<div dir="ltr"><div dir="ltr">Dear Yan,</div><div dir="ltr"><br></div><div>please excuse the late reply. Yes, the structure of the state that is optimized is printed in the xyz file. </div><div><br></div><div>Best regards</div><div><br></div><div>Anna</div><div> </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Sa., 27. Aug. 2022 um 06:14 Uhr schrieb yan huang <<a href="mailto:huangtingyanyi@gmail.com">huangtingyanyi@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>Dear Anna,</div><div><br></div> Thank you very much for you reply! I run the example for the CP2K and get the <a href="http://opt-pos-1.xyz" target="_blank">opt-pos-1.xyz</a> file. I want to know if the
<a href="http://opt-pos-1.xyz" target="_blank">opt-pos-1.xyz</a> is the excited-state structure?<div>the inp file、out file and xyz file have been attatced.</div><div><br></div><div>best regards,</div><div><br></div><div>Yan<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月25日星期四 UTC+8 19:05:15<<a href="mailto:hehn...@gmail.com" target="_blank">hehn...@gmail.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Yan,<div><br></div><div>you should add the EXCITED_STATES section in the DFT section, specifying the state to be optimized, and in the PROPERTIES section you can define the kernel to be used. I would recommend to use an ADMM-approximated hybrid functional kernel for high accuracy. </div><div>For more details have a look at the tutorial on the CP2K website, <a href="https://www.cp2k.org/howto:tddft" rel="nofollow" target="_blank">https://www.cp2k.org/howto:tddft</a>. Also you can find further exemplary input files of corresponding publications on the Materials Cloud platform, <a href="https://archive.materialscloud.org/record/2022.81" rel="nofollow" target="_blank">https://archive.materialscloud.org/record/2022.81</a>.</div><div><br></div><div>Let me know in case of further questions,</div><div><br></div><div>best regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Do., 25. Aug. 2022 um 11:46 Uhr schrieb yan huang <<a rel="nofollow">huangti...@gmail.com</a>>:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div>Now I want to get the first excited state structure, should I add the following lines in cp2k 9.1?</div><div><br></div><div> &EXCITED_STATES<br> STATE 1<br> XC_KERNEL_METHOD BEST_AVAILABLE<br> &END EXCITED_STATES<br></div><div><br></div><div>Thanks & regards</div><div>Best,</div><div>Yan</div>
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