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 gutow...@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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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