[CP2K-user] [CP2K:20994] CPASSERT failed for Raman calculation by using HSE06+ADMM

[Jürg Hutter]

Hi

unfortunately, you cannot calculate periodic dipole moments (with Berry phase operator) nor do
linear response calculations for systems with fractional occupations in CP2K.

best regards
JH

________________________________________
From: 'Wang Kai' via cp2k <cp2k at googlegroups.com>
Sent: Friday, December 20, 2024 3:13 PM
To: cp2k
Subject: [CP2K:20992] CPASSERT failed for Raman calculation by using HSE06+ADMM

Hi,

I need to calculate the Raman spectrum with the HSE06+ADMM hybrid functional and find the linear response one step later to report an error:

POLAR| Response to the perturbation operator Berry phase_x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  ------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.0106832400       26.64

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/                             CPASSERT failed                          *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                               xc/xc_rho_set_types.F:321 *
 *******************************************************************************


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

           12 xc_calc_2nd_deriv_analytical
           11 xc_calc_2nd_deriv
           10 apply_xc_admm
            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
What problem could there be? Thank you for any help or suggestions.The inp file and output file are attached.

Best regrads,

Wang

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