[Wien] magnetic with Wien2k
Mohamed ouaissa
m.ouaissa at yahoo.fr
Fri Oct 12 19:39:08 CEST 2012
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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