KSPACING_OPT

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
asrosen
Newbie
Newbie
Posts: 13
Joined: Wed Oct 18, 2023 4:51 pm

KSPACING_OPT

#1 Post by asrosen » Sun May 25, 2025 12:47 am

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.


henrique_miranda
Global Moderator
Global Moderator
Posts: 555
Joined: Mon Nov 04, 2019 12:41 pm
Contact:

Re: KSPACING_OPT

#2 Post by henrique_miranda » Mon May 26, 2025 7:41 am

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


Post Reply