Re: [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)



==



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 ┘



==



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.   0.   # index of atom, L, M, coefficient
(complex)
2 # d-xy orbital, i.e., Y(2,-2) - Y(2,2)
 2 2 -2   0.   0.70710677   # index of atom, L, M, coefficient
(complex)
 2 2  2   0.  -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.   0.70710677   # index of atom, L, M, coefficient
(complex)
 2 2  2   0.  -0.70710677   # index of atom, L, M, coefficient
(complex)
1 #d-xz - id-yz orbital, i.e., Y(2,-1)
 2 2 -1   1.   0.   # 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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Re: [Wien] Wien2Wannier with spin-orbit coupling

[Elias Assmann]

Dear Kyohn,

I finally got a chance to look into your problem, and I can reproduce 
the behavior you describe. Without SO everything worked fine.  With SO, 
the projection clearly went awry: The spreads were too large (~16 Ų vs 
~4 Ų in the non-SO case), the centers were off, and the Wannier 
bandstructure was bad also.  Is that what you saw?


I then tried the example on a different machine, because I had a 
different Wien2k version there -- I thought maybe something about SO had 
changed and broken the w2w procedure.  There, I really did get good 
results, but it turns out that the key difference was the compiler and 
LAPACK library used for wannier90.


The problem happened when I used ‘ifort’ together with the ATLAS 
library.  I tried various combinations of ifort/gfortran and 
MKL/ATLAS/netlib, but only ifort+ATLAS seems to have this problem.


Can you please try if a similar strategy works in your case?


Elias
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[Wien] Wien2Wannier with spin-orbit coupling

[Kyohn Ahn]

Dear WIEN2k users,

Can I ask you some questions about Wien2Wannier calculation with spin-orbit
coupling (SO)?

I have checked the examples in /w2w_install_dir/templates/, then I found
that
the Wannier function plots for spin-polarized case (testcase2) and
spin-polarized with SO case (testcase3) are quite different.

There are two questions I have:

1. The meaning of SO in Wannier function plots:
The SO effects are not essential to SrVO3 in examples.
However, the two plots (testcase2 and testcase3) look very different.
So I wonder how SO effects make the differences.

2. The meaning of up/down in spin-polarized with SO case:
The data of spin-up and down should be mixed during w2w calculations,
but the xsf files are written respectively for up and down.

So I think that in spin-polarized with SO case (testcase3), for example
SrVO3_1.xsfup.gz is for real-part and SrVO3_1.xsfdn.gz is for imaginary
part ...
Is this true?

Thank you for reading this mail.
Any response in this regard will be very helpful for me.

With best regards

Kyohn
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