&KIND Al
ELEMENT Al
BASIS_SET DZVP-MOLOPT-SR-GTH-q3
POTENTIAL GTH-PBE
&END KIND
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE
&END KIND
&KIND K
ELEMENT K
BASIS_SET DZVP-MOLOPT-SR-GTH-q9
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME Gr_0L_vdw-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value
EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used
EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
&END QS
&POISSON
PERIODIC XY #Direction(s) of PBC for calculating electrostatics
PSOLVER MT #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL
&GGA_X_RPW86
&END GGA_X_RPW86
&PW92
&END PW92
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE LMKLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
CUTOFF 400
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID