Cheng Zeng

6 Questions 17 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 5,608 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 1,704 3 View

How to build a multi-GPU cluster?

Hi, We have several isolated GPU units and plan to build a cluster and a queuing system. Does anyone have relevant experiences? Can you tell me the prerequisites of the soft and hard wares and...

20 December 2016 3,498 14 View

How to simulate the irradiation effect on nuclear materials such as zirconium, stainless steel and SiC?

Dear all, I know there is a software called SRIM, which can calculate the dose depth profile. Also, the pre-irradiation and post-irradiation properties can be compared and evaluated by many...

15 December 2016 8,555 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 7,578 4 View

Visualization interface for materials design

Hi, our team is currently exploring research opportunities regarding visualization tools for computational materials design of inorganic crystal structures. I am writing to ask what features...

01 January 1970 2,936 4 View