[Wien] orbital moment and LDA+U

[Peter Blaha]

AFTER the scf-cycle (runsp -orb -so) you change case.indmc as indicated 
in the UG and run
     x lapwdm -so -up
twice with the inputs for orbital and dipolar HFF.


Am 15.06.2010 03:08, schrieb 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 <mailto: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
>     <mailto:pblaha at theochem.tuwien.ac.at>
>     -----------------------------------------
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>
>
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria