<div dir="ltr"><div dir="ltr"><div dir="ltr">Hi, I think the "CG"s in "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" are two different concepts. We should know one GEO_OPT step contains lots of SCF steps, that means they are just methods with same name but with different functions in different calculation processes.</div><div>I hope this explanation is clear to you. Good luck.</div><div>Penson</div><div dir="ltr"><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, 4 Oct 2020 at 10:33, HB H <<a href="mailto:haibe...@gmail.com">haibe...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear users,<div><br></div><div>I noticed that in FORCE_EVAL/DFT/SCF/OT/ section, the "<a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#list_MINIMIZER" target="_blank">MINIMIZER</a>" can be for examples, CG and DIIS. So the question is if I chose CG during geometry optimization, should I also use CG optimizer in the "MOTION/GEO_OPT" section? Is there any consistence between CG in "FORCE_EVAL/DFT/SCF/OT/" and "MOTION/GEO_OPT" section?</div><div><br></div><div>Thanks!</div><div>Haibei</div><div><br></div><div><br></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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/0f017893-db4c-4955-9736-91ec75ee6236n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/0f017893-db4c-4955-9736-91ec75ee6236n%40googlegroups.com</a>.<br> </blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div style="line-height:18px"><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>祝您天天开心如意！</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>孙鹏博士</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>+86 15913131189</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>暨南大学物理学系</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>广东省广州市天河区黄埔大道西601号 510632</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b><br></b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>Your sincerely</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>Peng Sun, Ph.D.</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>DEPT OF PHYSICS, JINAN UNIVERSITY, CHINA</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>ADD: 601 HUANGPU AVE W, GUANGZHOU 510632, CHINA</b></span></font></div><div style="line-height:18px"><font color="#000000" face="lucida Grande, Verdana, Microsoft YaHei"><span style="font-size:12px"><b>PHONE: +86-15913131189 </b></span></font></div></div></div></div></div>