[Wien] magnetic with Wien2k

[Saeid Jalali]

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
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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
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________________________________
 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







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