<div dir="ltr">Dear Yan,<div><br></div><div>yes please excuse, you're right that this is not a default option in the trunk.</div><div>Please just add the following 3 lines in src/excited_states.F instead of the already existing line 115:</div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34);background-color:rgb(215,211,183)"><span style="font-variant-ligatures:no-common-ligatures"> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(166,82,12)">NULLIFY</span><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>(linres_section)</span></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34);background-color:rgb(215,211,183)"><span style="font-variant-ligatures:no-common-ligatures"> <span class="gmail-Apple-converted-space"> </span>linres_section<span class="gmail-Apple-converted-space"> </span></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(166,82,12)">=></span><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span>section_vals_get_subs_vals(qs_env%input,</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(159,20,16)">"P</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);background-color:rgb(224,228,9)">ROPERTIES%LINRES")</span></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(159,20,16);background-color:rgb(215,211,183)"><span style="font-variant-ligatures:no-common-ligatures"> <span class="gmail-Apple-converted-space"> </span>CALL response_equation</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(133,0,2);background-color:rgb(29,226,223)">(</span><span style="font-variant-ligatures:no-common-ligatures">qs_env, p_env,ex_env%cpmos,unit_nr,lr</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);background-color:rgb(224,228,9)">_section=linres_section</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);background-color:rgb(29,226,223)">)</span></p><br>also initializing the variable at the beginning of excited_state_energy subroutine: </div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34);background-color:rgb(215,211,183)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(20,152,2)">TYPE</span><span style="font-variant-ligatures:no-common-ligatures">(section_vals_type),<span class="gmail-Apple-converted-space"> </span></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(20,152,2)">POINTER</span><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"> </span> <span class="gmail-Apple-converted-space"> </span>:: linres_secti</span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);background-color:rgb(224,228,9)">on</span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"><br>You can also use my branch maxiter which I just generated and download it from GitHub. </span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">However, I would also consider modifying your settings. As far as I know, CENTER_COORDINATES should be used in combination with molecules and not periodic systems. Also you could maybe check convergence of grids for your system etc.</span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">I hope this helps, again please excuse the inconvenience and let me know if I can help with any further questions.</span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">Best reagrds</span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">Anna</span></p></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am So., 4. Sept. 2022 um 10:38 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"><p>Dear Anna,</p><p>Thank you very much for your reply! I have been added the MAX_ITER keyword (default : 50) in the LINRES section and set the value 300. But it didn't change the maximun number of excited stated forces iterations. </p> &PROPERTIES<br> &TDDFPT <br> KERNEL FULL <br> NSTATES 5<br> MAX_ITER 300 <br> CONVERGENCE [eV] 1E-6<br> RKS_TRIPLETS .F.<br> &DIPOLE_MOMENTS<br> DIPOLE_FORM BERRY<br> &END DIPOLE_MOMENTS<br> &XC <br> &XC_FUNCTIONAL PBE <br> &END XC_FUNCTIONAL <br> &END XC <br> &END TDDFPT<br> <br> &LINRES<br> MAX_ITER 300<br> &END LINRES<br> &END PROPERTIES<br>&END FORCE_EVAL<br><div><br></div><div><br></div><div> 87 PCG F 0.40E-01 0.0000000203 1189.10<br> 88 PCG F 0.15E-01 0.0000000073 1202.69<br> 89 PCG F 0.32E-01 0.0000000106 1216.32<br> 90 PCG F 0.30E-01 0.0000000073 1230.02<br> 91 PCG F 0.24E-01 0.0000000145 1243.78<br> 92 PCG F 0.26E-01 0.0000000052 1257.48<br> 93 PCG F 0.81E-01 0.0000000051 1271.12<br> 94 PCG F 0.71E-01 0.0000000069 1284.73<br> 95 PCG F 0.30E-01 0.0000000066 1298.31<br> 96 PCG F 0.38E-01 0.0000000046 1311.90<br> 97 PCG F 0.82E-01 0.0000000042 1325.66<br> 98 PCG F 0.44E-01 0.0000000064 1339.29<br> 99 PCG F 0.25E-01 0.0000000046 1352.89<br> 100 PCG F 0.23E-01 0.0000000068 1366.48<br> The linear solver didn't converge! Maximum number of iterations reached.<br> DEBUG:: Pz*dT 0.00157382 0.00048231 0.00736383<br> DEBUG:: Pz*dHppl -0.00008937 -0.00004994 -0.00067884<br> DEBUG:: Pz*dHppnl -0.00001782 0.00017519 0.00369994<br> DEBUG:: Force Pz*dHcore 0.00146663 0.00060756 0.01038493<br> DEBUG:: Pz*dVhxc -0.00331493 -0.00167409 -0.01979951<br> DEBUG:: Vh(rhoz)*dncore -0.00513353 -0.00008315 -0.02284556<br> DEBUG:: Pin*dK*rhoz 0.00716620 0.00070356 0.02667802<br> DEBUG:: Force Pin*V(rhoz) -0.00128226 -0.00105368 -0.01596705<br> DEBUG:: Wz*dS -0.00140176 0.00003803 -0.00036498<br> DEBUG:: Response Force -0.00121739 -0.00040810 -0.00594710<br> DEBUG:: Total Force -0.00121739 -0.00040810 -0.00594710<br></div><div><p>Best regards</p><p> </p><p>Yan Huang</p></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年9月4日星期日 UTC+8 08:01:07<<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>there is a MAX_ITER keyword in the LINRES section of the PROPERTIES section (and also in the TDDFPT section). </div><div>The number of max SCF cycles in OUTER_SCF should be chosen as large as needed and in the inner SCF the number should be smaller, so the other way around.</div><div>Maybe one could also try different optimizers like DIIS.</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 Sa., 3. Sept. 2022 um 11:52 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"><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<<a 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"><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 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" rel="nofollow" target="_blank">opt-pos-1.xyz</a> file. I want to know if the <a href="http://opt-pos-1.xyz" rel="nofollow" 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 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">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> <p></p></blockquote></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"> -- <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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/04c2649f-9a63-4d7a-ba69-295901a7482en%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/04c2649f-9a63-4d7a-ba69-295901a7482en%40googlegroups.com</a>.<br> </blockquote></div> </blockquote></div></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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></blockquote></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"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/674eb227-d64e-4b6e-bd40-c83fe4d8e11an%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/674eb227-d64e-4b6e-bd40-c83fe4d8e11an%40googlegroups.com</a>.<br> </blockquote></div></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 rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></blockquote></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"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ad1dd997-c301-4866-979e-93a41e699d98n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/ad1dd997-c301-4866-979e-93a41e699d98n%40googlegroups.com</a>.<br> </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" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/be5b6b75-f714-46db-b23d-74e1337e7c9dn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/be5b6b75-f714-46db-b23d-74e1337e7c9dn%40googlegroups.com</a>.<br> </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/CACM8JB%3DKDp68WXJexUEgj%3Dwk1ZKKO32zzL2_XSqedkRTZY%2BvvA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JB%3DKDp68WXJexUEgj%3Dwk1ZKKO32zzL2_XSqedkRTZY%2BvvA%40mail.gmail.com</a>.<br />