Thanaphong Joe Phongpreecha

5 Questions 9 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 2,900 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 544 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 9,075 3 View

Why do we passivate catalysts after reduction?

Why do we need to passivate catalyst after reduction? Can I just transfer my catalyst to the reaction ( transfer is done in O2-free atmosphere)? Thank you.

29 August 2015 9,146 4 View

Does anyone have reliable resources on practical aspect of catalyst preparation?

Does anyone have reliable resources on practical aspects of catalyst preparation, especially activation step in H2. Some questions I have is, is it safe to reduce catalyst in pure H2 gas?...

25 July 2015 2,138 9 View