<div dir="ltr">Dear Marcella and
<b style="color:rgb(0,0,0);font-family:"lucida Grande",Verdana,"Microsoft YaHei";font-size:12px">孙鹏,</b><div><br></div><div>Thanks for your reply and have a nice day!</div><div><br></div><div>Cheers,</div><div>Haibei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Sun Peng <<a href="mailto:sp05...@gmail.com">sp05...@gmail.com</a>> 于2020年10月4日周日 下午3:46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"><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" target="_blank">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>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><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>
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