Applying electric field

RUPESH TIWARI

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Apr 24, 2020, 11:58:50 PM4/24/20

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Dear all,

I am applying electric field along z-direction on a cobalt system (non-periodic system) and want to optimise it. I have mentioned the following section in DFT section.

&EXTERNAL_POTENTIAL
      FUNCTION (A/B)*Z
      VALUES [eV] 0.2 [angstrom] 1.0
      PARAMETERS A B
    &END EXTERNAL_POTENTIAL

Can anyone please tell me, is it right? I am also attaching the input file for the sake of your convenience.

Rupesh Kumar Tiwari

C/o: Prof. Gopalan Rajaraman

Junior Research Fellow (CSIR)

Department of Chemistry

IIT Bombay

Mumbai- 400076

Co_hs_opt.inp

RUPESH TIWARI

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Apr 28, 2020, 11:12:16 PM4/28/20

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Dear all

I want to apply an electric field in a cobalt complex molecule along z-direction and optimize it. Can anyone please help me that which section i should implement in the input file to apply electric field along z-direction. Any help will be highly appreciated.

RUPESH TIWARI

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May 1, 2020, 10:08:23 PM5/1/20

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I didn't get the answer of this question. If any cp2k user knows it please help.

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Rizwan Nabi

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May 2, 2020, 11:20:25 AM5/2/20

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🆗👌👍

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