VASP Forum

Hi,

I just have a quick question, I will be doing some calculations with a ligand and a metal. The whole system will be charged. I am wondering if the Kernel Truncation tags will work with VASPsol or if I can just use NELECT for the system?

Cheers,
Jess

Hi Jess,

I would not know why the KERNEL_TRUNCATE flag and the corrections to the Coulomb Kernel somehow conflict with VASPsol. That should work I think. Same for NELECT. I will confirm with the developer who implemented this and come back to you to confirm.

Best,
Alex

Hi Jess,

I talked to the other developers. What I said previously is not correct. Most likely the kernel truncate features will conflict with how VASPsol deals with extra charges in the system. I should have read the VASPsol readme more carefully. I can't comment too much on external packages, it is probably best to ask them via an issue https://github.com/VASPsol/VASPsol about these capabilities. VASPsol++ seems to be still maintained. But it is very likely that they did not consider yet the new kernel truncate features of VASP. I don't see any conflict in the patches src files, so it is even possible that VASP will not complain if you activate both, but results will most likely not make any sense.

Best,
Alex

Thanks Alex for the response! I will try and contact VaspSol and see what they say as well. I am thinking to not use VaspSol and just do the normal calculations with NELECT and Kernel Truncations. The other option of course is to not use the NELECT and Kernel Truncation and put in a Na for instance to balance the charge but still use VaspSol. I will have a further think and try and work it out. :)

Hi Jess,

I think these two approaches make sense to me - you are also very welcome to share any feedback from the VASPsol developers here. Maybe it is valuable for other users and I can also make a comment then on the wiki regarding VASPsol.

Best,
Alex