[Wien] Ghost band error

[Laurence Marks]

Did you distort the cell, or is this in the first iteration of the cubic
cell you attached.

To look at tetragonal distortions you should probably first switch to the
tetragonal cell (make for instance c different, e.g. 10.862701) and accept
the change to the cell  in init_lapw (I get I4/mmm).

On Thu, Oct 13, 2016 at 9:28 AM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

> Dear wien2k users,
>
>                          We are trying to simulate tetragonal distortion
> by doing c/a optimization of a cubic cell. But it shows ghost band error in
> the first cycle itself. What could be the remedy?
>
>  I am attaching the struct file here with this mail.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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