[CP2K-user] CPASSERT failed

[Evelyn Navarro]

On Tuesday, March 23, 2021 at 5:33:46 PM UTC+8 Evelyn Navarro wrote:

> 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
>
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