Non-collinear gamma only calculation
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ralf_tonner1
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- Joined: Mon Dec 21, 2020 2:19 pm
Non-collinear gamma only calculation
Recently, I was doing SOC calculation with a single k-point (gamma point). I was wondering if it makes sense to think of vasp non-collinear but gamma-only version (e.g. vasp_ncl_gam). Will there be any problem from a scientific point of view?
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jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
Re: Non-collinear gamma only calculation
Dear ralf_tonner1,
To our knowledge it is not possible to have a gamma only ncl version.
Or it is not easy to adapt our gamma version to a gamma ncl version.
The advantage of the gamma only version is that only real orbitals
are used, which is speeding up the simulations.
In the case of non-collinear calculations we are dealing
with spinors, which can not be represented by real arrays as it is done in the gamma only version.
All the best
Jonathan
To our knowledge it is not possible to have a gamma only ncl version.
Or it is not easy to adapt our gamma version to a gamma ncl version.
The advantage of the gamma only version is that only real orbitals
are used, which is speeding up the simulations.
In the case of non-collinear calculations we are dealing
with spinors, which can not be represented by real arrays as it is done in the gamma only version.
All the best
Jonathan