How to change the atomic number of an ion
Posted: Wed Apr 06, 2022 2:38 pm
Dear VASP-Team,
I have a question regarding the Flag ZVAL. As far as I understood it is the number of valence electrons in the neutral atom.
I would like to change the atomic number of an atom in my calculations, therfore changing the valence together with the positive charge of the core. Is it possible to adjust the atomic number by the means of ZVAL?
Of course I am aware, that this introduces an error in the potential but since the changes I do are significantly small (1/8 of an electron) this should be okay.
Or is there a different, better solution for my problem I am not aware of?
Thank you
Lukas
I have a question regarding the Flag ZVAL. As far as I understood it is the number of valence electrons in the neutral atom.
I would like to change the atomic number of an atom in my calculations, therfore changing the valence together with the positive charge of the core. Is it possible to adjust the atomic number by the means of ZVAL?
Of course I am aware, that this introduces an error in the potential but since the changes I do are significantly small (1/8 of an electron) this should be okay.
Or is there a different, better solution for my problem I am not aware of?
Thank you
Lukas