[Wien] Ghost band error in anatase TiO2

[Laurence Marks]

Your structure is completely wrong -- the Ti-O distance is 1.41073
Angstroms! You probably made a mistake in the cif or positions (I have not
searched this, you can).

On Fri, Aug 28, 2020 at 11:02 AM shamik chakrabarti <
shamik15041981 at gmail.com> wrote:

> Dear Wien2k users,
>
>                           I am obtaining Ghost band error at the first
> cycle during running anatase TiO2 (struct file attached). I have changed
> the Rmt of Ti to a higher value than that obtained from the original struct
> file, however, still not able to eradicate the error.
>
> Looking forward to your suggestion in this regard.
>
> 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
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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