Thanaphong Joe Phongpreecha

3 Questions 6 Answers 0 Followers

Questions related from Thanaphong Joe Phongpreecha

How do we see the force convergence in VASP for ionic relaxation?

If I set the EDIFFG to be, for example, -0.01, how do I see the change in force from each ionic step? I tried look up force in the OUTCAR file, but so far to no avail. Anybody know exactly the...

03 July 2016 2,860 12 View

In VASP, how do you implement Lifshitz− Zaremba−Kohn for vDW interactions?

Hi, I found some papers, ex. http://pubs.acs.org/doi/pdf/10.1021/jp309943k implementing a vDW developed by Lifshitz−Zaremba−Kohn in VASP. But I was unable to find a way to implement it myself,...

14 June 2016 506 2 View

In VASP, what is the difference between vdW-DF functional and IVDW?

I'm working on adsorption of a molecule, which vdW could play a crucial role. To incorporate vDW into the system VASP provides vDW correction estimates (IVDW), which include a whole range of...

14 June 2016 9,023 3 View