[Wien] Error while doing AFM calculation

[Gavin Abo]

In your "NaYbO2 (2).struct" file, I see:

ATOM  -2: X=0.33333000 Y=0.33333000 Z=0.33333000

ATOM -15: X=0.66667000 Y=0.66667000 Z=0.66667000

Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it 
could lead to ghostbands like that seen the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08071.html


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016439.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00030.html


On 9/12/2021 11:22 PM, 413119008 at nitt.edu wrote:
>
> Respected sir,
>
>
>                   I have a R-3m compound.While making super cell its 
> symmetry is lowered to P1.So while initialising the X symmetry it 
> shows some warning that the sgroup is hexagonal and you have to change 
> it to the appropriate s group.If i neglect this and run SCF cycle 
> whether it shows any error.I request you  kindly to look into this. I 
> have also attached the struct file with this.I extended the super cell 
> in x direction(2:1:1).When i run AFM calculation i am getting 
> ghostband error.
>
>
> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message 
> in uplapw2.error
> When i checked the Scf files it shows to change the energy values for 
> an atom with a particular L.When i try this then the error shift to 
> other atom.So is this a problem due to my structure file.How can i 
> resolve this error?
>
> with regards
>
> Narayanan Namboodiri P