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
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