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KSPACING_OPT
Posted: Sun May 25, 2025 12:47 am
by asrosen
With KPOINTS_OPT, it is possible to have VASP automatically run a two-step SCF --> NSCF calculation. However, if I want the SCF calculation to use KSPACING rather than a KPOINTS file, it does not seem like there is a way to do so. Am I correct? If I am, the consider this a feature request for a parameter KSPACING_OPT that is treated similarly as KPOINTS_OPT.
Re: KSPACING_OPT
Posted: Mon May 26, 2025 7:41 am
by henrique_miranda
Indeed this is currently not possible.
But it is a good suggestion and is fairly straightforward to implement.
I will try to work on it for a future release.
PS: if you would really like to have this feature it in the meantime and don't mind using a workaround, you can use the Automatic mode in KPOINTS_OPT:
wiki/index.php/KPOINTS#Automatic_k-point_mesh
Note that R_k is related to KSPACING but not the same:
wiki/index.php/KSPACING