[Wien] Error in 2nd iteration

[shamik chakrabarti]

Dear Wien2k users,

I am running a simulation on a compound (str file attached) with B3LYP. It
shows error (as given below) at the 2nd cycle of the iteration
'SELECT' - no energy limits found for atom  10  L= 0

 'SELECT' - E-bottom   -1.47145   E-top -200.00000

I am attaching the struct file herewith this mail.

Looking forward to your reply.

with regards
--



-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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