<p>Dear Anna,</p>
<p>Thank you very much for your reply! Recently, I
calculated the structure of excited states for my system. Because of the large
system, I used the PBE functional instead of the hybrid functional. But I found
excited stated forces reach the maximun number of iterations, did't converge. I
want to konw how to increase the the
maximun number of iterations (default : 100)? </p>
<p>the inp file、out file and xyz
file have been attatced.</p>
<p><br></p>
<p> 92 PCG F 0.13E-01 0.0000000422 1245.73<br>
93 PCG F 0.39E-01 0.0000000362 1259.35<br>
94 PCG F 0.37E-01 0.0000000446 1272.88<br>
95 PCG F 0.24E-01 0.0000000310 1286.32<br>
96 PCG F 0.47E-01 0.0000000218 1299.98<br>
97 PCG F 0.44E-01 0.0000000422 1313.46<br>
98 PCG F 0.11E-01 0.0000000248 1327.00<br>
99 PCG F 0.40E-01 0.0000000205 1340.44<br>
100 PCG F 0.23E-01 0.0000000206 1353.98<br>
The linear solver didn't converge! Maximum number of iterations reached.<br>
DEBUG:: Pz*dT 0.02698408 0.01755403 0.08408835<br>
DEBUG:: Pz*dHppl -0.00172389 -0.00192144 -0.00758440<br>
DEBUG:: Pz*dHppnl 0.00203508 0.00898434 0.03836144<br>
DEBUG:: Force Pz*dHcore 0.02729528 0.02461693 0.11486539<br>
DEBUG:: Pz*dVhxc -0.05201569 -0.05475358 -0.22575630<br>
DEBUG:: Vh(rhoz)*dncore -0.08077092 -0.03255382 -0.27401921<br>
DEBUG:: Pin*dK*rhoz 0.09644318 0.04774496 0.32286211<br>
DEBUG:: Force Pin*V(rhoz) -0.03634344 -0.03956245 -0.17691341<br>
DEBUG:: Wz*dS -0.00842473 0.00079797 -0.00826806<br>
DEBUG:: Response Force -0.01747288 -0.01414755 -0.07031609<br>
DEBUG:: Total Force -0.01747288 -0.01414755 -0.07031609</p>
<p> </p>
<p>Best regards</p>
<p> </p>
<p>Yan Huang</p><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月29日星期一 UTC+8 05:44:39<hehn...@gmail.com> 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 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></div><div dir="ltr"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Sa., 27. Aug. 2022 um 06:14 Uhr schrieb yan huang <<a href data-email-masked rel="nofollow">huangti...@gmail.com</a>>:<br></div></div></div><div dir="ltr"><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"><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" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://opt-pos-1.xyz&source=gmail&ust=1662284487001000&usg=AOvVaw2GhRhLxiMTgTWaRCKOruGK">opt-pos-1.xyz</a> file. I want to know if the
<a href="http://opt-pos-1.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://opt-pos-1.xyz&source=gmail&ust=1662284487001000&usg=AOvVaw2GhRhLxiMTgTWaRCKOruGK">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 data-email-masked rel="nofollow">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" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/howto:tddft&source=gmail&ust=1662284487001000&usg=AOvVaw009DWlj6r0MGSOOZwRk7GK">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" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://archive.materialscloud.org/record/2022.81&source=gmail&ust=1662284487001000&usg=AOvVaw0_VPSUl91yqgJ-aQ7OR6Bx">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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