<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_1544391815962_11433"><span>Dear Prof. Peter</span></div><div id="yui_3_16_0_ym19_1_1544391815962_11430"><span><br></span></div><div id="yui_3_16_0_ym19_1_1544391815962_11348"><span id="yui_3_16_0_ym19_1_1544391815962_11375">Sorry for the unclear explanation about magnetic moment. I have two types of atoms (1,2 atoms are of type-1 and 3,4,5,6,7 are of type-2).</span></div><div id="yui_3_16_0_ym19_1_1544391815962_11488"><span id="yui_3_16_0_ym19_1_1544391815962_11375"><br></span></div><div id="yui_3_16_0_ym19_1_1544391815962_11489" dir="ltr"><span id="yui_3_16_0_ym19_1_1544391815962_11375">I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms. <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_11658"><span id="yui_3_16_0_ym19_1_1544391815962_11375"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_11659"><span id="yui_3_16_0_ym19_1_1544391815962_11375">at the end of the calculation I received the moment as given in the previous email. I want to note that there are multiplicity for the atoms 2, 4,6 and 7. So actual number of atoms in the system is 11 as below</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_11933"><span id="yui_3_16_0_ym19_1_1544391815962_11375"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_12093"><span id="yui_3_16_0_ym19_1_1544391815962_11375"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_11941"><span id="yui_3_16_0_ym19_1_1544391815962_11375">Atoms 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544391815962_12094"><span id="yui_3_16_0_ym19_1_1544391815962_11375">Thank you, I will follow the exercise example for DOS .</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544391815962_11375"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544391815962_11375">Shayam <br></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 Sunday, December 9, 2018 3:19 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Your sequence to calculate the DOS is completely wrong.<br clear="none"><br clear="none">See comments below.<br clear="none"><br clear="none">And your comments about the magnetic atoms are not consistent with the <br clear="none">results of the :MMI.<br clear="none"><br clear="none">It appears that atom 2 is magnetic, not atom 1 ??<br clear="none"><br clear="none">Did you apply U for atoms 2 ???<br clear="none"><br clear="none">Please try the NiO example from the workshop exercises to understand how <br clear="none">to run GGA+U calculations.<br clear="none"><br clear="none">Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:<br clear="none">> Dear developers and users<br clear="none">> <br clear="none">> I calculated the DOS for my system including spin polarization, hubbard <br clear="none">> U and SOC. I expected to have a difference between the spin-UP-DOS and <br clear="none">> spin-DN-DOS ( in literature they have a difference). But as in the <br clear="none">> attached picture I am getting both are almost the same. Can you please <br clear="none">> let me know whether I can accept this or not? My system is in FM <br clear="none">> conditions and have 7 atoms with two types. Type 1 is magnetic, I <br clear="none">> defined type1-atom1 > spin UP and type1-atom2> spin DN , during the <br clear="none">> initialization.<br clear="none">> <br clear="none">> Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.00001 -cc <br clear="none">> 0.0001" and completed without any error.<br clear="none">> <br clear="none">> Then for DOS, I followed the steps below and no errors it completed.<br clear="none">> <br clear="none">> x lapw1 -up -orb -p # remove -orb, you are double counting U<br clear="none">> x lapw1 -dn -orb -p # remove -orb<br clear="none">> x lapwso -up -p -orb<br clear="none">> x lapw2 -qtl -so -up -p<br clear="none">> #Edited int file<br clear="none">> x tetra -up -so <br clear="none">> x lapw1 -dn -orb -p # why would you run lapw1 again ??<br clear="none">> x lapw1 -up -orb -p # don't do it<div class="yqt7453515213" id="yqtfd95587"><br clear="none">> x lapw2 -qtl -so -dn -p<br clear="none">> #edit int<br clear="none">> x tetra -dn -so<br clear="none">> <br clear="none">> <br clear="none">> Thank you very much<br clear="none">> <br clear="none">> Shayam</div><br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" 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 clear="none">> <br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at/" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <br clear="none"><a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------" target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" 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><div class="yqt7453515213" id="yqtfd95829"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>