[Wien] Question about wave function and case.almblm file

[Peter Blaha]

Of course also the local orbitals depend on "k" via the phase factor 
e^(ik.tau), where tau is the position of the atom. Otherwise the wave 
functions from the local orbital would be identical for all k-ponts (and 
then of course also their energy (eigenvalue) would be the same, ...

They do not depend on "K", although they also have ONE plane wave 
e^(iKr) attached to them (You find the K when you activate the WFPRI in 
case.in1) in order to obey the local point symmetry.

I suggest you dig into either lapw2 or lapw7 to see how the wave 
functions are constructed (and used).

Am 13.04.2021 um 18:14 schrieb gutowska at agh.edu.pl:
> Dear Professor Blaha and users of Wien2k,
> 
> I am trying to get wave function from *.radwf and *.almblm files (in 
> order to calculate Hopfield parameter).  However, I have a problem with 
> local orbitals.
> 
> In User Guide there is an information that local orbitals are 
> k-independent, so I thought, that in order to get local orbital I should 
> multiply the corresponding basis functions from *radwf by A_lm, B_lm and 
> C_lm of freely chosen k-point from *almblm file.
> 
> However, in *.almblm file the A_lm coefficients of local orbital (8th 
> and 9th columns) seem to be k-dependent (they are different for 
> different k-points), e.g.
> 
>   K-POINT:  0.0208333333  0.0208333333  0.0208333333    83  13 1
>            1           1           5  jatom,nemin,nemax
>            1   ATOM
>            1  1.446759259259260E-004  NUM, weight
>    0   0   1  0.11018906E-01  0.00000000E+00   -0.34384483E-01 
> 0.00000000E+00   -0.99978407E+00  0.00000000E+00    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1  -1   2  0.10910331E-02 -0.10910331E-02   -0.28815122E-02 
> 0.28815122E-02   -0.16313988E-02  0.16313988E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1   0   3  0.00000000E+00 -0.15429538E-02    0.00000000E+00 
> 0.40750736E-02    0.00000000E+00  0.23071463E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1   1   4  0.10910331E-02  0.10910331E-02   -0.28815122E-02 
> -0.28815122E-02   -0.16313988E-02 -0.16313988E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
> ...
>   K-POINT:  0.0416666667  0.0416666667  0.0208333333    83  13 2
>            1           1           5  jatom,nemin,nemax
>            1   ATOM
>            1  4.340277777777782E-004  NUM, weight
>    0   0   1  0.10715529E-01  0.00000000E+00   -0.33458040E-01 
> 0.00000000E+00   -0.99972925E+00  0.00000000E+00    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1  -1   2  0.21642513E-02 -0.10795369E-02   -0.57119968E-02 
> 0.28476341E-02   -0.32356411E-02  0.16136986E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1   0   3  0.00000000E+00 -0.30607136E-02    0.00000000E+00 
> 0.80779833E-02    0.00000000E+00  0.45758876E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
>    1   1   4  0.21642513E-02  0.10795369E-02   -0.57119968E-02 
> -0.28476341E-02   -0.32356411E-02 -0.16136986E-02    0.00000000E+00 
> 0.00000000E+00    0.00000000E+00  0.00000000E+00
> 
> 
> How should I handle that?
> 
> I would appreciate any answer or hint.
> 
> Best regards,
> Sylwia Gutowska
> PhD student, AGH UST in Krakow, Poland
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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