[Wien] Fwd:

[Peter Blaha]

Aha, this request is new. Besides the spin moment, there can also be an 
orbital moment. Information about this and the directions of the moments 
can be obtained in    x lapwdm -so -up

However, lapwdm will always integrate over all states, so in case you 
want to get info about a single k-point and energy, you need to rerun 
always both, lapw2/lapwdm with an input such that only one particular 
state gets occupied (eventually with only one k-point and
-all emin emax   option.

On 11/22/2014 08:55 AM, huimei liu wrote:
> If so, how can I get the x and y compoent?
> 2014/11/22 3:22 AM于 "Peter Blaha" <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>写道：
>  >
>  > I guess, what you ant to know is the spin-up and dn contribution for a
>  > state (k-point + band-index) of a spin-polarized calculation including
>  > spin-orbit.
>  >
>  > You don't need to calculate anything, this info is readily available.
>  >
>  > x lapw2 -up -so -qtl
>  > x lapw2 -dn -so -qtl
>  >
>  > And consult the output2up/dn files. You can find the partial charges
>  > for spin-up and dn for each state, which are your <psi|s|psi>
> expectation values.
>  >
>  > Am 21.11.2014 14:04, schrieb huimei liu:
>  >>
>  >> Dear Wien2k designers and users,
>  >>           I want to calculate the spin direction of some special
> kpoints such as :Gamma (0 0 0). Since I already get the coeffeients
> like Alm Blm. Can I just perform
>  >> <*ψ*|σ|*ψ*> to evaluate the spin direction using Alm instead of both
> of Alm and Blm? Or can you tell me the difference between these two methods?
>  >>
>  >> If it is not OK to perfrom using Alm only, can anybody tell me how
> to read the radial wavefuction  u（r） case.radwf
>  >>           Thank you very much!
>  >>
>  >>
>  >>
>  >> _______________________________________________
>  >> Wien mailing list
>  >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>  >>
>  >
>  > --
>  > -----------------------------------------
>  > 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>
>  > -----------------------------------------
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------