[Wien] Error while doing AFM calculation

[413119008 at nitt.edu]

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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