About applying electric field in CP2K

[JQ]

Hi, 


May be the discussion in this post is relevant to your concern?
https://groups.google.com/forum/?fromgroups=#!searchin/cp2k/efield/cp2k/dzKJKOVH4Ok/wXI_zkWcRScJ

The setting of EFIELD should be for TD-DFT. I am not an experienced user in 
EFIELD setting but I found the post could be helpful to you.

On Monday, January 28, 2013 2:17:52 PM UTC+2, Yun-Wen Chen wrote:
>
> Dear all,
> I would like to apply electric field in my CP2K simulations. However, I 
> could not make it work after several tries. My purpose is to apply a 
> uniform E-field in the periodic simulation cell, but I also don't know 
> which option I should apply in my input since the online manual is not so 
> clear. Does someone have the experience of this kind of simulation? Thank 
> you.
>
> The following are four options I put into my input file under &DFT section.
>
>     &EFIELD
>       INTENSITY 0.0001
>       POLARISATION 0.0 0.0 1.0
>       ENVELOP CONSTANT
>       &CONSTANT_ENV
>         START_STEP 3
>         END_STEP 8000
>       &END CONSTANT_ENV
>     &END EFIELD
>
> or
>
>     &EFIELD
>       INTENSITY 0.0001
>       POLARISATION 0.0 0.0 1.0
>       ENVELOP RAMP
>       &RAMP_ENV
>         START_STEP_IN 3
>         START_STEP_OUT 8000
>       &END RAMP_ENV
>     &END EFIELD
>
> or
>
>     &EFIELD
>       INTENSITY 0.0001
>       POLARISATION 0.0 0.0 1.0
>       ENVELOP GAUSSIAN
>       &GAUSSIAN_ENV
>         T0 0.0        
>       &END GAUSSIAN_ENV
>     &END EFIELD
>
> or
>
>     &PERIODIC_EFIELD
>       INTENSITY 0.0001
>       POLARISIATION 0.0 0.0 1.0
>     &END PERIODIC_EFIELD
>
>
> Sincerely,
>
> Yun-Wen
>
>
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