<div>Dear CP2K developers, <br></div><div><br></div><div>I have got the frequent error called "<b>CPASSERT failed</b>", I have gone through the discussions within the group to find solution but I could not solve the error! Whenever I remove the NO radical from the system and make comment some relative lines in input file it dose work properly for pure water. In- and output files are attached for both of the systems. I am using version 5.1of cp2k. I highly appreciate any help. <br></div><div><br></div><div><br></div><div>*******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                            qs_scf.F:785 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br>            6 init_scf_loop<br>            5 scf_env_do_scf<br>            4 qs_energies<br>            3 qs_forces<br>            2 qs_mol_dyn_low<br>            1 CP2K<br></div><div><br></div><div><br></div><div><br></div><div>Best regards, <br></div><div>Mohammad Ebrahim Izadi <br></div>

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