Yi Wang

2 Questions 4 Answers 0 Followers

Questions related from Yi Wang

Are the forces calculated by VASP corrected on DFT+U and SOC?

Concerning the calculation of forces in the DFT code VASP, do we have contributions on forces from DFT+U and spin-orbit coupling? If yes, in which source file the contributions were...

06 January 2023 2,876 2 View

Phonon DOS from velocity auto-correlation function, the effect of FFT window?

Dear all, What is the correct FFT window to be used to obtain phonon DOS from velocity auto-correlation function? I have conducted MD simulations of bcc-Fe and get the VACF data. Using a...

08 October 2019 4,988 2 View