[Wien] orbital moment and LDA+U

[Bin Shao]

Dear Peter Blaha,

Thank you for your reply.

If I want to do a calculation using LDA+U+SO to get HFF, how to set the
values of RINDEX and LSINDEX, thank you in advance.

On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Now I want to calculate the orbital moment of Fe atom and I have some
>> problems:
>>
> Yes, you need to include SO to get the orbital moment.
>
>
>
>> 1 Should I do the calculation with SOC if I want to calculate the orbital
>> moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
>> the runsp command.
>> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
>> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
>> the orbital moment?
>>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
>  3 In the notes about spin-orbit, I found "s-o non-scf" and how can I
>> achieve this?
>>
>
> runsp -orb -so -i 1
> --
> -----------------------------------------
> 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
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100615/c081cfd9/attachment.htm>