[Wien] Problem for convergence

[Sun Yiyang]

Oh, I think Zhong is conducting cohesive energy calculations.
So the Ni atom is putting in a large vacuum box (somewhat a "large" system) 
to get the total-energy for the isolated atom. I guess he's using only the Gamma point.
 
I'm new to WIEN2k, but I did encounter the same problem when I was using 
a pseudopotential package. I recall that, after adjusting some parameters that 
controll the charge density mixing, my calculation converged. There should be 
equivalent parameters in WIEN2k. A simple mixing scheme, such as linear mixing, 
may help on this system.
 
Sun Yiyang
Department of Physics
National Unviersity of Singapore

	-----Original Message----- 
	From: wien-admin at zeus.theochem.tuwien.ac.at on behalf of Torsten Andersen 
	Sent: Tue 2/17/2004 2:30 PM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: Re: [Wien] Problem for convergence
	
	

	Try with more k-points (e.g., 64) and a spin-polarized calculation with
	spin-orbit coupling. I don't know what you call a big system... Ni is
	simple fcc, as far as I know.
	
	Best regards,
	Torsten Andersen.
	
	zhgh at theory.issp.ac.cn wrote:
	> Dear Wien Users,
	>     Would you please solve this question ?
	>     I was running spin-polarized calculation to Ni (a=b=c=14.0 Ang).
	> But the big system had the difficulty of converging.The charge distance
	> was oscillatory.Could you tell me how to do if I was need to be adjusted
	> some parameters.
	>
	>      Thank you for your help,anyway.
	>
	> begards!
	>
	>
	
	--
	Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
	AG Hübner, Department of Physics, Kaiserslautern University, and
	Condensed Matter Theory Group, Department of Physics, Uppsala University
	Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/
	
	
	
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