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

[mdsi...@gmail.com]

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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