<div>Well that was easy !</div><div>Thanks a lot for your help ! </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Le vendredi 26 janvier 2024 à 14:31:16 UTC+1, Jürg Hutter a écrit : </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi you cannot use k-points and/or SMEARING with TDDFT. regards JH ________________________________________ From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Maxime Hodée <<a href data-email-masked rel="nofollow">maxime...@gmail.com</a>> Sent: Friday, January 26, 2024 2:24 PM To: cp2k Subject: [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed Dear all, I am a new user of CP2K, and I am trying to learn by testing various calculation Right now, I want to calculate the UV-Vis absorption of a perodic anthracene crystal. In a prior calculation I successfully optimized the cell parameters, but I am having trouble doing the TD-DFT calculation. I followed the indications given on the CP2K website, however after the SCF optimization, the calculations crashes instantly with this error : ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ qs_tddfpt2_methods.F:619 * ******************************************************************************* ===== Routine Calling Stack ===== 4 tddfpt 3 qs_energies_properties 2 qs_energies 1 CP2K My input file is (sorry for the long text) : &GLOBAL PRINT_LEVEL medium WALLTIME 259000 EXTENDED_FFT_LENGTHS .TRUE. RUN_TYPE ENERGY PREFERRED_DIAG_LIBRARY SL &END GLOBAL &FORCE_EVAL METHOD Quickstep &PROPERTIES &TDDFPT KERNEL FULL NSTATES 5 MAX_ITER 100 CONVERGENCE [eV] 1.0e-7 RKS_TRIPLETS F &DIPOLE_MOMENTS DIPOLE_FORM BERRY &END DIPOLE_MOMENTS &END TDDFPT &END PROPERTIES STRESS_TENSOR ANALYTICAL &PRINT &STRESS_TENSOR ON &END STRESS_TENSOR &FORCES ON &END FORCES &END PRINT &SUBSYS &CELL ABC 8.531 5.946 11.164 ALPHA_BETA_GAMMA 90.01 124.98 90.00 PERIODIC XYZ SYMMETRY NONE MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY MULTIPLE_UNIT_CELL 1 1 1 COORD_FILE_FORMAT PDB COORD_FILE_NAME input.pdb &GENERATE REORDER &END GENERATE &END TOPOLOGY &KIND H POTENTIAL GTH-PBE BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1 BASIS_SET AUX_FIT admm-tzp-q1 &END KIND &KIND C POTENTIAL GTH-PBE BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4 BASIS_SET AUX_FIT admm-tzp-q4 &END KIND &END SUBSYS &DFT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE 0 BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH BASIS_SET_FILE_NAME BASIS_ADMM_UZH &MGRID REL_CUTOFF 30 NGRIDS 4 CUTOFF 400 &END MGRID &QS EXTRAPOLATION_ORDER 3 EXTRAPOLATION ASPC EPS_DEFAULT 1e-10 &END QS &XC &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL REFERENCE_FUNCTIONAL PBE SCALING 0.0 R_CUTOFF 10.0 PARAMETER_FILE_NAME ./dftd3.dat TYPE DFTD3 &END PAIR_POTENTIAL &END VDW_POTENTIAL &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION ORIG &END PBE &END XC_FUNCTIONAL &XC_GRID USE_FINER_GRID FALSE XC_DERIV PW &END XC_GRID &END XC &KPOINTS SYMMETRY FALSE FULL_GRID .True. SCHEME MONKHORST-PACK 4 8 4 &END KPOINTS &POISSON PERIODIC XYZ POISSON_SOLVER PERIODIC &END POISSON &SCF ADDED_MOS 14 EPS_SCF 1e-06 MAX_SCF 400 SCF_GUESS ATOMIC &DIAGONALIZATION .TRUE. ALGORITHM STANDARD &END DIAGONALIZATION &PRINT &RESTART BACKUP_COPIES 0 &END RESTART &END PRINT &MIXING .TRUE. METHOD BROYDEN_MIXING BETA 1.25 ALPHA 0.2 NBUFFER 24 &END MIXING &SMEAR TRUE METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 300 &END SMEAR &END SCF &END DFT &END FORCE_EVAL I would be really greatful if I could have help regarding this issue Thanks in advance for your help, Maxime Hodée -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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