[Wien] How to use LDA+U?

[Stefaan Cottenier]

As you have no inversion, most likely you use the complex version (check
in case.dayfile whether a -c appears after lapw2). If so, then you need
case.indmc, not case.indm (just the name is different, the content is
identical).

Unrelated but perhaps useful: for a heavy atom as Er, consider adding
spin-orbit. In order to save time, you might put spin-orbit to zero for
al Al (possible in case.inso).

Stefaan


> 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
>
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