[Wien] problem in lapw1

Pooja Rana pooja_fizix at ymail.com
Tue May 17 10:42:36 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 such error.

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

Many thanks 

with kind regards,

Pooja Rana 
Condensed Matter Theory Group 
School of Studies In Physics 
Jiwaji University, GWALIOR - 474011 (M.P.), INDIA
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