[Wien] Help required in analysis of BS

[Peter Blaha]

Either your struct file has a problem (wrong) or the generated k-mesh for the
bandstructure is wrong.
The case.struct file and k-mesh must be compatible with each other!

Am 01.01.2011 07:38, schrieb Subhra Kulshrestha:
> Respected Prof. Blaha and all WIEN2k users,
> I, Wish a happy new year to all of you.
> We have computed band structure (BS) of rare earth compound in B2 (bcc) phase under pressure. It shows that the values of p bands (below the fermi level and respresented by
> red, green and blue lines) have the same energy values at H and Gamma points. Does it signifies that the material does not have a bcc structure instead SC with two atoms in
> the basis ? If else, how to justify it ? Can two symmetry points have same energy values ?
> If so, should be repeat the calculation in SC phase ?
> Thanks and regards,
>
>
> Subhra Kulshrestha
> Senior Research Fellow(CSIR)
> Condensed Matter Theory Group
> School of Studies in Physics, Jiwaji University
> Gwalior 474011 (M.P.) INDIA
>
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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