Messages

1

Scripts, Tutorials and Applications / Re: how to calculate Na diffusion coefficient in Si bulk

« on: December 21, 2015, 09:16 »

I am very thankful for your reply. I am now practicing the KMC/MD simulations for trajectory save. and meanwhile studying the links you provided. Just in case,could you please tell me how to save the trajactory (.nc) file to vasp DATACAR file? or other formats to see the details of positions during the diffusion?

2

Scripts, Tutorials and Applications / Re: how to calculate Na diffusion coefficient in Si bulk

« on: December 20, 2015, 02:10 »

Actually i can see a tutorial that tells how to calculate the barrier that barrier is required for diffusion calculations. Here is the problem that i do not know how to do that. I have seen some papers who use some kind of mean square displacement (r) and simulation time (t) etc. I can share these text or papers.
please do guide me details if anyone knows.

3

Scripts, Tutorials and Applications / how to calculate Na diffusion coefficient in Si bulk

« on: December 18, 2015, 15:01 »

I am very new user to ATK and especially beginner to DFT studies. Could anyone please suggest me tutorial or example to calculate the diffusion coefficient for a case when Na ion diffuses into Sn bulk crystal structure? I have heard about NEB method and MD simulation but not know how to do that. Any response will be appreciated.