Dear Vasp user,
A reasonable adsorption energy (-3.58 eV) could be found in a normal molecule adsorption on a metallic surface when the system is neutral, however, in the protonated version of this molecule on the identical surface when the whole system is not any more neutral, the result is unreasonably high (-259.496 eV). To protonate the molecule I used "NELECT" tag hoping for a homogeneous background charge that could compensate the charge making the whole system neutral again, but I think the "NELECT" does not work promisingly, anybody has any experience with, please? How about plugging a counter-ion somewhere in the system (unit cell) to neutralize the system instead of "NELECT"?
Cheers,
S.Zarrini
Back ground charge
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Re: Back ground charge
When working with charged systems be aware of necessary corrections:
(1) Phys. Rev. B 89,045116 (2014)
(2) Phys. Rev. B 91,024107 (2015)
viewtopic.php?f=4&t=17035&p=17539&hilit=charged+systems#p17539
The neutralization of the system could be a good idea,
certainly worth of checking.
(1) Phys. Rev. B 89,045116 (2014)
(2) Phys. Rev. B 91,024107 (2015)
viewtopic.php?f=4&t=17035&p=17539&hilit=charged+systems#p17539
The neutralization of the system could be a good idea,
certainly worth of checking.