Queries about input and output files, running specific calculations, etc.
Moderators: Global Moderator, Moderator
-
jess_white
- Newbie
- Posts: 40
- Joined: Tue Jun 11, 2024 11:01 pm
#1
Post
by jess_white » Thu May 22, 2025 3:58 pm
Hi,
I am currently trying to do charged calculations as I have a CO3^2- molecule adsorbing onto a diopside surface. To do the charge I initially did dipoles but then saw that this would be a better method (you will see lots of # in the INCAR of things I tried).
What I am finding is that with the calculations they are very crazy when I consider the KERNEL_TRUNCATION for both the adsorbed surface and the clean surface. When I commented out the KERNEL in the INCAR for the surface it goes back to normal so I know its something to do with the KERNEL_TRUNCATION addition.
I have done the following:
- removed the dispersion forces
- increased vacuum as I know that was a previous issue
- have ISPIN = 1 and ISPIN = 2 (both gained same results)
I even changed the surface normal to see if that would do anything but still got the crazy results. Any help would be greatly appreciated! 
You do not have the required permissions to view the files attached to this post.
-
henrique_miranda
- Global Moderator
- Posts: 531
- Joined: Mon Nov 04, 2019 12:41 pm
-
Contact:
#2
Post
by henrique_miranda » Fri May 23, 2025 2:30 pm
Hi Jess,
Could you explain a little bit more what you mean by crazy results
I am not familiar with this particluar system, what you are trying to calculate and what results you are expecting.
Do you mean the total energies, forces, dipole moments?
What are the differences between when you use Coulomb truncation and not? Could you share the input and output files for both runs with and without the coulomb truncation?
Sharing the input and output files for the other tests you did would also be help me understand the issue.