About applying electric field in CP2K

Yun-Wen Chen ferma... at gmail.com
Mon Jan 28 13:17:52 CET 2013


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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