.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19053">
5, 3,0.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19054">
6, 2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19055">
6, 2,0.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19056">
7,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19057">
7,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19058">
U<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19059">
Rn 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19060">
5, 3,3.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19061">
5, 3,0.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19062">
6, 2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19063">
6, 2,0.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19064">
7,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19065">
7,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19066">
O<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19067">
He 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19068">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19069">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19070">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19071">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19072">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19073">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19074">
O<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19075">
He 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19076">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19077">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19078">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19079">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19080">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19081">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19082">
O<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19083">
He 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19084">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19085">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19086">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19087">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19088">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19089">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19090">
O<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19091">
He 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19092">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19093">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19094">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19095">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19096">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19097">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19098">
O<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19099">
He 3 <br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19100">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19101">
2,-1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19102">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19103">
2, 1,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19104">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19105">
2,-2,1.0 N<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19106">
****<br id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19107">
**** END of input (instgen_lapw)<br>
</span></div>
<div dir="ltr" id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19117"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr" id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19208"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609">Please show me if this is wrong
<br>
</span></div>
<div dir="ltr" id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_19209"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609">Thank you</span></div>
<div dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609"><br>
</span></div>
<div dir="ltr"><span id="m_3847521090673591918x_yui_3_16_0_ym19_1_1544540220262_18609">Shayam</span></div>
<div class="m_3847521090673591918x_qtdSeparateBR"><br>
<br>
</div>
<div class="m_3847521090673591918x_yahoo_quoted" style="display:block">
<div style="font-family:times new roman,new york,times,serif;font-size:16px">
<div style="font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-size:16px">
<div dir="ltr"><font size="2" face="Arial">On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" <<a href="mailto:fecher@uni-mainz.de" target="_blank" rel="noreferrer">fecher@uni-mainz.de</a>> wrote:<br>
</font></div>
<br>
<br>
<div class="m_3847521090673591918x_y_msg_container">
<div dir="ltr">Dear Lyudmila,<br>
</div>
<div dir="ltr">that's a strange remark,<br>
</div>
<div dir="ltr">it means, if I change the structure and the type of atoms the result becomes different,<br>
</div>
<div dir="ltr">but it means nothing if I don't know the structure and the elements<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">I also wonder what " ferromagnetic and nonmagnetic elements" should be
<br>
</div>
<div dir="ltr">and why you have a ferromagnetic order in cases where the magnetic moments have opposite signs (atoms 1/2 and 7/8 in your example).<br>
</div>
<div dir="ltr">seems there is some confusion with physical concepts this is a ferrimagnet (i not o).<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">The behaviour of the magnetic moments of alloys is very often in accordance with the so called Slater Pauling rule<br>
</div>
<div dir="ltr">that is, the total moment depends on the number of valence electrons and the individual moments are adjusted to result in the correct total moment.<br>
</div>
<div dir="ltr">For localized moment systems it is caused by a trapping of the Fermi energy in a minimum of the density of states for minority (or majority) electrons.<br>
</div>
<div dir="ltr">Maybe this explains your observation. It's not a miracle, it's physics.<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Ciao<br>
</div>
<div dir="ltr">Gerhard<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
</div>
<div dir="ltr">"I think the problem, to be quite honest with you,<br>
</div>
<div dir="ltr">is that you have never actually known what the question is."<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">====================================<br>
</div>
<div dir="ltr">Dr. Gerhard H. Fecher<br>
</div>
<div dir="ltr">Institut of Inorganic and Analytical Chemistry<br>
</div>
<div dir="ltr">Johannes Gutenberg - University<br>
</div>
<div dir="ltr">55099 Mainz<br>
</div>
<div dir="ltr">and<br>
</div>
<div dir="ltr">Max Planck Institute for Chemical Physics of Solids<br>
</div>
<div dir="ltr">01187 Dresden<br>
</div>
<div dir="ltr">________________________________________<br>
</div>
<div dir="ltr">Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" id="m_3847521090673591918LPlnk285353" class="m_3847521090673591918OWAAutoLink" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Lyudmila Dobysheva [<a href="mailto:lyuka17@mail.ru" id="m_3847521090673591918LPlnk187709" class="m_3847521090673591918OWAAutoLink" target="_blank" rel="noreferrer">lyuka17@mail.ru</a>]<br>
</div>
<div dir="ltr">Gesendet: Dienstag, 11. Dezember 2018 08:33<br>
</div>
<div dir="ltr">An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" id="m_3847521090673591918LPlnk955455" class="m_3847521090673591918OWAAutoLink" target="_blank" rel="noreferrer">
wien@zeus.theochem.tuwien.ac.at</a><br>
</div>
<div dir="ltr">Betreff: Re: [Wien] Qestion about DOS results<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:<br>
</div>
<div dir="ltr">:MMI001: in 1=-0.00322<br>
</div>
<div dir="ltr">:MMI002: in 2= 0.71935<br>
</div>
<div dir="ltr">:MMI003: in 3=-0.00020 NM<br>
</div>
<div dir="ltr">...<br>
</div>
<div dir="ltr">10.12.2018 10:43, Peter Blaha wrote:<br>
</div>
<div dir="ltr">> I don't know the details, but for me it seems very unlikely, that the<br>
</div>
<div dir="ltr">> calculations are ok with these moments .....<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Details are important.<br>
</div>
<div dir="ltr">Once I had a study with an idea of the magnetic moment dependence on the<br>
</div>
<div dir="ltr">environment. You can see result for a system with a ferromagnetic and a<br>
</div>
<div dir="ltr">nonmagnetic elements. Number 3 and 4 are NM, rest are FM:<br>
</div>
<div dir="ltr">:MMI001: in 1= 2.69759<br>
</div>
<div dir="ltr">:MMI002: in 2= 2.60331<br>
</div>
<div dir="ltr">:MMI003: in 3=-0.02591 NM<br>
</div>
<div dir="ltr">:MMI004: in 4=-0.01019 NM<br>
</div>
<div dir="ltr">:MMI005: in 5= 1.12279<br>
</div>
<div dir="ltr">:MMI006: in 6= 0.34180<br>
</div>
<div dir="ltr">:MMI007: in 7=-0.05635 <---!<br>
</div>
<div dir="ltr">:MMI008: in 8=-0.07717 <---!<br>
</div>
<div dir="ltr">The same structure and lattice parameter and another NM element:<br>
</div>
<div dir="ltr">:MMI001: in 1= 2.21855<br>
</div>
<div dir="ltr">:MMI002: in 2= 2.07591<br>
</div>
<div dir="ltr">:MMI003: in 3=-0.00358 NM<br>
</div>
<div dir="ltr">:MMI004: in 4= 0.00406 NM<br>
</div>
<div dir="ltr">:MMI005: in 5= 0.66093<br>
</div>
<div dir="ltr">:MMI006: in 6=-0.08633 <---!<br>
</div>
<div dir="ltr">:MMI007: in 7=-0.44927<br>
</div>
<div dir="ltr">:MMI008: in 8=-0.74394<br>
</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Best regards<br>
</div>
<div dir="ltr">Lyudmila Dobysheva<br>
</div>
<div dir="ltr">------------------<br>
</div>
<div dir="ltr">Physics-Techn.Institute,<br>
</div>
<div dir="ltr">Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.<br>
</div>
<div dir="ltr">426000 Izhevsk Kirov str. 132<br>
</div>
<div dir="ltr">Russia<br>
</div>
<div dir="ltr">---<br>
</div>
<div dir="ltr">Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)<br>
</div>
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</div>
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lyuka17@mail.ru</a> (office), <a href="mailto:lyuka17@gmail.com" id="m_3847521090673591918LPlnk914672" class="m_3847521090673591918OWAAutoLink" target="_blank" rel="noreferrer">
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</div>
<div dir="ltr">_______________________________________________<br>
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