<div dir="ltr"> &XC_FUNCTIONAL PBE <br> &PBE <br> PARAMETRIZATION revPBE <br> &END PBE <br> &END XC_FUNCTIONAL <div>is for revPBE</div><div><br></div><div>I will use CSVR thermostat with 100 time-constant as it's more efficient for sampling compared to NH.</div><div>when EEF > 0.35 eV/A the water dissociates as shown by Saitta [https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.207801]</div><div>The proton hopping will be really fast under your potential, that's the reason why your temperature/energies are crazy.</div><div><br></div><div><br>On Monday, 4 November 2019 14:03:59 UTC+1, Ke Zhou wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi Juerg Hutter,<div><br></div><div>Yes, I don't want to add a LDA functional to revPBE.</div><div><br></div><div>Do you means I should remove the VWN section?</div><div>Now I have removed it, but the temperature is still increasing.</div><div><br></div><div>By the way, I found when the EEF is applied, the potential energy of the system and Cons. Quantity (energy of system + thermalstat ) are also increased.</div><div><br></div><div>Best,</div><div>Justin</div></div><br><div class="gmail_quote"><div dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a>> 于2019年11月4日周一下午6:20写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br> <br> I assume you don't want to add a LDA functional to revPBE?<br> &XC_FUNCTIONAL PBE <br> &PBE<br> PARAMETRIZATION revPBE<br> #SCALE_C 0.0<br> &END PBE<br> &VWN <----------<br> &END VWN <----------<br> &END XC_FUNCTIONAL<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="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a><br> Winterthurerstrasse 190<br> CH-8057 Zürich, Switzerland<br> ------------------------------<wbr>------------------------------<wbr>---<br> <br> -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ACKj8SRjAQAJ" 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="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br> From: "Ke Zhou" <br> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a><br> Date: 11/03/2019 04:08AM<br> Subject: Re: [CP2K:12449] How to apply homogeneous finite electric field via the modern theory of polarizability<br> <br> Hi Juerg Hutter,<br> <br> Thanks for your suggestions.<br> But comes another question that the temperature of bulk water increases with time if applying external electric field (EEF).<br> <br> 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. <br> <br> The appendix is my input file and one of the output file (*.ener). Can you give me some suggestion?<br> <br> Best,<br> Justin<br> <br> <br> <br> <br> <br> 在 2019年11月1日星期五 UTC+8上午1:01:33，jgh写道：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>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 05:45PM <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> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a>c...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/32935721-76e3-4f69-<wbr>a5f9-74b5b93cfa05%<wbr>40googlegroups.com</a>. <br> <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a>c...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5703f430-e255-437b-851d-b7668319c98b%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/5703f430-e255-437b-851d-b7668319c98b%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/5703f430-e255-437b-851d-b7668319c98b%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/5703f430-e255-437b-<wbr>851d-b7668319c98b%<wbr>40googlegroups.com</a>. <br> <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c2bc8956-6973-49a3-bd7e-7f5abe792084%40googlegroups.com" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/c2bc8956-6973-49a3-bd7e-7f5abe792084%40googlegroups.com';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/c2bc8956-6973-49a3-bd7e-7f5abe792084%40googlegroups.com';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/c2bc8956-6973-49a3-<wbr>bd7e-7f5abe792084%<wbr>40googlegroups.com</a>.<br> <br> <br> [attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH]<br> [attachment "water.inp" removed by Jürg Hutter/at/UZH]<br> <br> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/MoOBNwVqNpI/unsubscribe" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/topic/cp2k/MoOBNwVqNpI/unsubscribe';return true;" onclick="this.href='https://groups.google.com/d/topic/cp2k/MoOBNwVqNpI/unsubscribe';return true;">https://groups.google.com/d/<wbr>topic/cp2k/MoOBNwVqNpI/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="ACKj8SRjAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OFEA23FDEB.A01ED7BE-ONC12584A8.0038C992-C12584A8.0038C994%40lotus.uzh.ch" rel="nofollow" target="_blank" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/OFEA23FDEB.A01ED7BE-ONC12584A8.0038C992-C12584A8.0038C994%40lotus.uzh.ch';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/OFEA23FDEB.A01ED7BE-ONC12584A8.0038C992-C12584A8.0038C994%40lotus.uzh.ch';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/OFEA23FDEB.<wbr>A01ED7BE-ONC12584A8.0038C992-<wbr>C12584A8.0038C994%40lotus.uzh.<wbr>ch</a>.<br> </blockquote></div> </blockquote></div></div>