Dipole Moment in non-cubic supercells

To share experience including discussions about scientific questions.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
parvathy_p
Newbie
Newbie
Posts: 1
Joined: Sat May 24, 2025 7:24 am

Dipole Moment in non-cubic supercells

#1 Post by parvathy_p » Mon May 26, 2025 6:34 am

I was working on the adsorption of a charged monomer (stabilized using LDIPOL (dipole moment) and NELECT tags) on an MXene slab. The MXene has a hexagonal unit cell and when I created a monolayer of the substance and tried doing adsorption, it didn't work because the calculations can only be done on cubic systems. which means LDIPOL = .TRUE. wouldn't work.
I read somewhere that the newest version of VASP supports this calculation in any orthogonal cell. So, I tried converting the hexagonal system into orthorhombic using atomsk and then ran using VASP 6.5.1 but the same error came saying that this calculation is only possible for cubic structures.
Does that mean we cannot do charged calculations in non-cubic cells at all?


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

Re: Dipole Moment in non-cubic supercells

#2 Post by henrique_miranda » Fri Jun 06, 2025 7:18 am

This is true for the usual LDIPOL=.TRUE. in the case of charged systems, but as mentioned in this post:
https://www.vasp.at/forum/viewtopic.php?p=31476#p31276
you might be able to get what you need using the KERNEL_TRUNCATION approach.


Post Reply