<div dir="ltr">Hi Juerg Hutter,<div> </div><div>Yes, I don't want to add a LDA functional to revPBE.</div><div> </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> </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> </div><div>Best,</div><div>Justin</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr"><<a href="mailto:hut...@chem.uzh.ch">hut...@chem.uzh.ch</a>> 于2019年11月4日周一下午6:20写道： </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I assume you don't want to add a LDA functional to revPBE? &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION revPBE #SCALE_C 0.0 &END PBE &VWN <---------- &END VWN <---------- &END XC_FUNCTIONAL regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> From: "Ke Zhou" Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> Date: 11/03/2019 04:08AM Subject: Re: [CP2K:12449] How to apply homogeneous finite electric field via the modern theory of polarizability Hi Juerg Hutter, Thanks for your suggestions. But comes another question that the temperature of bulk water increases with time if applying external electric field (EEF). 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. The appendix is my input file and one of the output file (*.ener). Can you give me some suggestion? Best, Justin 在 2019年11月1日星期五 UTC+8上午1:01:33，jgh写道：Hi no, this is the Berry phase approach. See the manual for more information and links to the relevant papers. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:h...@chem.uzh.ch" target="_blank">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a>> From: "Ke Zhou" Sent by: <a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a> Date: 10/31/2019 05:45PM Subject: Re: [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability Dear Juerg Hutter, I think PERIODIC EFIELD means the potential is saw-like. So it cannot be used for simulation of bulk water. Is there another alternative method? Best, Justin 在 2019年11月1日星期五 UTC+8上午12:31:09，jgh写道： Hi have a look at this input section CP2K_INPUT / FORCE_EVAL / DFT / PERIODIC_EFIELD regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:h...@chem.uzh.ch" target="_blank">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a>> From: "Ke Zhou" Sent by: <a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a> Date: 10/31/2019 05:21PM Subject: [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability Dear all, I want to simulate bulk water under electric filed. I know we can use &EXTERNAL_POTENTIAL to add electric filed. But I think it can only be used for slab system. In the literature, I found macroscopic polarization and finite electric fields are treated with the modern theory of polarization. So, how to apply homogeneous finite electric field via the modern theory of polarizability like in PWscf? Best, Justin -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a>. 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="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:c...@googlegroups.com" target="_blank">c...@googlegroups.com</a>. 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="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5703f430-e255-437b-851d-b7668319c98b%40googlegroups.com</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. 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="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/c2bc8956-6973-49a3-bd7e-7f5abe792084%40googlegroups.com</a>. [attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH] [attachment "water.inp" removed by Jürg Hutter/at/UZH] -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/MoOBNwVqNpI/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/MoOBNwVqNpI/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. 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="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/OFEA23FDEB.A01ED7BE-ONC12584A8.0038C992-C12584A8.0038C994%40lotus.uzh.ch</a>. </blockquote></div>