[CP2K:2800] Re: Applying electric field

Hanning Chen chenh... at gmail.com
Thu Aug 12 22:50:56 CEST 2010


Flo is right. The feature of "EXTERNAL_POTENTIAL" is actually what aarondesk
needs. In the presence of a STATIC electric field, an optimized structure
likely exits. On the other hand, "EFIELD" is primarily for time-dependent
wavefunction propagation. Alternatively, since the step of "EFIELD" is
always zero during a geometry optimization, one can set "START_STEP 0" to
check the existence of the electric field.





On Thu, Aug 12, 2010 at 7:20 AM, flo <fsch... at pci.uzh.ch> wrote:

> There are two important points. At first Hanning Chen is right, the
> current implementation uses a time dependent electric field.
> Performing geometry optimizations, there is no time, therefore this
> definition of the electric field is meaningless. The second problem
> Hanning mentions is, that ionic structures don't have a minimum in
> energy in electric fields (thats why they start to translate). A
> neutral structure should be possible to optimize, but in the EFIELD
> part, it was only implemented for dynamics as it was mainly meant to
> be used in combination with TDDFT methods.
>
> If you really want to try to optimize your structure in an electric
> field, you should try to use the EXTERNAL_POTENTIAL. I haven't used
> this feature yet, but from my understanding it should do what you
> want.
>
> A proper implementation of a static periodic field, which can be used
> for MD and geometry optimizations is on my to do list, but I don't
> know, when I will finish it.
>
> regrads
>
> Flo
>
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