[Wien] Error while doing AFM calculation

[Laurence Marks]

Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Mon, Sep 13, 2021, 00:23 <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
>
>
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