Hello,
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.
Best,
Xiaoming
GW calculations one k point at a time?
Moderators: Global Moderator, Moderator
-
wxiaom86
- Newbie
- Posts: 17
- Joined: Sun Jan 29, 2017 4:10 am
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: GW calculations one k point at a time?
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:
http://cms.mpi.univie.ac.at/wiki/index. ... rVO3_in_GW
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:
http://cms.mpi.univie.ac.at/wiki/index. ... rVO3_in_GW