Non-collinear gamma only calculation

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ralf_tonner1
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Non-collinear gamma only calculation

#1 Post by ralf_tonner1 » Thu Nov 03, 2022 5:54 pm

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?

jonathan_lahnsteiner2
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Re: Non-collinear gamma only calculation

#2 Post by jonathan_lahnsteiner2 » Mon Nov 07, 2022 3:28 pm

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

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