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, 413119...@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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