[Wien] initial projections for wien2wannier with spin orbital coupling

[Zhu, Jianxin]

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
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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On 12/12/14 4:02 AM, "Elias Assmann" <elias.assmann at gmail.com> 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 <mailto:zhili at 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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