[Wien] Ghost band error

[shamik chakrabarti]

Dear Wien2k users,

                   It seems that I have been able to solve the problem by
increasing Rmt of Si. If the problem still persists I would report the same.
with regards,

On Sat, 25 Jun 2022 at 15:59, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                          I have got Ghost band error in SCF for the
> attached structure file while running volume optimization. I have tried
> with initial configuration for non-magnetic setup for all the atoms during
> instgen_lapw, however, got the same result after the 5th iteration. In
> case.scf2up the following lines can be found;
>
> .:WARN : QTL-B value eq.  99.50 in Band of energy  -1.29871  ATOM=    2
>  L=  1
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> It implies the Ghost band arises due to Si -s orbital. I am attaching the
> struct file herewith this email.
>
> 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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