VASP Forum

Dear developers and users,

I am computing adsorption energy for a charged model (1 ion with -1 charge and a neutral 3D material (not cubic cell)). I tested several keywords for electrostatic correction of charged system. I noticed that the "LMONO" and "IDIPOL+DIPOL" shouldn't be used at the same time. If used, the result will be only from LMONO. In this situation, how can I understand this and which one should I choose for ion and 3D+ion?

I notice VASP wiki provide a table for instruction (https://www.vasp.at/wiki/Category:Electrostatics). My situation is charge=yes and dipole moment=yes. For ion(0D), only LMONO is recommended; for 3D+ion (3D), only IDIPOL+DIPOL are recommended. However, if I use like these, the adsorption energy will be very positive.

Thank you for your time and looking forward to your reply!

Best Regards,
Xinru

my test results: attached test.png (all in eV)

I moved this post to "from users to users".

Hi Xinru,

I wonder why the Coulomb kernel truncation method is not sufficient to correct both spurious effects, namely the artifical interaction between image charges and image dipole moments. Why are for the cases

Dimensionality Charged Dipol Moment
-----------------------------------------------------------------
0D Yes Yes
0D No Yes
2D Yes Yes
2D No Yes

also dipole corrections necessary?

Thanks.

René