[Wien] initial projections for wien2wannier with spin orbital coupling

[Oleg Rubel]

The 'x' script should take care of the selection complex/real version for
you.

Oleg

On Friday, December 19, 2014, Zhu, Jianxin <jxzhu at lanl.gov> wrote:

> Hi Elias,
>
> For the spin-orbit coupling (but non spin-poalrized) case, we usual have
> the following for the charge self-consistency run
>
> x lapw1
> x lapwso
> x lapw2 -so -c
>
> In the wien2wannier90 user guide, I see there is an option of "-c" for
> w2w. In the above situation, should we use this option
>
> x w2w -c
> (It is equivalent to run w2wc case.def)?
> I tend to do so (by thinking the wave function can be complex)  but I am
> not sure.
>
>
> In the case without inversion symmetry, since I have
> x lapw1 -c
> x lapwso -c
> x lapw2 -so -c
> for the charge self-consistency, I do use
> x w2w -c  (after running x lapw1 -c, and x lapwso -c)
> for initial projection Amn.
>
>
> Thank you in advance for the explanation.
>
>
> Jianxin
>
>
> --
> #################################
> Jian-Xin Zhu, Ph.D
> Theoretical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, New Mexico 87545
> Phone: (505) 667 2363 (T-4);
> (505) 667 6602 (CINT)
> Fax: (505) 665 4063
> Email (main): jxzhu at lanl.gov <javascript:;>
> Email (backup): physjxzhu at gmail.com <javascript:;>
> URL: http://theory.lanl.gov
> #################################
>
>
>
>
>
> On 12/12/14 4:02 AM, "Elias Assmann" <elias.assmann at gmail.com
> <javascript:;>> wrote:
>
> >On 12/12/2014 07:34 AM, Zhu, Jianxin wrote:
> >> 1/ runsp_c_lapw –so  is one way for spin-orbit coupling but
> >> non-spin-polarized case.
> >
> >runsp_c does a *spin-polarized* calculation where up and dn are
> >*constrained* to be equal.
> >
> >> Elias has also suggested the following way after faking the spin
> >> polarized calculation --
> >> $ x w2w -so -up && x w2w -so -dn
> >> $ cp CASE.eig CASE.eigup
> >> $ cp CASE.eig CASE.eigdn
> >> $ x wannier90 -so
> >
> >I think you are referring to this message
> ><
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11327.ht
> >ml>.
> >  This is just due to a minor bug in the ‘wannier90’ wrapper script.
> >Anyway, it applies to non-SP SO cases, and so should not be relevant here.
> >
> >> 2/ For the initial projection, the following order may be more
> >> consistent with the Bloch wavefunction in the spin space (spinor).
> >
> >Let me note that the order of orbitals is completely up to your
> >preference (it will make no difference to the calculation).
> >
> >> From: 李志 <zhili at hfut.edu.cn <javascript:;> <mailto:zhili at hfut.edu.cn
> <javascript:;>>>
> >>     Firtsly, I do a spin polarization calculation with SOC, and zero
> >>     local magnetic moment, i.e. runsp_c_lapw -so
> >>
> >>     Then, preparew2w_dir wannier
> >>
> >>            init_w2w -up
> >>
> >>     However, 26 inital projections are requied, and we just 7+5+1=13
> >>     orbiatls basis.
> >
> >With SO, it is not possible to treat “up” and “dn” states separately.
> >You need to define 13*2=26 Wannier functions; Amn and Mmn will be
> >computed for the “up” and “dn” parts and then added, i.e.
> >
> >Amn = Amn(up) + Amn(dn)
> >Mmn = Mmn(up) + Mmn(dn)
> >
> >>     So, I should type into f,d,and s-orbitals two times,i.e.:
> >>
> >>     1:f
> >>
> >>     1:f
> >>
> >>     1:d
> >>
> >>     1:d
> >>
> >>     1:s
> >>
> >>     1:s
> >>
> >>     correct?
> >
> >That looks correct.  For brevity, I would write it as
> >
> >1:s,p
> >1:s,p
> >
> >
> >       Elias
> >_______________________________________________
> >Wien mailing list
> >Wien at zeus.theochem.tuwien.ac.at <javascript:;>
> >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 <javascript:;>
> 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
>


-- 
--
Oleg Rubel
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141219/4e2463e4/attachment.html>