[Wien] muffin tin approximation

[Jorissen Kevin]

Hi Hsin,
 
for the description of the potential in the interstitial region, Wien will use an expansion in (symmetrical combinations of ) plane waves.  The cutoff for this PW basis is the parameter gmax in case.in2 (14 by default).
Of course you could theoretically set this to an incredibly small number so that you retain only the k=0 component.  Unfortunately this will cause wien to produce rubbish.  (you know, initialization tells you gmax has to be larger than some gmin, which is in turn linked to rkmax, ie the quality of the basis set used to diagonalize the hamiltonian).
 
I'm not 100% sure, but I think the only sensible thing you can do is calculate with a sensible gmax and take the 0 component.  Could anyone confirm that?
 
Kevin.
 
 

	-----Original Message----- 
	From: Hsin [mailto:nilnish5 at yahoo.com.tw] 
	Sent: Thu 5/6/2004 12:44 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: RE: [Wien] muffin tin approximation
	
	

	 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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