Dear professor，<div><br /></div><div>I have just learned CP2K for few months. I have met a problem, I want to konow how to apply a constant strain for a system. Because I want to calculate the strain-stress curves. Which subsection could I find command to calculate this in reference manual? Could you offer some advice for this question? </div><div>Thank you for your reply.</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Krack Matthias (PSI) 在 2022年10月5日星期三晚上7:46:49 [UTC+8] 的信中寫道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH">HI Dongfei Liu<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Check <a href="https://groups.google.com/g/cp2k/c/QYumahu4sRk/m/Z-8WGVagCAAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-TW&q=https://groups.google.com/g/cp2k/c/QYumahu4sRk/m/Z-8WGVagCAAJ&source=gmail&ust=1682647897293000&usg=AOvVaw0pqVJD2KmD5OoA9RS7JiCt"> this discussion</a> on this forum.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Best<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of liu dongfei <<a href data-email-masked rel="nofollow">liud...@gmail.com</a>><br> <b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Wednesday, 5 October 2022 at 13:31<br> <b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:17810] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear all, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am trying to investigate how the pressure of my system changes with the simulation time, using AIMD method and NVT ensemble. I find that the stress can be calculated in both MOTION section and FORCE_EVAL section. Specifically, these commands' paths are /MOTION/PRINT/STRESS and /FORCE_EVAL/PRINT/STRESS_TENSOR. In the AIMD simulation, I write both commands simultaneously, but they output different values. And I want to know the differences between them.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Regards<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Dongfei Liu<u></u><u></u></p> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/2b8406be-da37-4571-b697-e7caffadd2a8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-TW&q=https://groups.google.com/d/msgid/cp2k/2b8406be-da37-4571-b697-e7caffadd2a8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682647897293000&usg=AOvVaw1IS0vzX_R3ZdQv18-Ia-7J"> https://groups.google.com/d/msgid/cp2k/2b8406be-da37-4571-b697-e7caffadd2a8n%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </div> </div> </blockquote></div> <p></p> -- <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="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b8899d52-34fc-486e-a46d-ea084a53c6e5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b8899d52-34fc-486e-a46d-ea084a53c6e5n%40googlegroups.com</a>.<br />