[CP2K-user] CPASSERT failed

Evelyn Navarro easa... at gmail.com
Tue Mar 23 09:33:46 UTC 2021


Hello,All 
  I am a beginner.I know there are mistakes in my files. I dealt with the 
problems according to the advice of the official website, but it didn't 
work.I wonder what the problem is.  The error is CPASSERT failed 
&FORCE_EVAL
  &DFT
   &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
     &MT
        ALPHA 7.0
        REL_CUTOFF 1.2
      &END MT
   &END POISSON
    &QS
     EPS_DEFAULT     1.0E-12
      WF_INTERPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      METHOD xTB
      &xTB
CHECK_ATOMIC_CHARGES  F
    DO_EWALD           T
        &PARAMETER
          DISPERSION_PARAMETER_FILE   dftd3.dat
        &END PARAMETER
      &END
    &END QS
    &SCF
     SCF_GUESS MOPAC
      EPS_SCF 1.0E-5
        MAX_SCF 500
          &MIXING
            METHOD BROYDEN_MIXING
            ALPHA 0.1
            BETA 1.5
            NBROYDEN 8
          &END MIXING
    &END
    &PRINT
       &MULLIKEN
        &EACH
         MD 1
        &END
         FILENAME Mulliken
       &END MULLIKEN
    &END
  &END DFT
 &SUBSYS
    &CELL
      ABC 18 29 3.3
    &END CELL
     &TOPOLOGY
    COORD_FILE_FORMAT PDB
    COORD_FILE_NAME mosse199nvt
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT mosse199nvt
 RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
 &MD
  ENSEMBLE NVT
    STEPS 100
    TIMESTEP  1
    TEMPERATURE 330.0
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON [wavenumber_t] 2000
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION

Best wishes,  
Evelyn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210323/0738e200/attachment.htm>


More information about the CP2K-user mailing list