Cheng Zeng

3 Questions 5 Answers 0 Followers

Questions related from Cheng Zeng

How to find the transition states for the dissociation of water on a metal surface?

Dear all, I tried to figure out the decomposition barrier of a water molecule on a metal surface. I already got the initial and final states. I used the NEB method, but the problem is that the...

19 April 2017 5,527 5 View

How to verify the result of a magnetic moment calculation?

I added spin polarization for calculation of transition metal (TM) slab, and set an initial magnetic moment. but I have some questions about this： 1. How can I verify the magnetic moment of each...

05 January 2017 1,617 3 View

How to calculate the formation energy of a charged defect ?

Dear all, I read in some references that in order to include a charged defect in VASP calculation, we need to add electrons (holes) into the defect cell until the additional charge relax into...

07 December 2016 7,458 4 View