Dear all,
I want to calculate the reaction path of SF3 molecular seperated (SF2+) and F- ions. How to assign negative charge onto F and posictive charge to SF2?
And I tried to use 'FERDO' parameter to do that. First, do SCF calculation and find out how many states F and S atoms locate.
Secondly, remove one electron from S state and add the electron into F state by using FERDO.
But it turns out the total electrons number is not correct.
It it the right way to handle this kind of problem with VASP?
Thanks. ?!
Charge system
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Charge system
within PW and mixed basis set approaches it is not possible to assign charge to a certain atom, electrons are added to /subtracted from
the unit cell.
the unit cell.
Last edited by admin on Tue Aug 12, 2008 9:56 am, edited 1 time in total.