[CP2K-user] [CP2K:20992] CPASSERT failed for Raman calculation by using HSE06+ADMM
'Wang Kai' via cp2k
cp2k at googlegroups.com
Fri Dec 20 14:13:20 UTC 2024
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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