<div>Dear Anna, <br></div><div>Thank you so much for your input, I will update cp2k.</div><div>Best,</div><div>Mohamed<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, December 20, 2021 at 9:19:18 PM UTC+1 hehn...@gmail.com wrote:<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 Mohamed Madjet,<div><br></div><div>I think if you are taking the cp2k/8.2 release, it should be able to fix this by either switching to the newest master or by adding the following code lines </div><div><br></div><div><p><b>--- a/src/qs_tddfpt2_methods.F</b></p><p><b>+++ b/src/qs_tddfpt2_methods.F</b></p><p>@@ -158,6 +158,8 @@ CONTAINS</p><p> </p><p> NULLIFY (logger)</p><p> logger => cp_get_default_logger()</p><p>+ NULLIFY(tddfpt_section)</p><p>+ tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")</p><p> </p><p> ! input section print/xc</p><p> CALL tddfpt_input(qs_env, do_hfx, do_admm, xc_section, tddfpt_print_section)</p><p><b>diff --git a/src/qs_tddfpt2_restart.F b/src/qs_tddfpt2_restart.F</b></p><p><b>index 875be494e..c88303b44 100644</b></p><p><b>--- a/src/qs_tddfpt2_restart.F</b></p><p><b>+++ b/src/qs_tddfpt2_restart.F</b></p><p>@@ -174,6 +174,9 @@ CONTAINS</p><p> CALL timeset(routineN, handle)</p><p> </p><p> ! generate restart file name</p><p>+</p><p>+ CPASSERT(ASSOCIATED(tddfpt_section)) </p><p>+</p><p> CALL section_vals_val_get(tddfpt_section, "WFN_RESTART_FILE_NAME", n_rep_val=n_rep_val)</p><p><br></p><p>I hope this works,</p><p>best regards,</p><p>Anna<br></p></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a href data-email-masked rel="nofollow">m.ma...@gmail.com</a> schrieb am Montag, 20. Dezember 2021 um 13:13:07 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"><div>Hi, <br></div><div> I am using cp2k/8.2 and want to compute TDDFT excited states properties along the MD trajectory. To speed up the calculation, a guess for the tdwfn from the previous step is used by setting RESTART .True., but this does not work with the new cp2k version (8.2).</div><div> I am getting the following error message:<br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ input/input_section_types.F:1038 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br> 5 tddfpt_read_restart<br> 4 tddfpt<br> 3 qs_energies_properties<br> 2 qs_energies<br> 1 CP2K</div><div>-------------------------------------------------------------------------------------</div><div>I am using the following section in the input file:<br></div> &PROPERTIES<br> &TDDFPT<br> NSTATES 20 # number of excited states<br> MAX_ITER 200 # maximum number of Davidson iterations<br> CONVERGENCE [eV] 1.0e-5 # convergence on maximum energy change between iterations<br> &MGRID<br> CUTOFF 300 # separate cutoff for TDDFPT calc<br> &END<br> RESTART .True.<br> WFN_RESTART_FILE_NAME RESTART.tdwfn<br> <br><div> &END TDDFPT</div><div>--------------------------------------------------------------------------------</div><div><br></div><div>Any idea how to solve this issue ?<br></div><div>Thanks<br></div></blockquote></div></blockquote></div>
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