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).
I suggest to read the users guide for more detail. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ ________________________________ From: Mohamed ouaissa <m.ouaissa at yahoo.fr> To: "Wien at zeus.theochem.tuwien.ac.at" <Wien at zeus.theochem.tuwien.ac.at> Sent: Friday, October 12, 2012 9:09 PM Subject: [Wien] magnetic with Wien2k Dear users of WIEN2k, 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. 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? what i should choose here: CREATE A NEW .inst FILE with PROPER ATOMS Eventually specify switches for instgen_lapw (or press ENTER): -up (default) -dn -nm (non-magnetic) -ask 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: lstart (20:40:42) SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) Thanks in advance for your response. Mohamed Ouaissa _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121013/e17da21d/attachment.htm>