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  • #52

Closed
Open
Created Sep 11, 2020 by Volker Blum@vblum

k_grid_density in control.in generator

FHI-aims now has the k_grid_density keyword, which allows to specify a particular k-point density and a corresponding even-spaced grid is generated automatically.

It would be good to use this functionality in the control generator, since mis-setting the k-grid is a common occurrence (especially with slabs).

If the unit cell of the associated structure is already known as part of the workflow then the corresponding even-spaced grid should also be shown in the control generator itself.

Can this be done? I'm also happy to talk (I know what it should look like and it may not be that difficult).

Best wishes Volker

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