[CP2K-user] [CP2K:20090] periodic efield

[Lukas Cvitkovich]

Dear CP2K developers and users,

I have a few questions concerning the implementation of PERIODIC_EFIELD 
[0].

I want to fix the displacement field and use it as the fundamental 
electrical variable for the realistic application of an electric field 
in a layered heterostructure, see [1].
What I would expect is that I pass on a displacement field in the 
simulation cell (this is the input of the calculation) and then I get a 
profile of the electric field that is determined by the respective 
materials. For example, in a Si slab with a relative permittivity of 
~12, defining a displacement field of 10mV/nm should result in an 
electric field of 10/12=0.83mV/nm.

My input looks as follows:

  &PERIODIC_EFIELD
     POLARISATION 0 0 -1        #to set the direction of the field?
     INTENSITY 1.945E-5          #this corresponds to 10mV/nm in a.u. 
But it is the intensity of which field?
  &END PERIODIC_EFIELD

This was a first try but I do not obtain what was expected. Following 
the manual [0], I do not understand how to input the magnitude of the 
displacement field. Is this done by INTENSITY? In the manual is stated 
that this is the "Intensity of the electric field in a.u" so this is 
confusing to me. How do I choose the direction of the field? With 
POLARISATION? What is D_FILTER?

Clarification of these question would be highly appreciated. Thanks!

Best,
Lukas

[0]: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PERIODIC_EFIELD.html

[1]: https://www.nature.com/articles/nphys1185

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