Grimme Dispersion with SCC DFTB

Jan-Niclas Luy luyjan... at gmail.com
Mon May 7 11:06:59 UTC 2018





*Hello,I have a question regarding dispersion corrections for the SCC DFTB 
method implemented in CP2K.I tell the program to use Dispersion correction, 
but the line in the output shows only zeroes like:*

  Core Hamiltonian energy:                                     
-4.17194433927250
  Repulsive potential energy:                                   
0.07921577780740
  Electronic energy:                                            
0.02107155371499
  Dispersion energy:                                            
0.00000000000000

  Total energy:                                                
-4.07165700775011

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):               
-4.071657007750285

*My input for a simple water molecule looks like:*

&GLOBAL
  PROJECT H2O
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    &MGRID
      CUTOFF 500
    &END MGRID
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT    T
        DO_EWALD           T
        DISPERSION         
        &PARAMETER
          PARAM_FILE_PATH  /home/Luyj/test/cp2k510/data/DFTB/scc/
          PARAM_FILE_NAME  scc_parameter
          DISPERSION_PARAMETER_FILE /home/Luyj/test/cp2k510/data/dftd3.dat
          DISPERSION_TYPE D3
          #UFF_FORCE_FIELD  uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF
      MAX_SCF 30
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 12.4138 12.4138 12.4138
    &END CELL
    &COORD
      O      12.235322       1.376642      10.869880
      H      12.415139       2.233125      11.257611
      H      11.922476       1.573799       9.986994
    &END COORD
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &GEO_OPT
    TYPE MINIMIZATION
    MAX_DR    1.0E-03
    MAX_FORCE 1.0E-03
    RMS_DR    1.0E-03    
    RMS_FORCE 1.0E-03
    MAX_ITER 200
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS  0
      RESTART_LIMIT 9.0E-01
    &END CG
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX XYZ
      LIST 1
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION 


*Is something wrong with my input or is parameter set not supported?*

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