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

[Jürg Hutter]

Hi

this error is triggered when two arrays have different dimensions.
Without more information, I can only guess that you are trying to
get dipole moments for a periodic system while using smearing of
electronic states. This combination of options is not possible.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Diego López <diego...@gmail.com>
Sent: Friday, October 27, 2023 1:55 PM
To: cp2k
Subject: [CP2K:19439] CPASSERT failed in dipole calculations

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