[CP2K-user] [CP2K:21190] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional

[Raphaël Rullan]

Hi,
For the first issue about the negative values the input is provided in the 
first post. 
For the RKS_TRIPLETS issue please find attach the input and the necessary 
files (I can't upload the wfn file as it is too big, it is just a PBE 
calculation). 
Thank you very much,
Best regards.
Raphael Rullan
Le vendredi 21 février 2025 à 16:14:49 UTC+1, Jürg Hutter a écrit :

> Hi
>
> can you provide a sample input file that triggers the error?
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Raphaël Rullan <raphael... at gmail.com>
> Sent: Thursday, February 20, 2025 10:45 AM
> To: cp2k
> Subject: [CP2K:21180] Re: Issue with excitation energies (TDDFT) when 
> using the wB97XD functional
>
> 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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