[Wien] cohesive energy LiBH4

[youcef bouhadda]

Dear users,
to calculate the total cohesive energy of the
 hydrid LiBh4. I have used the same Rmt, RKmax (=3.5)
and Gmax (=10.1) in the calculation of the total
energy of the free atoms(in big box as knowen)
B(Rmt=1.2),li(Rmt=1.1),H(Rmt=0.7)and the hydrid
LiBH4.I found that the  cohesive energy of LiBH4 is
about 3.45 ev/atom but when i changed the Gmax to 20
only for the hydrid LiBH4 (but Gmax for B,Li and H in
theire free atom state is inchangebale 10.1)i found
 3.24ev/atom which is in good agreement with a
 previous work (3.15 ev/atom). so to caculate the
cohesive energy of compounds is it correct to use a
differents values of Gmax? if not why?
thanks  



 
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