GW calculations one k point at a time?

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GW calculations one k point at a time?

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

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
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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:
http://cms.mpi.univie.ac.at/wiki/index. ... rVO3_in_GW
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