[Wien] Coefficients in SOC calculations

[Peter Blaha]

Hi,

No, the vect-arrays in lapwso are the coefficients in the basis of the 
scalar-relativistic orbitals. That's probably not what you want.

 From lapwso.def you can see that the unit 42 (41) are the 
case..vectorso files. They are written in

kptout.F

Check for unformatted writes to "ms" or "mfile"  like:

            write(mfile)(kt(1,i),kt(2,i),kt(3,i),i=1,nv(is)+nnrlo) 
(K-vectors)
or
             write(ms)j,en(j)      (eigenvalues)
or
             write(ms)(vt(i),i=1,nv(isi)+nnrlo)       rearranged 
coefficients in APW basis

There is a commented formatted write, but please use a different number 
(not just mr+10), because this is already used)

On 11/13/2013 06:21 PM, Kyohn Ahn wrote:
> Dear WIEN2k users,
>
> I hope to obtain the coefficients for eigenvectors in case of including
> spin-orbit coupling,
> and have read below comments.
> # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html
> # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html
>
> In LAPW1, I checked that
> Z(NV,NE) (or ZLOCAL) in wfpnt.F has the informations
> and will be printed out like below. (with the option WFPRI)
>
>     RECIPROCAL LATTICE VECTORS
>
>                      1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY
> 5.ENERGY   6.ENERGY ...
>    -2   0   0
>                     0.275695   0.258192   0.000000   0.102118  -0.499471
>   -0.566221 ...
>     0   0   0
>                     0.275695  -0.258192   0.000000   0.102118  -0.499471
>    0.566221 ...
>    -1  -1  -1
>                     0.259429   0.000000   0.239793  -0.156834   0.421004
>    0.000000 ...
>    -1  -1   1
>                     0.259429   0.000000  -0.239793  -0.156834   0.421004
>    0.000000 ...
>
> i.e.,
> Z(1,1) Z(1,2) Z(1,3) Z(1,4) ...
> Z(2,1) Z(2,2) Z(2,3) Z(2,4) ...
> Z(3,1) Z(3,2) Z(3,3) Z(3,4) ...
> ...
>
>
>
> Q) I found the array "vect(@,#,spin)" in LAPWSO, and expect it replaces
> the role of Z.
> So I think that to get the coefficients, one should print it like
> vect(1,1,1) vect(1,2,1) vect(1,3,1) vect(1,4,1) ...
> vect(2,1,1) vect(2,2,1) vect(2,3,1) vect(2,4,1) ...
> vect(3,1,1) vect(3,2,1) vect(3,3,1) vect(3,4,1) ...
> ...
> Is the process OK..?
> If not, is there any extra treatment for vect..?
>
>
>
> Thank you for reading this mail.
> Any comment will be very helpful for me.
>
> Have a nice day!
>
> Kyohn
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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