[Wien] Regarding Rkmax choosing for molecular crystals

[Kondaiah Samudrala]

Dear all,

I am working with CHNO based molecular crystals. While calculating the band
gap for experimental crystal structure of  these compounds with RKmax value
of 4, 3.5  and 3 , i am facing the problem of SCF energies with warnings.
for e.g.

:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4788.48136894
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4788.11908771
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.61587456
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.55543634
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.43421659
:ENE  : *WARNING** TOTAL ENERGY IN Ry =        -4786.39892861

Finally, i checked with lower value of Rkmax with 2.5 and i got total
enegies with out  any warnings. I am requesting you all to explain the
proper choosing of Rkmax for different compounds and the lower value of
Rkmax with 2.5 is reliable or not.

with regards
S.Appalakondaiah
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