[QE-users] Appropriate wavefunction cutoff

[SOUMYAKANTA PANDA]

Dear Hadibandhu Moharana
First try to converge the ground state energy by relaxing your system by
varying the cutoff energy. Then you can easily find your required cutoff
energy.

Best Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar


On Thu, Feb 11, 2021 at 9:45 AM Hadibandhu Moharana <
moharanahadibandhu5 at gmail.com> wrote:

> 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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