[CP2K-user] [CP2K:21180] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional
Raphaël Rullan
raphael.rullan at gmail.com
Thu Feb 20 09:45:32 UTC 2025
Dear CP2K users,
Sorry for bothering you again with this topic but I did not find any
answers yet despite the many attempts. Does anyone have an idea of what
could be the problem?
I also would like to raise another issue I encountered while running
RKS_TRIPLETS calculations. For PBE and PBE0 I have no issue but as soon as
I try B3LYP or CAM-B3LYP it stopped with a scary error message (presented
below). Does anyone encountered this issue and maybe have an idea about how
to deal with it ? I don't think that the memory issue comes from my
computer.
Thank you very much,
Best regards,
Raphael Rullan
==== backtrace (tid: 253750) ====
0 0x0000000000013140 __funlockfile() :0
1 0x0000000002e7078c __xc_MOD_xc_calc_2nd_deriv_analytical._omp_fn.90()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/xc.F90:2766
2 0x0000000000015076 GOMP_parallel()
/applis/PSMN/debian11/Lake/build/GCCcore/12.3.0/system-system/gcc-12.3.0/stage3_obj/x86_64-pc-linux-gnu/libgomp/../../../libgomp/parallel.c:178
3 0x0000000000015076 GOMP_parallel_end()
/applis/PSMN/debian11/Lake/build/GCCcore/12.3.0/system-system/gcc-12.3.0/stage3_obj/x86_64-pc-linux-gnu/libgomp/../../../libgomp/parallel.c:140
4 0x0000000000015076 GOMP_parallel()
/applis/PSMN/debian11/Lake/build/GCCcore/12.3.0/system-system/gcc-12.3.0/stage3_obj/x86_64-pc-linux-gnu/libgomp/../../../libgomp/parallel.c:179
5 0x0000000002ea830d __xc_MOD_xc_calc_2nd_deriv_analytical()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/xc.F90:2766
6 0x000000000274b877
__qs_tddfpt2_operators_MOD_tddfpt_apply_xc_analytic()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_operators.F90:378
7 0x000000000274d82a __qs_tddfpt2_operators_MOD_tddfpt_apply_xc()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_operators.F90:248
8 0x0000000002615a53 __qs_tddfpt2_fhxc_MOD_fhxc_kernel()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_fhxc.F90:261
9 0x00000000024a9f4e
__qs_tddfpt2_eigensolver_MOD_tddfpt_davidson_solver()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_eigensolver.F90:378
10 0x00000000024a9f4e
__qs_tddfpt2_eigensolver_MOD_tddfpt_davidson_solver()
/Xnfs/chimie/debian11/cp2k/2023.2/src/qs_tddfpt2_eigensolver.F:769
11 0x00000000021b3a80 __qs_tddfpt2_methods_MOD_tddfpt_energies()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_methods.F90:952
12 0x00000000021b7ea2 __qs_tddfpt2_methods_MOD_tddfpt()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_tddfpt2_methods.F90:339
13 0x00000000016748b3 __qs_energy_utils_MOD_qs_energies_properties()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_energy_utils.F90:157
14 0x0000000000d78a53 __qs_energy_MOD_qs_energies()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/qs_energy.F90:136
15 0x0000000000bc66ff
__force_env_methods_MOD_force_env_calc_energy_force()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/force_env_methods.F90:256
16 0x0000000000803cfb __cp2k_runs_MOD_cp2k_run.constprop.0()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/cp2k_runs.F90:355
17 0x0000000000806793 __cp2k_runs_MOD_run_input()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/cp2k_runs.F90:997
18 0x00000000007f9023 MAIN__()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/cp2k.F90:379
19 0x0000000000491cad main()
/Xnfs/chimie/debian11/cp2k/2023.2/obj/local/psmp/cp2k.F90:44
20 0x0000000000023d7a __libc_start_main() ./csu/../csu/libc-start.c:308
21 0x00000000007f750a _start() ???:0
=================================
==== backtrace (tid: 253743) ====
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Le lundi 13 janvier 2025 à 18:15:16 UTC+1, Raphaël Rullan a écrit :
> Dear CP2K users,
> Sorry for bothering you again. I observed a particularly strange issue
> while running a TDDFT calculation. The calculation seems to be running just
> fine, the SCF part converged and the energies of the orbitals seem fine.
> The TDDFT part start, the guess seems consistent with the HOMO-LUMO gap and
> it starts to converge. At some point a new excitation appears with a
> negative energy (see below and .out). I don't understand why, and how I
> could fix this. I guess maybe the GS wavefunction is not fully converged
> but the code says so. Any idea ?
> The example below is from a TDDFT calculation using the wB97-XD functional
> with the 2023 CP2K release. However, I also observed this issue with the
> PBE0 functional with a different version of CP2K (2022).
>
> State Exc. energy (eV) Convergence (eV)
>
> 1 2.6610598 -3.1548E-01
>
> 2 2.6610618 -3.1548E-01
>
> 3 2.6610647 -3.1548E-01
>
> 4 3.9977385 -3.6060E-01
>
> 5 4.8783993 -5.6683E-01
>
> 6 4.8784003 -5.6683E-01
>
> 7 5.0410401 -5.2693E-01
>
> 8 5.0410451 -5.2693E-01
>
> 9 5.0410482 -5.2693E-01
>
> 10 5.4661866 -3.0007E-01
>
>
> 2 10573.8 2.0831E-02 0
>
>
> State Exc. energy (eV) Convergence (eV)
>
> 1 2.6372645 -2.3795E-02
>
> 2 2.6376604 -2.3401E-02
>
> 3 2.6378627 -2.3202E-02
>
> 4 3.9549216 -4.2817E-02
>
> 5 4.6556179 -2.2278E-01
>
> 6 4.6556197 -2.2278E-01
>
> 7 4.9364090 -1.0463E-01
>
> 8 4.9401741 -1.0087E-01
>
> 9 4.9418617 -9.9187E-02
>
> 10 5.3915938 -7.4593E-02
>
>
> 3 9342.6 8.1871E-03 0
>
>
> State Exc. energy (eV) Convergence (eV)
>
> 1 2.6348592 -2.4052E-03
>
> 2 2.6362756 -1.3847E-03
>
> 3 2.6365731 -1.2896E-03
>
> 4 3.9509578 -3.9639E-03
>
> 5 4.5793122 -7.6306E-02
>
> 6 4.5793141 -7.6306E-02
>
> 7 4.9300251 -6.3839E-03
>
> 8 4.9328265 -7.3477E-03
>
> 9 4.9344891 -7.3726E-03
>
> 10 5.3743071 -1.7287E-02
>
>
> 4 9335.0 2.8042E-03 0
>
>
> State Exc. energy (eV) Convergence (eV)
>
> 1 -68.5095683 -7.1144E+01
>
> 2 2.6342572 -2.0185E-03
>
> 3 2.6345047 -2.0684E-03
>
> 4 2.6362695 -1.3147E+00
>
> 5 3.9507303 -6.2858E-01
>
> 6 4.5663465 -1.2968E-02
>
> 7 4.5663508 -3.6367E-01
>
> 8 4.9201774 -1.2649E-02
>
> 9 4.9229758 -1.1513E-02
>
> 10 4.9321820 -4.4213E-01
>
>
> Thank you very much,
> Have a good day,
> Best regards
> Raphael Rullan
>
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