Dear sir,<div><br /></div><div>I have taken the first option and It works fine for 

PBEX setting instead of 

PBEX_LIBXC. Many thanks for your help.</div><div><br /></div><div>Janson<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2023年2月24日星期五 UTC+8 17:46:24<Frederick Stein> 写道：<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>Dear Janson,</div><div><br></div><div>CP2K does not provide analytical 2nd derivatives for all of its self-implemented functionals. This is especially true with the ADMM exchange correction. You have two options:<br></div><div>1. Add the keyword 
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#2ND_DERIV_ANALYTICAL" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC.html%232ND_DERIV_ANALYTICAL&source=gmail&ust=1677320295288000&usg=AOvVaw26-GPJ_-8h0Mf5zqGju2rj">2ND_DERIV_ANALYTICAL</a> .FALSE. within the XC section (turn off analytical 2nd derivatives). Then, the ADMM exchange correction resembles the HF section as closely as possible.<br></div><div>2. Set the value of the keyword 
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html#list_EXCH_CORRECTION_FUNC" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html%23list_EXCH_CORRECTION_FUNC&source=gmail&ust=1677320295288000&usg=AOvVaw1EWy5BnVjsPPNVZlCUzSEy">EXCH_CORRECTION_FUNC</a> to PBEX, <span>PBEX_LIBXC<span></span>, BECKE88X_LIBXC</span>, <span>OPTX_LIBXC</span> or <span>LDA_X_LIBXC to switch to different exchange correction functionals</span>. For these corrections, we have 2nd derivatives available but we have never really tested the quality of different ADMM corrections with different hybrid functionals, but PBEX/PBEX_LIBXC should provide decent results.</div><div><br></div><div>HTH</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Janson Shi schrieb am Freitag, 24. Februar 2023 um 10:23:24 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear sir,<div><br></div><div>Something is wrong when I run cp2k to calculate the TDDFT as shown in the picture, and the corresponding files have been attached. Please give me some instructions to solve this. Many thanks for the contributions to CP2K and your help all the way.</div><div><br></div><div>Best regards,</div><div>Janson Shi<br><img alt="1677230258487.jpg" width="534px" height="244px" src="https://groups.google.com/group/cp2k/attach/25272fd3c642/1677230258487.jpg?part=0.5&view=1"></div></blockquote></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/6f8f25d0-b970-4e46-ac64-f9c8cfcbea91n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6f8f25d0-b970-4e46-ac64-f9c8cfcbea91n%40googlegroups.com</a>.<br />