> No dipole correction will ever compensate a charged slab. Not to mention the > fundamental (not > numerical) issue raised by Giuseppe. SB
Yes, but I just wanted to comment on the original post of Nam Tran because it seemed me the beginning of the thread. > 2021/02/23 19:03、Nam Tran <[email protected]>のメール: > >>>> I would like to calculate the adsorption energy of a negative anion NO3- >>>> with a positive slab (The total system is neutral). I cannot use the >>>> convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the >>>> charge compensation when calculating the energy of charged slab and charge >>>> adsorbate. He mentioned that the total system is neutral. So there must be a weak dipole moment between the slab and the molecule. In this case, the adsorption energy must be calculated with help of the dipole correction. best regards kazume 敬具 西館 [email protected] [email protected] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
