[CP2K-user] [CP2K:20898] Re: CELL_OPT stops running right before SCF cycle

[Michela Benazzi]

Hi Margherita, can you please attach your xyz and input files as well?

Thanks!

Michela

On Monday, November 11, 2024 at 5:44:37 AM UTC-5 Margherita wrote:

> Dear CP2K users, 
> I am trying to run CELL_OPT calculations. 
> The calculations start running correctly, but after one or a few steps it 
> stops without any warning or error message. I stops right before the next 
> SCF cycle. 
>
> This is the part of my input:
>
> &GLOBAL
>    PRINT_LEVEL MEDIUM
>    PROJECT_NAME interface
>    RUN_TYPE CELL_OPT
> &END GLOBAL
>
> &MOTION
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX xyz
>       LIST 256..325
>     &END FIXED_ATOMS
>   &END CONSTRAINT
>
>   &CELL_OPT
>     OPTIMIZER BFGS
>     TYPE DIRECT_CELL_OPT
>     KEEP_ANGLES   .TRUE. 
>     KEEP_SYMMETRY .TRUE.          
>   &END CELL_OPT
>
>   &GEO_OPT
>     TYPE MINIMIZATION
>     OPTIMIZER BFGS
>   &END GEO_OPT
> &END MOTION
>
> &FORCE_EVAL
>   METHOD QS
>   STRESS_TENSOR ANALYTICAL
>
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_SETS
>     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>     
>     &MGRID
>       NGRIDS 4
>       CUTOFF 300
>       REL_CUTOFF 60
>     &END MGRID
>
>     &QS
>       EPS_DEFAULT 1.0E-14
>     &END QS
>
>     &SCF
>       SCF_GUESS RESTART
>       EPS_SCF 1.0E-07
>       MAX_SCF 500
>       ADDED_MOS 1000
>       CHOLESKY INVERSE
>
>       &SMEAR ON
>      METHOD FERMI_DIRAC
>      ELECTRONIC_TEMPERATURE 300
>       &END SMEAR 
>
>       &DIAGONALIZATION
>      ALGORITHM STANDARD 
>       &END DIAGONALIZATION 
>
>       &MIXING 
>         METHOD BROYDEN_MIXING
>         ALPHA 0.1
>         BETA 0.5
>         NBROYDEN 8
>       &END MIXING
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>     &END XC
>
>   &END DFT 
>  .
>  .
>  .
> &END FORCE_EVAL
>
> The output file just stops like so:
>
>  Number of electrons:                                                     
>   2980
>  Number of occupied orbitals:                                             
>   1535
>  Number of molecular orbitals:                                             
>  2490
>
>  Number of orbital functions:                                             
>   6500
>  Number of independent orbital functions:                                 
>   6500
>
>  Parameters for the always stable predictor-corrector (ASPC) method:
>
>   ASPC order: 0
>
>   B(1) =   1.000000
>
>  Extrapolation method: ASPC
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy   
>  Change
>   
> ------------------------------------------------------------------------------
>
> The system is an interface between two solids and the cell contains 
> approximately 400 atoms. I am using cp2k-2023.2. Does anyone have any ideas 
> on why this might be happening and how to resolve the issue? 
> Thank you in advance, 
> Margherita 
>

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