Thanks Matthias for the explanation.<div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, August 23, 2022 at 12:13:00 AM UTC+5:30 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi The implementation works only for orthorhombic cells. The error message is indeed not very informative. Best Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of shreya singh <<a href data-email-masked rel="nofollow">shrsi...@gmail.com</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Sunday, 21 August 2022 at 15:22 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:17524] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed </div> <div> </div> 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 calculate_rhotot_elec_gspace, which I am not sure what it means. Any help in resolving this issue will be highly appreciated. <div> </div> <div> </div> <div> X-RAY DIFFRACTION SPECTRUM The coherent X-ray diffraction spectrum is written to the file: CarbonNitride-xrd-1_0.dat ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ xray_diffraction.F:605 * ******************************************************************************* ===== Routine Calling Stack ===== 7 calculate_rhotot_elec_gspace 6 xray_diffraction_spectrum 5 qs_scf_post_xray 4 scf_post_calculation_gpw 3 qs_energies 2 qs_forces 1 CP2K </div> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a704b7f3-e027-4714-8754-975a11e2d26fn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/a704b7f3-e027-4714-8754-975a11e2d26fn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1661413730495000&usg=AOvVaw2-znI9UzbfRTLRaA1JJOzw"> https://groups.google.com/d/msgid/cp2k/a704b7f3-e027-4714-8754-975a11e2d26fn%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ba11fd8e-6f5c-4331-bae4-7e7de2be167cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ba11fd8e-6f5c-4331-bae4-7e7de2be167cn%40googlegroups.com</a>.