[Wien] Error in 2nd iteration

[Laurence Marks]

I doubt that anyone can give you a sensible answer without more
information, for instance kmesh, RKMAX, sp or not, AFM or FM. which W2k
version, is it B3LYP GGA or hybrid?

Addendum. This looks like a slightly disordered spinel. Why P1, almost
certainly that is wrong.

On Sat, Mar 20, 2021 at 6:20 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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