<div dir="ltr">Hi Juerg Hutter,<div><br></div><div>Thanks for your suggestions.</div><div>But comes another question that the temperature of bulk water increases with time if applying external electric field (EEF).<br><div><br></div><div>Here I use Noose Hoover thermalstat with time constant 100 fs and the EEF = 1 V/A. The initial structure is from AIMD simulation of bulk water without EEF. </div><div><br></div><div>The appendix is my input file and one of the output file (*.ener). Can you give me some suggestion?</div><div><br></div><div>Best,</div><div>Justin</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>在 2019年11月1日星期五 UTC+8上午1:01:33，jgh写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>no, this is the Berry phase approach.
<br>See the manual for more information and links to the relevant papers.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Yl3Agck1AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a>
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<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Yl3Agck1AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Yl3Agck1AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<br>From: "Ke Zhou"
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<br>Date: 10/31/2019 05:45PM
<br>Subject: Re: [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability
<br>
<br>Dear Juerg Hutter,
<br>
<br>I think PERIODIC EFIELD means the potential is saw-like. So it cannot be used for simulation of bulk water.
<br>
<br>Is there another alternative method?
<br>
<br>Best,
<br>Justin
<br>
<br>在 2019年11月1日星期五 UTC+8上午12:31:09，jgh写道：
<br>Hi
<br>
<br>have a look at this input section
<br>
<br>CP2K_INPUT / FORCE_EVAL / DFT / PERIODIC_EFIELD
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Institut für Chemie C FAX : ++41 44 635 6838
<br>Universität Zürich E-mail: <a>h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a>c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a>c...@googlegroups.com</a>>
<br>From: "Ke Zhou"
<br>Sent by: <a>c...@googlegroups.com</a>
<br>Date: 10/31/2019 05:21PM
<br>Subject: [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability
<br>
<br>Dear all,
<br>
<br>I want to simulate bulk water under electric filed.
<br>I know we can use &EXTERNAL_POTENTIAL to add electric filed. But I think it can only be used for slab system.
<br>In the literature, I found macroscopic polarization and finite electric fields are treated with the modern theory of polarization.
<br>
<br>So, how to apply homogeneous finite electric field via the modern theory of polarizability like in PWscf?
<br>
<br>Best,
<br>Justin
<br>
<br>
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