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Error with external electric field

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    masoud37
    wrote on 10 Mar 2025, 16:23 last edited by aerba 3 Nov 2025, 08:34
    #1

    Dear Colleagues,
    I hope you're doing well.
    I have a question regarding an error I encountered in my calculations using CRYSTAL17 and would appreciate your help.

    I attempted to apply an external electric field in the 0-0-1 direction to a bulk structure using the following keywords in my input file:

    FIELD
    0.00194467
    0 0 1

    However, I received a syntax error. Please see the attached input input and output files.

    Previously, I successfully applied an external electric field to 2D nanostructures using the "FIELDCON" keyword without any issues. However, I encountered this error when working with bulk structures.
    I would be grateful for any guidance you can provide.

    Best regard,
    Masoud

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      aerba Developer
      wrote on 11 Mar 2025, 08:50 last edited by aerba 3 Nov 2025, 09:22
      #2

      Hi,

      The two options you are using, FIELDCON and FIELD, apply a finite electric field along non-periodic and periodic directions, respectively. Thus, FIELDCON can be used for low-dimensional systems (1D, 2D) only.

      When the finite electric field is applied along a periodic direction (FIELD option), a supercell must be built along that direction, which requires additional input parameters with respect to the FIELDCON option. A complete input in your case would look something like:

      FIELD
      0.00194467
      0 0 1
      4 1
      40 1
      

      where 4 is the supercell expansion factor along the periodic direction of the field and 40 is the number of Fourier terms for the triangular potential expansion.

      For a detailed description of the use of FIELD and FIELDCON, please refer to this tutorial page.

      Note

      Please, be aware that a more analytical approach is available in CRYSTAL to compute the optical dielectric tensor of a system - that does not require any supercell to be built - through the coupled-perturbed Kohn-Sham (CPKS) method. The input for this option is simply:

      CPKS
      END
      

      to be inserted before the END of the geometry input block.

      You can find a tutorial page on CPKS here.

      We do strongly encourage to use CPKS rather than FIELD unless strictly needed.

      Alessandro Erba
      Professor of Physical Chemistry
      Department of Chemistry, University of Torino
      alessandro.erba@unito.it

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        masoud37
        wrote on 12 Mar 2025, 10:51 last edited by
        #3

        Hi,
        Thank you very much for your reply!

        Best regards,
        Masoud

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        10 Mar 2025, 16:23

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