[CP2K-user] [CP2K:17538] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed

[shreya singh]

Thanks Matthias for the explanation.

On Tuesday, August 23, 2022 at 12:13:00 AM UTC+5:30 Matthias Krack wrote:

> Hi
>
>  
>
> The implementation works only for orthorhombic cells. The error message is 
> indeed not very informative.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> shreya singh <shrsi... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Sunday, 21 August 2022 at 15:22
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17524] X-RAY DIFFRACTION SPECTRUM: CPASSERT failed
>
>  
>
> 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
>
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