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

[Jorissen Kevin]

I don't have any personal experience with filtvec and cannot help you directly (except that NAT is the number of inequivalent atoms in case.struct in all wienprograms I've studied so far).
Are you aware of the manual in SRC_lapw7/DOC ?  I believe there is also an example in either SRC_lapw7 or SRC_filtvec.  Other than pointing you to these documents, I cannot help further.  I'm sorry.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Dariusz Chrobak [mailto:dchrobak at us.edu.pl] 
	Verzonden: di 6/29/2004 12:31 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] coefficients needed to express psi(n,k)
	
	

	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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	>       Wien at zeus.theochem.tuwien.ac.at
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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
	
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