[Wien] Error in 2nd iteration

[Peter Blaha]

I checked the files you sent in the large emails.

This is NOT a B3LYB calculation  (I was curious anyway because of the 
large cell)

The scf1up file shows;

LDA+U potential       added for atom type  9 L=  2 spin up
and all other TM atoms.

So what are you really doing ??

Did you run a normal GGA calculation first ??


Am 20.03.2021 um 12:20 schrieb 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: peter.blaha at tuwien.ac.at
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