how to add vacuum potential

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xinhuanwen · #1 Post by **xinhuanwen** » Thu May 15, 2008 5:18 pm

I am using vasp to caculate a isolate atom,and requiring other atoms don't affect the isolate atom.It also means other atoms don't have any affection with the isolate atom.

I have heard that adding vacuum potential can solve the problem,but how to add vacuum potential.

I am wondering to know how to solve the INCAR file,or can I get other script to solve my problem.if I need vtotav.f

thank!

xinhuanwen · #2 Post by **xinhuanwen** » Fri May 16, 2008 4:04 am

I also use VASP to caculate one dimension、or two dimension problem What can I do to solve my problem?
I am curious of any answer!!!
Thanks!

#3 Post by **admin** » Fri May 16, 2008 4:51 pm

I am sorry I don't understand your questions.
1) vasp uses 3D periodic boundary conditions by default. If there is no periodicity to be assumed along a certain direction, please choose 1 k-point in the respective direction of your k-mesh (KPOINTS file).
2) if you want to calculate non-interacting species, please increase the box size and the distance between the species that should not interact until you reach the non-interacting convergence limit (total energy remains constant although the distance is increased further)