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.html>.
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 <zh...@hfut.edu.cn <mailto:zh...@hfut.edu.cn>>
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
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