[Wien] error in lapw2

[Jorissen Kevin]

The problem : 
Wien has a dimension parameter limiting the size of the array of eigenstates.  In your case, it's so small that it doesn't allow all occupied states to be calculated.
The solution :
run siteconfig, go to dimension parameters, and change the parameter nume (I suppose it is 1000 now - increase it to at least the number of valence electrons in your system (this number is also in case.in2 on the second or third line), and preferably a little more.  I find that 2000 is a comfortable value).  Recompile modified programs and try again.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: shokoufe khosravi [mailto:shokoufe_khosravi at yahoo.com] 
	Verzonden: za 6/26/2004 3:39 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] error in lapw2
	
	
Dear all users

I have generated a supercell containing 27 unit cell .But my calculation stops,in the first iteration with this error in lapw2:

'FERMI' - EFERMI OUT OF ENERGY RANGE

'FERMI' - STOP IN EFI

'FERMI' - ENERGY OF LOWER BOUND : -3.64826 

'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 

'FERMI' - ENERGY OF UPPER BOUND : -0.80474 

'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :1000.00000 

'FERMI' - ADD 1000.00000 

'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.313 

'FERMI' - NOS ************************************************** 

I have increased EMAX in case.in1 file to 2.5 but the problem remains.

Any other comment appreciated.

Best regards. 

 

		 

	
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