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]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Disclaimer: *This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited.
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