[Wien] Cu(111) Surface State

[Jorissen Kevin]

Is 0.01 charge convergence the best you can do?  I know you have very large systems, but it doesn't strike me as perfect convergence.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Chiung-Yuan Lin [mailto:cylin at buphy.bu.edu] 
	Verzonden: di 3/9/2004 6:31 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] Cu(111) Surface State
	
	

	Dear all,
	  I was doing slab calculation for Cu(111). From experiments, there is
	a surface state 0.39eV below the Fermi energy. I did 5-layer, 7-layer,
	and 21-layer slabs (with 4, 8, and 8 layers of vaccum respectively).
	The calculated surface states are 0.3, 0.44, and 0.54 eV respectively.
	The charge convergence criterions are 0.01, 0.01, and 0.005 respectively.
	All 3 cases are calculated using the potential option PBE96. I am
	wondering if those calculated energies are the best Wien2k can do.
	  A previous question was discussed between Stolbov and Prof Blaha
	(in the "new digest", 2003 December, "Plotting surface potential").
	From that It seems PBE96 is OK for Cu(111) surface potential.
	  On the other hand, on Phys Phys. Rev. B 195110-4 (2001) it says that
	wien97 cannot yield the asymptotic image potential so that the Cu(111)
	surface state turns out to be incorrect.
	  I am thinking if the suggestion of the above PRB paper applies to my
	case. Or, the image-potential problem has been fixed in Wien2k, the
	surface-state energies I calculated are off the experiment due to other
	technical problems.
	  I appreciate very much if anyone can give me suggestions.
	
	Chiung-Yuan
	
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