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)
