<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_20921"><span id="yui_3_16_0_ym19_1_1544359088818_20920">Dear Dr. Tran</span></div><div dir="ltr"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_20922"><span id="yui_3_16_0_ym19_1_1544359088818_20923">Here is what I have in end of the case.scf<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_20926"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_20957"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_20958"><span id="yui_3_16_0_ym19_1_1544359088818_20923">SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<br id="yui_3_16_0_ym19_1_1544359088818_20947">:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.25122<br id="yui_3_16_0_ym19_1_1544359088818_20948">:MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00322<br id="yui_3_16_0_ym19_1_1544359088818_20949">:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.71935<br id="yui_3_16_0_ym19_1_1544359088818_20950">:MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00020<br id="yui_3_16_0_ym19_1_1544359088818_20951">:MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.02600<br id="yui_3_16_0_ym19_1_1544359088818_20952">:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.02001<br id="yui_3_16_0_ym19_1_1544359088818_20953">:MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.00944<br id="yui_3_16_0_ym19_1_1544359088818_20954">:MMI007: MAGNETIC MOMENT IN SPHERE 7 = -0.01229<br id="yui_3_16_0_ym19_1_1544359088818_20955">:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 1.57103</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_21045"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_21102"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_21103"><span id="yui_3_16_0_ym19_1_1544359088818_20923">For 3,4,5,6,7 atoms I have given non-magnetic condition. For 1st and 2nd I selected spin-up. There are actually two type-2 atoms in the case. So this shows FM states.(if I am correct)<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_21249"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_21248"><span id="yui_3_16_0_ym19_1_1544359088818_20923"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544359088818_20923">Thank you</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 9:48 AM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">What is the magnetic state that you obtained at the end of<br clear="none">the calculation? Is it really FM? What are the values of<br clear="none">the magnetic moments (:MMI in case.scf)?<br clear="none"><br clear="none">On Sunday 2018-12-09 13:36, shaymlal dayananda wrote:<br clear="none"><br clear="none">>Date: Sun, 9 Dec 2018 13:36:09<br clear="none">>From: shaymlal dayananda <<a shape="rect" ymailto="mailto:kcsdayananda@yahoo.com" href="mailto:kcsdayananda@yahoo.com">kcsdayananda@yahoo.com</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<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">>To: A. Mailing List for WIEN2k Users <<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">>Subject: [Wien] Qestion about DOS results<div class="yqt1246863677" id="yqtfd40994"><br clear="none">><br clear="none">>Dear developers and users<br clear="none">><br clear="none">>I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same.<br clear="none">>Can you please let me know whether I can accept this or not? My system is in FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization.<br clear="none">><br clear="none">>Also next I ran "runsp_lapw -p -so -orb -dm -i 140 -ec 0.00001 -cc 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<br clear="none">>x lapw1 -dn -orb -p<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<br clear="none">>x lapw1 -up -orb -p<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<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">></div></div>_______________________________________________<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="yqt1246863677" id="yqtfd70994"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>