[QE-users] High-entropy oxides

[Connor Wilson]

Hi everyone,

I apologize if what follows is a neophytic question. I'm currently studying the vibrational properties of high-entropy oxides (HEOs). I've managed to relax a 64-atom supercell of HEO such that the force acting on each atom is less than 1E-6 Ry/au. My confusion regards the optimal choice of ecutwfc, kpoints, etc.

I understand I should perform convergence tests with respect to the parameters I'm interested in, and as I intend on studying the phonons, I should think this entails converging the forces, stresses, and lattice parameters.

Therefore: to choose the optimal ecutwfc (say), should I perform vc-relax calculations using ecutwfc=60,70,etc, and chose the value of ecutwfc which gives the best compromise between runtime and force, stress, lattice parameter, etc convergence? Would this be a reasonable way of conducting the convergence testing?

Thank you for your help,


Connor Wilson
MSc candidate in Condensed Matter Physics
Brock University
St. Catharines, ON, CAN, L2S 3A1
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220924/5692e221/attachment.html>