[Wien] Optimization of Gmax

[Jorissen Kevin]

Here's one comment : 
gmax is only the cutoff of the expansion of density and potential, not the cutoff of the basis set used for the solution of the S equation, and hence it's not a 'variational parameter', i.e., no formal reason to expect that higher gmax should always result in lower energy (on the contrary, for higher kmax (or rkmax), we should always get lower energy - if not, then your basis set has become overcomplete, as illustrated in Stefaan Cottenier's dft/lapw-manual).
I don't see immediately why changing the rmt should change the trend you see, but on the other hand, we know that changing rmt can change energies ...
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: shekoofe khosravizadeh [mailto:sh_khosravi2003 at yahoo.com] 
	Verzonden: do 3/11/2004 10:56 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Optimization of Gmax
	
	

	daer all user
	I am a new user of wien2k code .
	
	I want to study the structural and electronic
	properties of NaI . As the first step I need to
	optimize some parameters such as RMT and Gmax.Using
	RMT=2  for both Na and I (default), I calculated total
	energy versus Gmax . In this case the results seems
	quite reasonable ;the energy decreases to a
	convergence limit . But strangely enouph ,when I
	choose RMT larger than two for either of the two atoms
	the total energy increases (not decreases) with
	respect to increasing Gmax
	 Am I doing something wrong ?
	Any comment is approciated.                
	
	
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