<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1544540220262_18404"><span id="yui_3_16_0_ym19_1_1544540220262_18462">Dear Prof. Peter, Gerhard and Lyudmila</span></div><div id="yui_3_16_0_ym19_1_1544540220262_18461"><span><br></span></div><div id="yui_3_16_0_ym19_1_1544540220262_18460" dir="ltr"><span id="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="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544540220262_18914"><span id="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544540220262_18915"><span id="yui_3_16_0_ym19_1_1544540220262_18609">U<br id="yui_3_16_0_ym19_1_1544540220262_19051">Rn 3 <br id="yui_3_16_0_ym19_1_1544540220262_19052">5, 3,3.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19053">5, 3,0.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19054">6, 2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19055">6, 2,0.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19056">7,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19057">7,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19058">U<br id="yui_3_16_0_ym19_1_1544540220262_19059">Rn 3 <br id="yui_3_16_0_ym19_1_1544540220262_19060">5, 3,3.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19061">5, 3,0.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19062">6, 2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19063">6, 2,0.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19064">7,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19065">7,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19066">O<br id="yui_3_16_0_ym19_1_1544540220262_19067">He 3 <br id="yui_3_16_0_ym19_1_1544540220262_19068">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19069">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19070">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19071">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19072">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19073">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19074">O<br id="yui_3_16_0_ym19_1_1544540220262_19075">He 3 <br id="yui_3_16_0_ym19_1_1544540220262_19076">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19077">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19078">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19079">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19080">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19081">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19082">O<br id="yui_3_16_0_ym19_1_1544540220262_19083">He 3 <br id="yui_3_16_0_ym19_1_1544540220262_19084">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19085">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19086">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19087">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19088">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19089">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19090">O<br id="yui_3_16_0_ym19_1_1544540220262_19091">He 3 <br id="yui_3_16_0_ym19_1_1544540220262_19092">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19093">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19094">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19095">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19096">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19097">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19098">O<br id="yui_3_16_0_ym19_1_1544540220262_19099">He 3 <br id="yui_3_16_0_ym19_1_1544540220262_19100">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19101">2,-1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19102">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19103">2, 1,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19104">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19105">2,-2,1.0 N<br id="yui_3_16_0_ym19_1_1544540220262_19106">****<br id="yui_3_16_0_ym19_1_1544540220262_19107">**** END of input (instgen_lapw)<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544540220262_19117"><span id="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544540220262_19208"><span id="yui_3_16_0_ym19_1_1544540220262_18609">Please show me if this is wrong <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544540220262_19209"><span id="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544540220262_18609">Thank you</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544540220262_18609"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544540220262_18609">Shayam</span></div> <div class="qtdSeparateBR"><br><br></div><div class="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" <fecher@uni-mainz.de> wrote:<br></font></div> <br><br> <div class="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 ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Lyudmila Dobysheva [<a ymailto="mailto:lyuka17@mail.ru" href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a>]<br></div><div dir="ltr">Gesendet: Dienstag, 11. Dezember 2018 08:33<br></div><div dir="ltr">An: <a ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" href="mailto:wien@zeus.theochem.tuwien.ac.at">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><div dir="ltr">Skype: lyuka18 (office), lyuka17 (home)<br></div><div dir="ltr">E-mail: <a ymailto="mailto:lyuka17@mail.ru" href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a> (office), <a ymailto="mailto:lyuka17@gmail.com" href="mailto:lyuka17@gmail.com">lyuka17@gmail.com</a> (home)<br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Wien mailing list<br></div><div dir="ltr"><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></div><div dir="ltr"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div><div dir="ltr">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Wien mailing list<br></div><div dir="ltr"><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></div><div dir="ltr"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div><div dir="ltr">SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br></div><br><br></div> </div> </div> </div></div></body></html>