[CP2K-user] [CP2K:16394] cp2k/8.2 and TD-DFT restart

Mohamed Madjet m.madjet at gmail.com
Mon Dec 20 12:13:07 UTC 2021


Hi, 
 I am using cp2k/8.2 and want to compute TDDFT excited states properties 
along the MD trajectory. To speed up the calculation, a guess for the tdwfn 
from the previous step is used  by setting RESTART .True., but this does 
not work with the new cp2k version (8.2).
I am getting the following error message:
 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                             CPASSERT failed                       
   *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                       
 input/input_section_types.F:1038 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            5 tddfpt_read_restart
            4 tddfpt
            3 qs_energies_properties
            2 qs_energies
            1 CP2K
-------------------------------------------------------------------------------------
I am using the following section in the input file:
    &PROPERTIES
    &TDDFPT
       NSTATES     20             # number of excited states
       MAX_ITER    200           # maximum number of Davidson iterations
       CONVERGENCE [eV] 1.0e-5   # convergence on maximum energy change 
between iterations
       &MGRID
          CUTOFF 300 # separate cutoff for TDDFPT calc
       &END
       RESTART    .True.
    WFN_RESTART_FILE_NAME RESTART.tdwfn
      
    &END TDDFPT
--------------------------------------------------------------------------------

Any idea how to solve this issue ?
Thanks

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