[Wien] total energy converting
youcef bouhadda
bouhadda at yahoo.com
Tue Sep 12 12:05:01 CEST 2006
dear Oleg Rubel,
thank you ver much. well i now the deference between
VASP and wien2k, but i give you here the total energy
of LiBH4:
1*-277.8168 Ry per unit cell (our calculation with
Wien)
2*about 24 (ev/f.u) (Vajeeston et al with Vasp)
3*-333.816 ev performula unit (Kang et al(Appl.
Phys.Lett 87 (2005) usin pw91method).
my questions is if i a have a good result ?
yours
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