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

[Peter Blaha]

Yes, of course, everything is multiplied by r.
And consequently the density (clmsum/val) contain a r**2 factor.

Am 27.04.2021 um 13:54 schrieb 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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-- 
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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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