Setting correct cutoff/convergence criteria

ashish dabral ashishd... at gmail.com
Thu Jul 6 18:36:18 CEST 2017


Hi,

I am using cp2k for geometry optimization (GEO_OPT only). I have a system 
with almost 300 atoms(40x25x11 CELL). Even though cp2k is really fast, it 
seems
like here it is taking too much time as I have to wait almost 2 weeks to 
get it to converge with 12 cores (it does converge!) and a gamma point 
calculation.
I am wondering if my cut-off/convergence values are ok. I realized that the 
GEO_OPT parameter section was missing in the MOTION section but I assume
then that the default values were used. There is a variety of atoms in the 
complex (Si, C, Mo, Br etc.). Is it normal then, given the below setup, to 
consume 
so much time? A complete input is not possible to attach but I am attaching 
the file showing different parameters: 

&FORCE_EVAL
  METHOD QS
   &DFT
    MULTIPLICITY  1
    CHARGE  0
    BASIS_SET_FILE_NAME /BASIS_MOLOPT
    POTENTIAL_FILE_NAME /GTH_POTENTIALS
*    SURFACE_DIPOLE_CORRECTION TRUE*
*    SURF_DIP_DIR Z*
    &QS
      METHOD GPW
      EXTRAPOLATION USE_GUESS
    &END QS
    &MGRID
      CUTOFF 900
      REL_CUTOFF 60
    &END MGRID
    &PRINT
      &MO OFF
      &END MO
       &PDOS DEBUG 
          NLUMO 5
       &END PDOS
    &END PRINT
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 400
      ADDED_MOS 200
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING T
        NBUFFER 4
        BETA 1.25
        ALPHA 0.2
        METHOD BROYDEN_MIXING
      &END MIXING
      &PRINT
        &RESTART ON
        &END RESTART
      &END PRINT
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
       * &PBE*
*          PARAMETRIZATION ORIG*
*        &END PBE*
      &END XC_FUNCTIONAL
      *&VDW_POTENTIAL                                                       
                              *
*        POTENTIAL_TYPE PAIR_POTENTIAL                                     
                                  *
*        &PAIR_POTENTIAL                                                   
                                                 *
*            TYPE DFTD3                                                     
                             *
*            REFERENCE_FUNCTIONAL PBE                                       
                                *
*            R_CUTOFF  10.0                                                 
                                  *
*            PARAMETER_FILE_NAME /dftd3.dat                       *
*            SCALING 0.0                                                   
                                      *
*        &END PAIR_POTENTIAL                                               
                                       *
*      &END VDW_POTENTIAL *
    &END XC
  &END DFT
  &PRINT
      &STRESS_TENSOR ON
      &END STRESS_TENSOR
      &FORCES ON
      &END FORCES
  &END PRINT 
&END FORCE_EVAL
&MOTION
    &CELL_OPT
      OPTIMIZER BFGS
      MAX_DR 0.005
      MAX_ITER 100
      EXTERNAL_PRESSURE 0
      MAX_FORCE 0.0004
      RMS_DR 0.002
      PRESSURE_TOLERANCE 100
      RMS_FORCE 0.001
      TYPE DIRECT_CELL_OPT
    &END CELL_OPT                  
  &PRINT 
      &TRAJECTORY
          FORMAT PDB
      &END TRAJECTORY
  &END PRINT
&END MOTION               

Thanks for any inputs.

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