[Wien] coefficients needed to express psi(n,k)

[Dariusz Chrobak]

Użytkownik Jorissen Kevin napisał:

>Those coefficients for *all* eigenfunctions are contained in the case.vector-files.
>If you want just one particular eigenstate, use the program lapw7 (see UG, I don't think it's in w2web) to extract it.
> 
>Kevin.
> 
>
>	-----Oorspronkelijk bericht----- 
>	Van: Dariusz Chrobak [mailto:dchrobak at us.edu.pl] 
>	Verzonden: vr 6/25/2004 5:07 
>	Aan: wien at zeus.theochem.tuwien.ac.at 
>	CC: 
>	Onderwerp: [Wien] coefficients needed to express psi(n,k)
>	
>	
>
>	Dear Wien users,
>	Does  Wien generate file containing values of the coefficients needed to
>	express eigenfunction psi(n,k) in a basis set of the LAPW functions?
>	
>	Dariusz Chrobak
>	
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Dear Wien users,
I read main.frc file from SRC_filtvec directory in order to know how the 
coefficiets are stored in the case.vector file.
I found the following variables:

NAT    (number of ineuivalent atoms?)

E(J)
E0         (augmentation energies ?)

SX
SY
SZ
KNAME
NV
NE
WEIGHT

KV(1,I)
KV(2,I)
KV(3,I)   (k-vector)
NV

Z(J)      (coefficients to express psi(n,k)?)

and I am not sure what mean these variables.
If you can help me please reply.

Best regards
Dariusz Chrobak