About applying electric field in CP2K

[Yun-Wen Chen]

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

[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.