external electric field on slab system

Dr. Hongxia Hao PhD

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Feb 6, 2020, 9:04:20 PM2/6/20

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Dear all,

I am trying to apply an external z-direction electric field on a slab system which is periodic on XY direction and non-periodic on Z direction. Could I use the following command?

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

Sincerely
Laura

Matt W

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Feb 7, 2020, 4:28:12 AM2/7/20

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Should work.

You can always test on a molecule or atom.

RUPESH TIWARI

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Apr 24, 2020, 10:53:36 PM4/24/20

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RUPESH TIWARI

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Apr 24, 2020, 10:55:20 PM4/24/20

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Dear Laura Hao,

Can you please tell me, what is A and B here?

On Friday, February 7, 2020 at 7:34:20 AM UTC+5:30, Laura Hao wrote:

Matt W

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Apr 25, 2020, 7:57:31 AM4/25/20

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They are the parameters (PARAMETERS) with values (VALUES) specified in the input section.

RUPESH TIWARI

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Apr 25, 2020, 8:30:44 AM4/25/20

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I want to apply an electric field in a cobalt system (non periodic) along z-direction and optimise it. Can you please tell me what value for A and B should I take or if you have an input file can you share to me.

Thanks and regards

Rupesh Kumar Tiwari

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