[CP2K-user] [CP2K:21620] Re: CP2K Calculation Errors for IR and Raman Intensities with PBE0/B3LYP

[Frederick Stein]

Dear Yanyan,
I do not know you actual input file. But what should help in any case is to 
add ` 2ND_DERIV_ANALYTICAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC.html#CP2K_INPUT.FORCE_EVAL.DFT.XC.2ND_DERIV_ANALYTICAL> F` 
to your XC section. This switches to a numerical scheme to determine the 
required 2nd derivatives which is available for all functionals.
HTH,
Frederick

Yanyan Zhang schrieb am Dienstag, 1. Juli 2025 um 04:32:53 UTC+2:

> Hello CP2K community!  
>
>  I calculated the infrared and Raman intensities using the PBE functional.
>
> And now, I plan to use the hybrid functionals PBE0 and B3LYP to compute 
> the infrared and Raman intensities. The calculation starts normally, but 
> after some time, an error occurs.   
>
>  How can this be resolved?  
>
>  The error message is as follows:  
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/             derivatives bigger than 1 do not work correctly     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                       
> xc/xc_xwpbe.F:204 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>            15 xwpbe_lda_eval
>            14 xc_functional_eval
>            13 xc_rho_set_and_dset_create
>            12 xc_prep_2nd_deriv
>            11 qs_fxc_analytic
>            10 apply_op_2_dft
>             9 apply_op
>             8 linres_solver
>             7 polar_response
>             6 linres_calculation_low
>             5 qs_energies_properties
>             4 qs_energies
>             3 qs_forces
>             2 rep_env_calc_e_f
>             1 CP2K
>

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