[CP2K-user] [CP2K:21187] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional
Jürg Hutter
hutter at chem.uzh.ch
Fri Feb 21 15:14:39 UTC 2025
Hi
can you provide a sample input file that triggers the error?
regards
JH
________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Raphaël Rullan <raphael.rullan 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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