<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>

<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/5a7bf38f-dc1e-4526-be84-85ed659a6d49n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5a7bf38f-dc1e-4526-be84-85ed659a6d49n%40googlegroups.com</a>.<br />