[CP2K-user] [CP2K:19820] Periodit TD-DFT calculation failing : CPASSERT Failed

[Maxime Hodée]

Well that was easy !
Thanks a lot for your help !

Le vendredi 26 janvier 2024 à 14:31:16 UTC+1, Jürg Hutter a écrit :

> Hi
>
> you cannot use k-points and/or SMEARING with TDDFT.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Maxime 
> Hodée <maxime... at gmail.com>
> 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
>
>
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