[Wien] total energy converting

[Oleg Rubel]

WIEN2k is an all electron code, while VASP is a pseudopotential code.
Therefore it makes no sense to compare total energies directly.

Regards,
Oleg Rubel

===========================
Dr. Oleg Rubel
Semiconductor Physics Group
and Material Science Center
Department of Physics
Philipps University Marburg
Renthof 5, D-35032 Marburg, Germany
Tel.: +49-(0)6421-2825726
      +49-(0)6421-2824241
Fax.: +49-(0)6421-2828935
      +49-(0)6421-2827076
E-mail: Oleg.Rubel at physik.uni-marburg.de
Homepage: http://www.staff.uni-marburg.de/~rubel/

On Sun, 10 Sep 2006, youcef bouhadda wrote:

> thank you for your replay
> in my last message i have send you a wrong value of
> energy with volume optimization, the right i have
> found the total energy: -277.826321 Ry (LiBH4 (pnma)),
> i still in confuse because in the work of Vajeeston
> and al(J.Alloys Compounds387(2005)97-104)using VASP
> they found another values, also Kang et al(Appl.
> Phys.Lett 87 (2005) they found -333.816 evper formula
> unit. i thank that i have a problem in converting the
> total energy from Ry to ev per formula unit.  Please
> show me how i can
> convert this energy to ev per formula unit.
> thank you again
> PS:you can find here the ploting of volum
> optimiszation. for the details ( lattice structure,
> enrgy parametre of calculation it will in my previews message
>
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