[QE-users] Appropriate wavefunction cutoff

[Hadibandhu Moharana]

Hello,
           I am trying to study a system consisting of Li,Cl and O. I am
using pseudopotentials of PAW(pbe) type for Li,Cl and O with suggest
minimum wavefunction cutoffs 78Ry, 36Ry and 47Ry respectively.
          From the literatures , it is clear that everyone is using cutoff
less than 50Ry, but I found that total energy is conserved for a cutoff of
80Ry from scf calculations.
           In this case, what cutoff should I use?


Thanks
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