[Wien] Wien2Wannier with spin-orbit coupling

[Kyohn Ahn]

Dear Elias,

I'm really sorry for my late response,
and appreciate your fruitful report (about ifort+ATLAS).

My problem was solved:
It was just the problem of reading "lapw2 -c" in dayfile.
(and also I'm thankful for the discussion,
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019639.html)



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At present, my trouble is that "how to treat the real and imaginary part of
Wannier functions (FWs)".
(especially, in case of including spin-orbit coupling)

I think that either or both of the up and down WFs can (should?) be complex.
(For example, Fig. 4. in Comp. Phys. Commun. 181, 1888 (2010))

Q) Could anyone give me some comments for treating the real/imaginary of
WFs?
Par exemple,
[1] Do I need to touch up the source code to separate them in outputs?
[2] or I have to do special handle the basis WF orbits in w2win files?
[3] or they have already been separately in outputs? (in each xsf files)

If [3] is the right way, I have another question.
Q) There should be twelve xsf files for SrVO3 (incl SO): Does which file
have which part of real/imaginary?
case_1.xsfup ┐
case_2.xsfup ┤ⓐ
case_3.xsfup ┘
case_4.xsfup ┐
case_5.xsfup ┤ⓑ
case_6.xsfup ┘
case_1.xsfdn ┐
case_2.xsfdn ┤ⓒ
case_3.xsfdn ┘
case_4.xsfdn ┐
case_5.xsfdn ┤ⓓ
case_6.xsfdn ┘



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Here are my additional questions:
To reproduce the example of Sr2IrO4 in Comp. Phys. Commun. 181, 1888 (2010),
I tried to construct the WFs by eq. 14.

Q) Could you check whether the below information is right..?
===== .w2winup =====
BOTH
  73  74     # min band Nmin, max band Nmax
  3  2       # LJMAX max in exp(ibr) expansion, #Wannier functions
1         # d-xz + id-yz orbital, i.e., Y(2,1)
 2 2  1   1.00000000   0.00000000   # index of atom, L, M, coefficient
(complex)
2         # d-xy orbital, i.e., Y(2,-2) - Y(2,2)
 2 2 -2   0.00000000   0.70710677   # index of atom, L, M, coefficient
(complex)
 2 2  2   0.00000000  -0.70710677   # index of atom, L, M, coefficient
(complex)
=====.w2windn =====
BOTH
  73  74     # min band Nmin, max band Nmax
  3  2       # LJMAX max in exp(ibr) expansion, #Wannier functions
2         #d-xy orbital, i.e., Y(2,-2) - Y(2,2)
 2 2 -2   0.00000000   0.70710677   # index of atom, L, M, coefficient
(complex)
 2 2  2   0.00000000  -0.70710677   # index of atom, L, M, coefficient
(complex)
1         #d-xz - id-yz orbital, i.e., Y(2,-1)
 2 2 -1   1.00000000   0.00000000   # index of atom, L, M, coefficient
(complex)

If they are right, I will get the four xsf files.
case_1.xsfup.gz
case_2.xsfup.gz
case_1.xsfdn.gz
caxe_2.xsfdn.gz

Q) Does which file have which part of real/imaginary?



Thank you for giving me your time and consideration.

With best regards

Kyohn
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