[DFTB-Plus-User] Applying an electric field with periodic boundaries

[Ben Hourahine]

Hello Ashwin,

what type of electric field do you need to apply? Currently the code
can only include point charges when using periodic boundary conditions.
The syntax is described in the  ElectricField section in the dftb+ v1.1
manual, and there is an example in the autotest directory at:
scc/H2O-extchrg-periodic

This is not equivalent to the recent methods to calculate properties
with constant values of E, D or P based on the modern theory of
polarization.

Regards

Ben

Ashwin Ramasubramaniam wrote:
> Hello DFTB+ users,
> 
> I see from the manual that an external field can only be applied for
> non-periodic systems. Presumably a periodic system requires the use of
> point charges. Is there an example available (or would any of the users
> be kind enough to share one) for how to go about applying an external
> field using point charges in the periodic case?
> 
> thanks,
> -Ashwin.
> 

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