[CP2K-user] [CP2K:20892] CELL_OPT stops running right before SCF cycle

Margherita maggie.burraschi at gmail.com
Mon Nov 11 10:44:37 UTC 2024


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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