[CP2K-user] [CP2K:19439] CPASSERT failed in dipole calculations

[Diego López]

Dear CP2K users,

I want to calculate the IR spectra of a organic molecule adsorbed on a 
Au(111) slab. I optimized the structure with a tight SCF convergence and 
tight force threshold. The problem occurs when I run 
the VIBRATIONAL_ANALYSIS calculation (using &PROPERTIES&LINRES&POLAR 
PERIODIC_DIPOLE_OPERATOR TRUE) and I can read at the end of the output:
*******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                             CPASSERT failed                       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                 
qs_linres_methods.F:730 *
 *******************************************************************************


 ===== Routine Calling Stack =====

           10 preortho
            9 linres_solver
            8 polar_response
            7 linres_calculation_low
            6 qs_energies_properties
            5 qs_energies
            4 qs_forces
            3 rep_env_calc_e_f
            2 ms_vb_anal
            1 CP2K

The input is the same as the other runs that I used, so I am wondering how 
could I overcome this problem?

Thanks in advanced.

Best regards,
Diego

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2d7425c7-4b9c-405a-a81c-f893ca48c5fen%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231027/64cc1033/attachment-0001.htm>