[Wien] Reg:LDA+U

[Peter Blaha]

If you want a non-magnetic solution with LDA+U you still need a spin-polarized setup,
but then can use   runsp_c_lapw -orb to constrain the spin to zero.

Am 10.03.2013 06:29, schrieb Swetarekha Ram:
> Dear Users,
>
>       I am doing LDA+U calculation.
> I have done the spin-polarization calculation, by using the command runsp_lapw.
>
> After that I have edited the file case.indm and case.inorb for the LDA+U calculation.
> And by using the runsp_lapw -orb,
> I got the result fine.
> But I have a doubt that, is it necessary that each time we have to do the spin-polarization calculation before LDA+U ?
>
> OR
>
> Can we do the LDA+U calculation, after the run_lapw ?
>
> --
> Swetarekha Ram,
> Research Scholar,
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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