[Wien] How to use LDA+U?

[ahmad gharleghi]

Hi Dear User
I think you should use LSDA approximation for running LDA+U and after if you
read the user guide you could see
That you shoud find the existing file and then constract some
information ,depend on your compound.
and after that you should run the SCF.(+ lO).
Bye


On 6/1/06, zhylimin at sohu.com <zhylimin at sohu.com> wrote:
>
>  Dear Wien users & developers,
>
> I have recently done some calcuations on AlN doped with Er. LDA+U method
>
> is used to treate Er 4f electrons. Here are my operations step by step:
>
> 1. A directory named AlN is created;
>
> 2. input-files such as AlN.struct, AlN.inst, AlN.indm and AlN.inorb is
> created.
>
> 3. init_lapw (GGA, no add-inversion and spin-polarized are selected in
> this step);
>
> 4. [hust at icesword AlN]$ runsp_lapw -orb
>
> LAPW0 END
>
> LAPW1 END
>
> LAPW1 END
>
> LAPW2 END
>
> LAPW2 END
>
> after LAPW2, SCF terminated without LAPWDM and LCORE...etc steps. I do
> know if my operations
>
>  is correct. Could you tell me the detail steps on how to us LDA+U method?
>
>
>  Thank you for your helpl
>
>  Regards,
>
>  Zhang
>
> Appendix:some input-files:
>
> AlN.indm:
>
> ------------------------------------------
>
> -9. Emin cutoff energy
>
> 1 number of atoms for which density matrix is calcul! ated
>
> 2 1 3 index of 1st atom, number of L's, L1
>
> 0 0 r-index, (l,s)index
>
> -----------------------------------------
>
> AlN.inorb:
>
> -----------------------------------------
>
> 1 1 0 nmod, natorb, ipr
>
> BROYD 0.3 BROYD/PRATT, mixing
>
> 2 1 3 iatom nlorb, lorb
>
> 1 nsic 0..AFM, 1..SIC, 2..HFM
>
> 2.59 0.7 U J (Ry)
>
> ---------------------------------------
>
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