/
argon-vdW-DF2.inp
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argon-vdW-DF2.inp
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&GLOBAL
PROJECT argon
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 200
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 3
EPS_SCF 1.0e-6
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86
&END LIBXC
&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 100
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.3 5.3 5.3
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
SCALED .TRUE.
Ar 0.0 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH-q8
POTENTIAL GTH-PADE-q8
&END
&END SUBSYS
&END FORCE_EVAL