[CP2K-user] [CP2K:19818] Periodit TD-DFT calculation failing : CPASSERT Failed

[Jürg Hutter]

Hi

you cannot use k-points and/or SMEARING with TDDFT.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Maxime Hodée <maxime.hodee8 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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