[Wien] initial projections for wien2wannier with spin orbital coupling

[李志]

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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