[Wien] lapw2.error

[Jorissen Kevin]

First check that Emax (last line of case.in1) is high enough (do you get all valence eigenvalues in case.scf1 ?) and, if this is okay, try using a different integration method, gauss or temp with a small (but nonzero) broadening, instead of tetra in case.in2.
 
 
About the '***' in your case.output2 : I don't know where they came from.  Seems you have like 250 000 PW's, and you should be allowed to have 999 999.  Of course the number of PW's including the star members may be larger than 1 000 000 ; my guess is that this keeps wien from outputting the number correctly, but that this is not a real problem.  But I'm not sure.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: 翠玉 耿 [mailto:cygeng77 at yahoo.com.cn] 
	Verzonden: di 12/16/2003 8:46 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: RE: [Wien] lapw2.error
	
	


	翠玉 耿 <cygeng77 at yahoo.com.cn> wrote: 

		Dear Kevin.:
		       I have tried to increase Gmax in file.in2 (20), but that information still occur, Maybe I should increase NWAV or KMAX parameters in lapw2, but where do I find these parameters and how to do?
		Best regards
		
		

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