[CP2K-user] [CP2K:16763] Question about EFIELD

[Jürg Hutter]

Hi

have a look at PERIODIC_EFIELD

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ma455... at gmail.com <ma455173220 at gmail.com>
Sent: Tuesday, March 22, 2022 3:04 AM
To: cp2k
Subject: [CP2K:16753] Question about EFIELD

Hi,

I'm a user of CP2K/9.1. Currently I want to apply an electric field in the system to see its effect on the hyperfine interaction. And based on the results, I found the keyword EFIELD can produce the expected results. However, based on the cp2k manual description, EFIELD produces "finite, time dependent, nonperiodic electric fields". Since the "ENVELOP<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/EFIELD.html#list_ENVELOP>" I used is CONSTANT, I think the electric field would be a constant local field. I'm wondering do I under this correctly? Then does this mean the EFIELD will act similarly to the keyword EXTERNAL_POTENTIAL (i.e., a static electric field applied on the simulation box)?
My simulation system is a bulk material rather than an isolated molecule or 2D slab, then could I still use EFIELD?
Could someone who have experience in this keyword provide some suggestion? Thanks in advance.

Best regards,
Hongyang


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