[CP2K-user] [CP2K:20901] Re: CELL_OPT stops running right before SCF cycle

[Michela Benazzi]

Hi Margherita, so sorry to reply late. I missed this email

You have 426 atoms, it seems to be a pretty big system. You are also using 
double zeta for all of your elements, but I am not familiar with your other 
settings. Any chance you can run a computationally cheaper job? Using 
single zeta quality for the equilibration run (along with "cheaper" 
settings like a higher timestep, etc), then  after convergence run 
production with double zeta.

Let me know :)

Michela

On Friday, November 15, 2024 at 4:53:59 AM UTC-5 Margherita wrote:

> Hi Michela, 
> I have attached the input and the trajectory file. 
> I have also attached the output file to show exactly where the calculation 
> stops. 
> This structure was previously relaxed with GEO_OPT and now I am running 
> CELL_OPT to get the correct cell size in Z. 
>
> Thank you and best regards, 
> Margherita 
>
> Il giorno giovedì 14 novembre 2024 alle 14:35:17 UTC Michela Benazzi ha 
> scritto:
>
>> 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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