[Wien] total energy converting

youcef bouhadda bouhadda at yahoo.com
Sun Sep 10 14:21:03 CEST 2006


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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