<div>Dear all,</div><div>I am a new user of CP2K, and I am trying to learn by testing various calculation</div><div>Right now, I want to calculate the UV-Vis absorption of a perodic anthracene crystal.</div><div>In a prior calculation I successfully optimized the cell parameters, but I am having trouble doing the TD-DFT calculation.</div><div><br /></div><div>I followed the indications given on the CP2K website, however after the SCF optimization, the calculations crashes instantly with this error :</div><div><br /></div><div> *******************************************************************************<br /> * ___ *<br /> * / \ *<br /> * [ABORT] *<br /> * \___/ CPASSERT failed *<br /> * | *<br /> * O/| *<br /> * /| | *<br /> * / \ qs_tddfpt2_methods.F:619 *<br /> *******************************************************************************<br /><br /><br /> ===== Routine Calling Stack ===== <br /><br /> 4 tddfpt<br /> 3 qs_energies_properties<br /> 2 qs_energies<br /> 1 CP2K</div><div><br /></div><div>My input file is (sorry for the long text) :</div><div><br /></div><div>&GLOBAL<br /> PRINT_LEVEL medium<br /> WALLTIME 259000<br /> EXTENDED_FFT_LENGTHS .TRUE.<br /> RUN_TYPE ENERGY<br /> PREFERRED_DIAG_LIBRARY SL<br />&END GLOBAL<br />&FORCE_EVAL<br /> METHOD Quickstep<br /><span style="white-space: pre;"> </span>&PROPERTIES<br /><span style="white-space: pre;"> </span> &TDDFPT<br /><span style="white-space: pre;"> </span> KERNEL FULL<br /><span style="white-space: pre;"> </span> NSTATES 5<br /><span style="white-space: pre;"> </span> MAX_ITER 100<br /><span style="white-space: pre;"> </span> CONVERGENCE [eV] 1.0e-7<br /><span style="white-space: pre;"> </span> RKS_TRIPLETS F<br /><span style="white-space: pre;"> </span> &DIPOLE_MOMENTS<br /><span style="white-space: pre;"> </span> DIPOLE_FORM BERRY<br /><span style="white-space: pre;"> </span> &END DIPOLE_MOMENTS <br /><span style="white-space: pre;"> </span>&END TDDFPT<br /><span style="white-space: pre;"> </span>&END PROPERTIES<br /> STRESS_TENSOR ANALYTICAL<br /> &PRINT<br /> &STRESS_TENSOR ON<br /> &END STRESS_TENSOR<br /> &FORCES ON<br /> &END FORCES<br /> &END PRINT<br /> &SUBSYS<br /> &CELL<br /> ABC 8.531 5.946 11.164 <br /> ALPHA_BETA_GAMMA 90.01 124.98 90.00<br /> PERIODIC XYZ<br /> SYMMETRY NONE<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> &END CELL<br /> &TOPOLOGY<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> COORD_FILE_FORMAT PDB<br /> COORD_FILE_NAME input.pdb<br /> &GENERATE<br /> REORDER<br /> &END GENERATE<br /> &END TOPOLOGY<br /> &KIND H<br /> POTENTIAL GTH-PBE<br /> BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1<br /> BASIS_SET AUX_FIT admm-tzp-q1<br /> &END KIND<br /> &KIND C<br /> POTENTIAL GTH-PBE<br /> BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4<br /> BASIS_SET AUX_FIT admm-tzp-q4<br /> &END KIND<br /> &END SUBSYS<br /> &DFT<br /> POTENTIAL_FILE_NAME GTH_POTENTIALS<br /> CHARGE 0<br /> BASIS_SET_FILE_NAME GTH_BASIS_SETS<br /> BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH<br /> BASIS_SET_FILE_NAME BASIS_ADMM_UZH<br /> &MGRID<br /> REL_CUTOFF 30<br /> NGRIDS 4<br /> CUTOFF 400<br /> &END MGRID<br /> &QS<br /> EXTRAPOLATION_ORDER 3<br /> EXTRAPOLATION ASPC<br /> EPS_DEFAULT 1e-10<br /> &END QS<br /> &XC<br /> &VDW_POTENTIAL<br /> POTENTIAL_TYPE PAIR_POTENTIAL<br /> &PAIR_POTENTIAL<br /> REFERENCE_FUNCTIONAL PBE<br /> SCALING 0.0<br /> R_CUTOFF 10.0<br /> PARAMETER_FILE_NAME ./dftd3.dat<br /> TYPE DFTD3<br /> &END PAIR_POTENTIAL<br /> &END VDW_POTENTIAL<br /> &XC_FUNCTIONAL PBE<br /> &PBE<br /> PARAMETRIZATION ORIG<br /> &END PBE<br /> &END XC_FUNCTIONAL<br /> &XC_GRID<br /> USE_FINER_GRID FALSE<br /> XC_DERIV PW<br /> &END XC_GRID<br /> &END XC<br /> &KPOINTS<br /> SYMMETRY FALSE<br /> FULL_GRID .True.<br /> SCHEME MONKHORST-PACK 4 8 4<br /> &END KPOINTS<br /> &POISSON<br /> PERIODIC XYZ<br /> POISSON_SOLVER PERIODIC<br /> &END POISSON<br /> &SCF<br /> ADDED_MOS 14<br /> EPS_SCF 1e-06<br /> MAX_SCF 400<br /> SCF_GUESS ATOMIC<br /> &DIAGONALIZATION .TRUE.<br /> ALGORITHM STANDARD<br /> &END DIAGONALIZATION<br /> &PRINT<br /> &RESTART<br /> BACKUP_COPIES 0<br /> &END RESTART<br /> &END PRINT<br /> &MIXING .TRUE.<br /> METHOD BROYDEN_MIXING<br /> BETA 1.25<br /> ALPHA 0.2<br /> NBUFFER 24<br /> &END MIXING<br /> &SMEAR TRUE<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /> &END SCF<br /> &END DFT<br />&END FORCE_EVAL</div><div><br /></div><div>I would be really greatful if I could have help regarding this issue</div><div><br /></div><div>Thanks in advance for your help,</div><div>Maxime Hodée<br /></div><div><br /></div>
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