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

[gutowska at agh.edu.pl]

Dear Professor Blaha,

thank you very much for your kind reply. That explains a lot to me.
I have one additional question:
case.radwf file contains radial wave functions, their energy derivatives 
and RLO.
I found, that radial functions are multiplied by r. My question is 
whether their derivatives and RLO are also multiplied by r?

Best regards,
Sylwia Gutowska



W dniu 14.04.2021 08:15, Peter Blaha napisał(a):
> 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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