[Wien] muffin tin approximation

[Jorissen Kevin]

If I understand you correctly, just taking the 00 - component of a potential calculated up to lmax > 0 is not okay for you?  You really want to do the SCF calculation with an 'old fashioned' MT potential?
 
In this case, you might want to set 'V-NMT' in case.in1 to 0.  It is the third number on the second line of case.in1.  It's set to 4 by default.
I would not just change the LM list in case.in2.
 
Kevin.
 

	-----Original Message----- 
	From: 林 Lin [mailto:nilnish5 at yahoo.com.tw] 
	Sent: Wed 5/5/2004 6:51 PM 
	To: Wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: [Wien] muffin tin approximation
	
	

	Dear all
	 I would like to know how to use Wien2k to calculate
	muffin-tin potential self-consistently.
	 I need the spherical part of potentials inside the
	muffin-tin spheres as well as the first term of Vk
	(constant energy shift) in interstitial region. I
	tried to modify case.in2 such that only L=0 M=0 left.
	But this removed non-spherical part of charge density
	and all the fourier components of Vk were still there.
	
	
	Hsin
	
	
	
	
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