[Wien] rare earth metal Tb

[Peter Blaha]

The fermi energies depend on the choice of the potential-zero and this could be different
for different codes.

However, an EF of 0.06 for Tb in its experimental structure is definitely wrong.

Maybe you have a wrong lattice parameter (ang vs bohr ???) or you lost the f electrons ??
during the scf cycle.

Am 02.06.2012 10:58, schrieb علاء عبد الحميد:
> Dear WIEN2K user and developer
> I'm trying to calculate the band structure, DOS and FS of ferromagnetic Tb but the results of the Fermi Energy is very small about 0.06 comparing to (0.46 from LCAO
> calculation).
> I followed the manual as it is written, I include the experiimental value of the lattice parameter.
> I did the same calculations for both Gd and Er, it shows agreement with the theoretical calculations using LCAO method.
> Please let me know, Is there any special inputs for ferromagnetic Tb? and what I have to do in this case?
> Alaa S Hamid
> Associate prof. Qassim University
> Saudi Arabia
>
>
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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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