[Wien] Wavefunction above Fermi energy and normalization

[Peter Blaha]

Of course all the wave functions are normalized. It comes automatically 
after solving the generalized eigenvalue problem in lapw1.
Without properly normalized wave functions, how should we calculate an 
electron density which yields the desired number of electrons ??

Why did you modify the code ?
It would be much simpler to set NE in case.in2 to a larger number ....

I don't know how you actually calculated the norm of a wave function, 
but due to the dual representation, it is not so straightforward.



On 12/04/2017 02:55 PM, Leandro Salemi wrote:
> Dear WIEN2K users and developers,
>
>
> I am currently playing with the wavefunctions in WIEN2K in order to
> compute material-dependent properties. I must then extract them !
>
>
> I managed to extract the relevant quantities (C_nk(G), the coefficents
> A_lm, B_lm, C_lm and the radial functions) in order to build the
> wavefunction. When I try to compute the norm of the wavefunction, I find
> that it is quite well normalized BUT only for states which are below the
> Fermi energy … For states above, discrepancies arise and I find numbers
> like 0.8 or 1.3 …
>
>
> To output the A_lm, B_lm of unoccupied states with "x lapw2 -alm", I
> modified slightly the l2main.F routine. The following has been done :
>
> IF(MODUS.EQ.'ALM ') then
>
> !LEANDRO INCLUDE EMPTY BANDS (START)
>
> NEMAX_SAVE=NEMAX
>
> NEMAX=NE
>
> !LEANDRO INCLUDE EMPTY BANDS (END)
>
> WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname
>
> write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax'
>
> endif
>
>
> where my modification is in between the “!LEANDRO …”. What I did it just
> saying that the NEMAX (which normally refers to the number of occupied
> bands) should go up to the highest computed state and thus, can go above
> the Fermi level.
>
>
> I was wondering that may be, the states are automatically normalized but
> only for those below the Fermi level. If this is the case, then I can
> compute the norm and divide by the sqrt. Am I right or am I missing
> something ? Since the wavefunction is the basic mathematical description
> of the material, extracting wrong quantities would be quite problematic ...
>
> I am of course taking into account the local orbitals in the process !
>
> Are the wavefunctions only normalized below E_F ? If yes, do you know in
> which part the normalization is done ?
>
>
> If anyone has experience with this topic or any suggestion, I would be
> please to hear ! I have already checked throughout the mailing list and
> the user guide ...
>
>
> Thank you,
>
>
> Leandro Salemi
>
>
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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