<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>In order to add spin polarization (SP), one needs to use runsp_lapw instead of run_lapw. In order to add orbital polarization (OP), one can run LDA+U by adding -orb flag to the runsp_lapw for the magnetic systems or run_c_lapw for the nonmagnetic systems. To this end, one needs to include an appropriate input file for the LAPWDM program (case.indm) and another appropriate file for the ORB program (case.inorb).</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span>I suggest to read the users guide for more
detail.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span><br></span></div><div>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 4776<br>Fax No. :+98-0311-793 4800<br>E-mail :<a rel="nofollow" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank"
href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br> :<a rel="nofollow" target="_blank" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a><br> :<a rel="nofollow" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br> :<a rel="nofollow" target="_blank" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>Homepage :<a rel="nofollow" target="_blank" href="http://sci.ui.ac.ir/%7Esjalali">http://sci.ui.ac.ir/~sjalali</a><br>www :<a rel="nofollow" target="_blank"
href="http://www.ui.ac.ir/">http://www.ui.ac.ir</a><br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br><br></div> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Mohamed ouaissa <m.ouaissa@yahoo.fr><br> <b><span style="font-weight: bold;">To:</span></b> "Wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Friday, October 12, 2012 9:09 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Wien] magnetic with Wien2k<br> </font> </div> <br>
<div id="yiv2135345942"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div>Dear users of WIEN2k,</div><div>I have started using wien2k and it works fine in non magnetic case but i m interesting in magnetic case and i dont know what i should do, can someone help me please.<br></div><div>I want to do the calculation of spinpolarized with LSDA+U, i would appreciate if someone can help me telling me what i should do in some steps, like in the first step </div><div>what i should choose here: <br></div><div style="margin-bottom:0cm;">CREATE A NEW .inst FILE with PROPER
ATOMS</div>
<div style="margin-bottom:0cm;"> Eventually specify switches for
instgen_lapw (or press ENTER):
</div>
<div style="margin-bottom:0cm;"> -up (default) -dn -nm
(non-magnetic) -ask<br><br>How can i know if i m using LSDA or LSDA+U in this step or there is another step where i will know it:<br><div style="margin-bottom:0cm;">lstart (20:40:42) SELECT XCPOT:</div>
<div style="margin-bottom:0cm;"> recommended: 13: PBE-GGA
(Perdew-Burke-Ernzerhof 96)</div>
<div style="margin-bottom:0cm;"> 5: LSDA</div>
<div style="margin-bottom:0cm;"> 11: WC-GGA (Wu-Cohen
2006)</div>
<div style="margin-bottom:0cm;"> 19: PBEsol-GGA (Perdew
etal. 2008)<br><br>Thanks in advance for your response.<br>Mohamed Ouaissa<br><br><br></div><br><br></div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; background-color: transparent; font-style: normal; font-family: 'times new roman', 'new york', times, serif; "><br></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><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><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>