K points outside the Irreducible Brillouin Zones

Message

jyli · #1 Post by **jyli** » Thu Nov 07, 2013 12:41 am

I want to get the energy of every k point that had been set up in the Monkhorst pack. For example:

Monkhorst-Pack
12 12 12
0 0 0

But instead of information at each k point, VASP just gave me the energies on the k points which are in the IBZ.

So what about other k points in this grid? Is there any way that I can get the energy information of all the k points in the mesh system?

maartendft · #2 Post by **maartendft** » Thu Nov 07, 2013 1:08 am

Set ISYM=0 to cover the whole BZ (takes more memory) or apply symmetry operations to the points in the IBZ to map them into points that span the whole BZ.

jyli · #3 Post by **jyli** » Thu Nov 07, 2013 3:17 am

[quote="0 to cover the whole BZ (takes more memory) or apply symmetry operations to the points in the IBZ to map them into points that span the whole BZ.[/quote"]

Thanks for your reply.

However, I tried ISYM=0 with

Monkhorst pack
4 4 4
0 0 0

and got 32 k points instead of 4*4*4=64 k points.

I would rather not build the symmetry myself since there are too many k points I want to obtain.

jyli · #4 Post by **jyli** » Thu Nov 07, 2013 6:29 am

[quote="maartendft"]Set ISYM=0 to cover the whole BZ (takes more memory) or apply symmetry operations to the points in the IBZ to map them into points that span the whole BZ.[/quote]

NVM. I used ISYM = -1 so that the symmetry was completely switched off and then all the k points were generated successfully!

Thanks for your help!