X-RAY DIFFRACTION SPECTRUM: CPASSERT failed

[shreya singh]

Dear CP2K developers and users

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.

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

[Krack Matthias (PSI)]

Hi

 

The implementation works only for orthorhombic cells. The error message is indeed not very informative.

 

Best

 

Matthias

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[shreya singh]

Thanks Matthias for the explanation.