[CP2K-user] Grimme Dispersion with SCC DFTB

njust... at gmail.com njust... at gmail.com
Mon Jan 21 05:46:31 CET 2019


hello,

Do you have any idea on how to set the D3_SCALING parameters?  I use CP2K 
to optimize the crystal structure, but I didn't find the reference on how 
to set the Grimme D3 correction.

在 2018年5月7日星期一 UTC+8下午7:07:00,Jan-Niclas Luy写道:
>
>
>
>
>
> *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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