[QE-users] Appropriate wavefunction cutoff

[Nicola Marzari]

Also, find your pseudos here and get a reliable estimate:
https://www.materialscloud.org/discover/sssp/


                 nicola


On 11/02/2021 10:34, SOUMYAKANTA PANDA via users wrote:
> 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 <mailto: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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