GW calculations one k point at a time?

Questions of type "How do I calculate xxx ?"
(Open discussion, limited support from the helpdesk.)

Moderators: Moderator, Global Moderator

GW calculations one k point at a time?

Postby wxiaom86 » Fri Jul 13, 2018 1:53 am


I am wondering if it is possible to separate the GW calculations to several parts with each handling one k point. After done the calculations k point by k point, the GW band energies can be collected on the full mesh. This could help once the job time is quite limited especially on typical supercomputers.

Posts: 16
Joined: Sun Jan 29, 2017 4:10 am

Re: GW calculations one k point at a time?

Postby admin » Mon Jul 23, 2018 9:37 am

Unfortunately, this is not possible.
Every GW calculation in VASP requires a k-point grid which, in addition to sampling points for the 1.BZ, includes also all possible q-vectors,
that is all possible difference vectors. This is the reason why one needs a Gamma-centered k-point grid for GW runs.

If you are interested in plotting the GW bandstructure we suggest using wannier interpolation as described in following tutorial: ... rVO3_in_GW
Posts: 2916
Joined: Tue Aug 03, 2004 8:18 am

Return to Physics questions

Who is online

Users browsing this forum: Google [Bot] and 2 guests