[Wien] updated email for -SP+SO case

[Gavin Abo]

For my comments, see below.

> I got the point but I still have some doubts.
>
> My system is half metallic. For  -up it is metallic while for -dn 
> channel it is a semiconductor.
>
> So in case of semiconductor, the value of tetra in case.in2/c could be 
> same
> (TETRA    0.000      (GAUSS,ROOT,TEMP,TETRA,ALL eval)
> while for a metallic case, it should be
> TETRA    101.0      (GAUSS,ROOT,TEMP,TETRA,ALL eval).

This is for -sp without -so as you mention below, right?  If so, that is 
probably okay.  Or to be "safe", use the 101 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html 
].

> steps followd:
>
>
> runsp_lapw -p -ec 0.0001 -so  -cc 0.0001 -i 300 -NI
>
> x kgen -so :  increase k-points.
>
> Query: 1:  For optical properties (assuming that for -up state it is 
> metallic and for other it is semiconductor):
>
> #
> x_lapw lapw1 -p -up   (with TETRA   101.0)
> x_lapw lapw1 -p -dn    (with TETRA   0.000)
> x_lapw lapwso -up -p  (with TETRA   101.0)
> x_lapw lapw2 -p -fermi -up -so   (with TETRA   101.0)
> x_lapw lapw2 -p -fermi -dn -so   (with TETRA   0.000)
> x_lapw optic -so -up -p       (with TETRA   101.0)
> x_lapw optic -so -dn -p    (with TETRA   0.000)
> x_lapw joint -up -p          (with TETRA   101.0)
> x_lapw joint -dn -p        (with TETRA   0.000)
> addjoint_updn_lapw
> x_lapw kram
>
> Is the above steps are right?  I am in doubt as there is not lapwso 
> -dn used.

No, see next comment below.

> I got confused from the thread provided  Prof. Peter.
>
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html
>
> where he  suggested to follow:
>
> runsp -so         # spin-polarized + SO
> x optic -up -so
> x joint -up
> x kram -up    (n*o addjoint-updn*)
>
> provided that I use "joint.f" provided in above thread.
>
> As he also did not mention lapw1, lapwso, lapw2, etc.
>
> Please correct me in above steps.

Yes, I would use that provided "joint.f" with WIEN2k 17.1 and utilize 
those steps in that thread.  Select OPTIC from the menu in w2web, there 
you should see that the kgen, lapw1, and lapw2 steps are "optional" 
unless you are changing the k-mesh.  For changing the k-mesh, it looks 
like that would need [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html 
]:

x kgen -so
x lapw1 -up
x lapwso -up

For brevity, it seems that the lapw2 step was omitted in that post. So 
you could add it:

x lapw2 -fermi -up -so

> Next query is for band structure:
>
>
> Query: 2 For bands
>
> I followed below steps to calculate the dispersion curve:
>
>
> x_lapw lapw1 -band -p -up
> x_lapw lapw1 -band -p -dn
> x_lapw lapwso -p -up >>> I did not use lapwso -dn as it is not supported.

You don't use lapwso -dn, because lapwso mixes the spin up and dn 
together [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00607.html 
].

The -up switch on lapwso just tells the program it needs to run for a 
spin-polarized case [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html 
].

> x_lapw lapw2 -so -band -qtl -p -up
> x_lapw lapw2 -so -band -qtl -p -dn
> x_lapw spaghetti -so -p -up
> x_lapw spaghetti -so -p -dn
> (results are same when I use -c with lapw1, lapw2 and lapwso;   tested 
> as it used case.in2c file)

If you using the x script with a program such as lapw2 like above (i.e., 
the "x program" lines seen above), it is recommended not use the "-c" 
flag.  This is because WIEN2k will automatically detect what it should 
be and adds it internally if it is needed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16066.html 
].  It is able to this by checking if the case directory has the 
case.in1 and case.in2 files (non-complex) or a case.in1c and case.in2c 
files (complex).  So be careful not to create those files by hand 
yourself (unless you know what your doing), you should let the init_lapw 
script (or possibly other scripts) do that.

> The system is PbCrO3. For  -sp (without -so) case it is semiconductor 
> for -up state while metallic for -dn state.
>
> In case of -sp+-so (with above steps), it is metallic for both stated 
> (-up and -dn).
>
> Where have I mistaken?

I'm not an expert on half metallics with optic, so I could be wrong.  
However, it looks like you answered your own question.  For the -sp 
without -so, it looks like you can do the -up state for the 
semiconductor and -dn state for the metallic.  This you could do for the 
Imag(epsilon) as it can be plotted separately, but the Real(epsilon) 
would need to be combined [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16536.html 
].

For the -sp with -so, the spin orbit couples the spin up and dn 
together.  So it seems that you can only get a single mixed 
metallic-semiconductor case as you have mentioned above.

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