[Wien] SCF failed!

[Jorissen Kevin]

It means lapw1 could not determine a good linearization energy for some basis function (see UG, section about lapw1).  You can find out which one in case.scf1.
As Torsten said, this could mean there's an error in your structure file.  It would be useful for you to send that file to the mailing list.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: my_peak at ywzc.net [mailto:my_peak at ywzc.net] 
	Verzonden: wo 3/17/2004 9:34 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] SCF failed!
	
	

	Dear everyone:
	         I'm computing a inorganic system(the number of inequivalent atoms is 14 and Z=4), The parameters set are that KMAX1=80,KMAX2=80,KMAX3=101,NATO=30,NDIF=90,NKPT=3000,
	NMAT=4000,NMATIT=4000,NUME=450,NUMEIT=450,NWAV=20000.
	But I have a trouble with the uplapw1.error, this error happens in the second SCF cycles running which says:
	          'SELECT'--no energy limits found for L=0.
	          'SELECT'--E-bottom -200.00   E-top  -200.00
	 It wil be very grateful If some can help me or give me  advice about it !
	Best regards!
	Your sincerely:DW LIU
	
	
	
	
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