HSE calculation
Posted: Sun Sep 01, 2013 10:28 am
I notice "It is strongly recommended to perform standard DFT calculations first, and to start HF type calculations from a preconverged WAVECAR file." in VASP manual.
However, if the result of HSE directly self-consistent calculation is different from "start HF type calculations from a preconverged WAVECAR file.", which result is reliable?
By the way, whether to "perform standard DFT calculations first," is just to save time in calculation?
However, if the result of HSE directly self-consistent calculation is different from "start HF type calculations from a preconverged WAVECAR file.", which result is reliable?
By the way, whether to "perform standard DFT calculations first," is just to save time in calculation?