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
<[email protected] <mailto:[email protected]>>
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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