[Wien] problem with lapw1 during supercell calculations

Pooja Rana pooja_fizix at ymail.com
Sat May 21 09:44:40 CEST 2011


Respected Prof. Blaha and dear Wien2k users

I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
 'SELECT' - no energy limits found for L= 2                                    
 'SELECT' - E-bottom -200.00000   E-top -200.00000 

I have tried all corrections in related files and also checked the structure 
file, it is generated successfully  without any error. I have also done 
supercell calculations with zincblende structure, without any such type of  
error.

Please guide my by your suggestions , how to rectify the problem.

Many  thanks 

with kind regards,
 Pooja Rana 
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