[Wien] initial projections for wien2wannier with spin orbital coupling

[Zhu, Jianxin]

Hi Zhi,

1/ runsp_c_lapw –so  is one way for spin-orbit coupling but non-spin-polarized case.

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

Have you tried with this alternative?
I believe the charge self-consistency calculation should be converged fast with this alternative way.

2/ For the initial projection, the following order may be more consistent with the Bloch wavefunction in the spin space (spinor).

1:f

1:d          !these three lines for up block

1:s


1:f

1:d    !these three lines for dn block

1:s

I am surprised you consider all orbitals only on Sm, should one also be bothered with S p-orbitals?

Cheers,

Jianxin



From: 李志 <zhili at hfut.edu.cn<mailto:zhili at hfut.edu.cn>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Thursday, December 11, 2014 9:32 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: [Wien] initial projections for wien2wannier with spin orbital coupling


Dear All,

I try to calculate the furface state of SmS with rock-salt structure by tight binding model calculation.

I use the wien2wannier(V1.0) and wannier90 to calculate the hopping parameter of seven f-orbitals and five d-orbitals, two s-orbiatsl.

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.

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?

Thank you very much for your help.

All the best,

Zhi Li



--

Zhi Li

Associate Profesor

School of Materials Science and Enginenring, Hefei University of Technology

TunXi Rd. 193, Hefei 230009, AnHui, China

Cellphone: 15715519289

http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89

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