[Wien] error in lapw2

[shokoufe khosravi]

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. 




 

 

		
---------------------------------
Do you Yahoo!?
Yahoo! Mail - 50x more storage than other providers!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040626/1f2b221e/attachment.html