[Wien] Wavefunction above Fermi energy and normalization

[Leandro Salemi]

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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