[Wien] muffin tin approximation

[Hsin]

 Yes. a self-consistent 'old fashion' MT potential is
what I need. I hope the potential is a constant in the
interstitial region . What will wien2k do for
interstitial region if 'V-NMT' in case.in1 is 0?
Can we turn off the full potential?

 Thank you.

Hsin

 --- Jorissen Kevin <Kevin.Jorissen at ua.ac.be>
的訊息：> 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: &#65533;&#65533; 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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