[Wien] core charge leakage

[Jorissen Kevin]

Hi Harry,
0.14 is really not good enough, you need to make that *at least* ten times smaller - preferably a hundred or more.
 
Your P RMT is only 0.9.  Its nearest neighbours have rmt 2.  This is clearly far from okay.  O has z=8 while P has z=15!!  Therefore, a smaller P than O would seem a little surprising.  Try to devide the 2.8 in a more sensible way, eg twice 1.4 for each - this should be okay for oxygen.
I understand you want to fill up as much space as possible, but your K rmt is 3.4 ...  That is really a huge difference compared to 0.9 or 2.0, so huge that it can compromise the accuracy of the calculation.  Reduce it substantially!  It'll mean more interstitial, that's right.
While one may (and usually must) use small spheres for H, 0.25 is VERY small.  Increase it!   (possible since you have decreased oxygen RMT; if oxygen is at 1.4, you can do 0.8 for H - actually, Peter recommends to use for H about half the RMT of its nn)
 
I think you would do well to read the FAQ Peter has put on the wien2k.at web page, and follow his guidelines.  
In its current state, your struct-file is bound to produce rubbish.
 
Good luck,
 
Kevin.
 
-----Original Message----- 
From: Harry John Gotsis [mailto:hgotsis at csun.edu] 
Sent: Wed 4/28/2004 9:05 PM 
To: wien at zeus.theochem.tuwien.ac.at 
Cc: 
Subject: [Wien] core charge leakage



	Dear wien users;
	
	In my calculation for the tetragonal phase
	of KDP I've got problems with core charge
	leakage in the MT-sphere of phosphorus. I
	tried a series of ECORE values and for
	ECORE= -9.2 Ry I managed to reduce the
	core charge outside RMT to 0.14 electrons
	(see attached file):
	
	 WARNING: 0.14039215559246498  CORE electrons leak out of MT-sphere !!!!
	
	Since my spheres for phosphorus and oxygen
	are almost touching (SUMS TO 2.87890 LT.
	NN-DIST= 2.87900), what else can I do in
	order to eliminate core charge leakage?
	
	Regards,
	
	Harry Gotsis 

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