I need to simulate an ion surrounded by water molecules using periodic boundary conditions using VASP. I understand, that due to waveplane basis set nature we can't set charge to particular atom. But we can set a number of electrons in a system. The question is, is it enough just to set appropriate number of electrons using "NELECT=" or some other tags in INCAR file should be taken into account? Thank you!
https://pdfs.semanticscholar.org/a421/85c7be6429035edc70d1f01d76aeefaf2cc0.pdf
https://www.nature.com/articles/s41467-019-12429-6.pdf?origin=ppub
You have to take into account that if you have a charged system (or a large dipole), the electric field will affect the next cell.
For that reason, you should include "something" to avoid these fields. Otherwise, the energy and properties will depend on the size of the box (due to the 1/r Coulomb interaction).
You can find this "something" here:
https://www.vasp.at/wiki/index.php/Monopole_Dipole_and_Quadrupole_corrections
Hope it helps,
Fernando
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