[CP2K-user] M06-2X - Input correct?

Frederick Stein nwfr... at googlemail.com
Thu Sep 24 08:11:18 UTC 2020


Hi Stacey,

For all hybrid functionals, you have to specify a Hartree-Fock section. For 
the M06-2X functional, it would look like 

      &HF 
       FRACTION 0.54
       &SCREENING 
         EPS_SCHWARZ 1.0E-8 # Determines accuracy
         SCREEN_ON_INITIAL_P FALSE 
       &END 
       &MEMORY 
         MAX_MEMORY 3000 # Depends on the available memory
         EPS_STORAGE_SCALING 0.1 
       &END 
       &INTERACTION_POTENTIAL 
# For non-periodic calculations, uncomment the following line
#         POTENTIAL_TYPE COULOMB
# For periodic calculations, uncomment the following two lines and set the 
cutoff radius to roughly half the cell size
#         POTENTIAL_TYPE TRUNCATED
#         CUTOFF_RADIUS 5.0
       &END

Best,

Frederick
mdsi... at gmail.com schrieb am Mittwoch, 23. September 2020 um 21:49:43 
UTC+2:

> Hello,
>
> I would like to do a GAPW calculation using M06-2X for real time 
> propagation.  Is this the correct way to specify M06-2X?  I'm using CP2K 
> 7.1.  The input file works but I wanted to be sure that I don't need to 
> specify any HF parameters.
>
> Thanks,
> Stacey
>
>
> *********************************************************************
> @SET COORD_FILENAME water.xyz
>
> &GLOBAL
> PROJECT H2O_rtp
> RUN_TYPE RT_PROPAGATION
> PRINT_LEVEL HIGH
> &END GLOBAL
>
> &FORCE_EVAL
> METHOD Quickstep
>
> &DFT
> BASIS_SET_FILE_NAME EMSL_BASIS_SETS
> POTENTIAL_FILE_NAME POTENTIAL
>
> CHARGE 0
> MULTIPLICITY 1
>
> &REAL_TIME_PROPAGATION
> APPLY_DELTA_PULSE
> DELTA_PULSE_DIRECTION 1 0 0
> DELTA_PULSE_SCALE 0.001
> PERIODIC .FALSE.
> MAX_ITER 50
> MAT_EXP PADE
> EXP_ACCURACY 1.0E-10
> EPS_ITER 1.0E-9
> PROPAGATOR ETRS
> INITIAL_WFN SCF_WFN ! RT_RESTART
> &END REAL_TIME_PROPAGATION
>
> &PRINT
> &MOMENTS
> PERIODIC .FALSE.
> FILENAME dipole
> &END
> &END
>
> &QS
> METHOD GAPW
> EPS_DEFAULT 1.0E-8
> EXTRAPOLATION ASPC
>     &END QS
>
> &MGRID
> NGRIDS 5
> CUTOFF 400
> REL_CUTOFF 60
> &END MGRID
>
> &SCF
> MAX_SCF 50
> SCF_GUESS ATOMIC
> EPS_SCF 1E-7
> &END SCF
>
> &POISSON
> PERIODIC NONE
> POISSON_SOLVER WAVELET
> &END POISSON
>
> &XC
> &XC_FUNCTIONAL
> &LIBXC
> FUNCTIONAL MGGA_C_M06_2X
> &END LIBXC
> &LIBXC
> FUNCTIONAL HYB_MGGA_X_M06_2X 
> &END LIBXC
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 10.0 10.0 10.0
> ALPHA_BETA_GAMMA 90.000 90.000 90.000
> PERIODIC NONE
> &END CELL
> &TOPOLOGY
> COORD_FILE_FORMAT XYZ
> COORD_FILE_NAME ${COORD_FILENAME}
> &CENTER_COORDINATES
> &END CENTER_COORDINATES
> &END TOPOLOGY
>
> &KIND H
> ELEMENT H
> BASIS_SET 6-31Gxx
> POTENTIAL ALL
> &END KIND
>
> &KIND O
> ELEMENT O
> BASIS_SET 6-31Gxx
> POTENTIAL ALL
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
>
> &MOTION
> &MD
> TIMESTEP [au_t] 0.2
> STEPS 5
> &END MD
> &END MOTION
>
>
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