[Wien] Error while doing AFM calculation

[Peter Blaha]

I cannot reproduce this.

Starting with a case.inst which is nonmagnetic for all atoms except for 
the AFM Yb, it converges (of course very slowly with the 4f electrons in 
standard PBE), but in WIEN2k_21 it is stable.

In any case, is this the experimentally observed AFM structure ???

Am 9/13/21 um 7:22 AM schrieb 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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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at