[Wien] actual value of RKmax

[Javad Hashemifar]

> actual value, of course.

Thanks Kevin for the answer,
But the problem is that durnig the volume-optimization we are are comparing the
total energy of similar systems with different value of actual RKmax !!!
however the input value of RKmax is the same for different vilumes.

any other comments ??
bests.
Javad

>  
> Kevin.
>  
> 
> 	-----Oorspronkelijk bericht----- 
> 	Van: Javad Hashemifar [mailto:s_javad at yahoo.com] 
> 	Verzonden: do 4/8/2004 11:00 
> 	Aan: wien at zeus.theochem.tuwien.ac.at 
> 	CC: 
> 	Onderwerp: [Wien] actual value of RKmax
> 	
> 	
> 
> 	Dear Wien Users,
> 	I have a question about the meaning of "Actual RKmax"
> 	It is clear that the total energy of two similar systems can be compared if
> 	they were obtained using the same RKmax, however it is not clear that input
> 	value of RKmax (in case.in1) should be the same or the Actual value of RKmax
> 	(parameter :RKM in the scf file).
> 	Any comments will be appreciated.
> 	
> 	Best regards,
> 	Javad Hashemifar
> 	
> 	=====
> 
>
-------------------------------------------------------------------------------
> 	Javad Hashemifar                                      phone : ++49-30-8413
> 4804
> 	Permanent : Physics Department, Isfahan University of Technology, Isfahan,
> Iran
> 	Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin,
> Germany
> 	e-mails:  hashemi at fhi-berlin.mpg.de          &         
> hashemifar at ph.iut.ac.ir
> 
>
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