Confusion: cation and anion move towards the same direction under an external electric field
marci... at gmail.com
Wed Jul 19 12:32:48 CEST 2017
this external potential is not an electric field, it is just a linear
Check the keywords EFIELD and PERIODIC_EFIELD.
On Wednesday, July 19, 2017 at 12:20:54 PM UTC+2, Tonys_Yu wrote:
> I want to study a ionic displacement in a bulk water box with 30
> water molecules. External electric field is 0.1V/A, and added by
> EXTERNAL_POTENTIAL command as below:
> FUNCTION (A/B)*X
> PARAMETERS A B
> VALUES [eV] 1.0 [angstrom] 10.0
> &END EXTERNAL_POTENTIAL
> What makes me confused is that both water molecules and K-ion are
> moving along the negative direction of X. Moreover, when I changed the
> K-ion by a Cl-ion or reduced the electric field to a smaller value
> (0.001V/A), the same results was observed. It seems contrary to the fact
> that, with the same electric field (value and direction), K-ion and Cl-ion
> would move towards opposite directions.
> I beg someone could shed light on my confusion. Necessary files have
> been attached.
> Tonys Yu
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