Dear CP2K developers and users<div>While trying to simulate XRD spectrum of my crystal structure (input file attached), I am getting the following error. Calculation fails at 

<b>calculate_rhotot_elec_gspace, </b>which I am not sure what it means. Any help in resolving this issue will be highly appreciated.<br><div><br></div><div><br></div><div>X-RAY DIFFRACTION SPECTRUM<br><br>  The coherent X-ray diffraction spectrum is written to the file:<br><br>  CarbonNitride-xrd-1_0.dat<br><br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                  xray_diffraction.F:605 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br>            7 calculate_rhotot_elec_gspace<br>            6 xray_diffraction_spectrum<br>            5 qs_scf_post_xray<br>            4 scf_post_calculation_gpw<br>            3 qs_energies<br>            2 qs_forces<br>            1 CP2K<br></div></div>

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