[Wien] Semicore band ranges too large

[shamik chakrabarti]

I may solve the problem by setting the iqtlsave parameter to zero in
case.in2. But upto 8th structure I have obtained converged SCF  by setting
the iqtlsave to one. Is it proper to set it zero from the 9th structure
onwards?

On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                          I have tried to optimized a structure with option
> 7 in x optimize. It ran up to 8th structure well. However during running
> 9th structure it stops with an error; .
> " Semicore band ranges too large".
>
> I have attached the structure.
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


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