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dockonsurf / tests / cp2k.inp @ 96d422c7

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&GLOBAL
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  PRINT_LEVEL LOW
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  PROJECT_NAME molecule
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  RUN_TYPE GEO_OPT
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&END GLOBAL
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&MOTION
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  &GEO_OPT
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    OPTIMIZER BFGS
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    MAX_ITER 500
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  &END GEO_OPT
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&END MOTION
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&FORCE_EVAL
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  METHOD QS
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  STRESS_TENSOR ANALYTICAL
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  &DFT
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    BASIS_SET_FILE_NAME /home/cmartial/data/cp2k/BASIS_MOLOPT
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    POTENTIAL_FILE_NAME /home/cmartial/data/cp2k/GTH_POTENTIALS
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    UKS
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    PLUS_U_METHOD MULLIKEN_CHARGES
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    CHARGE 0
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    &SCF
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      MAX_SCF 500
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      EPS_SCF 1E-07
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      SCF_GUESS RESTART
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      CHOLESKY INVERSE
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      &OUTER_SCF ON
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        MAX_SCF 10
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        EPS_SCF 1.0E-7
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      &END OUTER_SCF
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      &OT
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        MINIMIZER CG
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        LINESEARCH 3PNT
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        PRECONDITIONER FULL_ALL
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      &END OT
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    &END SCF
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    &QS
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      EPS_DEFAULT 1.0E-09
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      MAP_CONSISTENT
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      EXTRAPOLATION PS
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      EXTRAPOLATION_ORDER 2
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    &END QS
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    &MGRID
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      NGRIDS 5
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      CUTOFF 400
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      REL_CUTOFF 50
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    &END MGRID
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    &XC
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      &XC_GRID
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        XC_SMOOTH_RHO NN50
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        XC_DERIV NN50_SMOOTH
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      &END XC_GRID
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      &XC_FUNCTIONAL PBE
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      &END XC_FUNCTIONAL
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      &VDW_POTENTIAL
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        POTENTIAL_TYPE PAIR_POTENTIAL
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        &PAIR_POTENTIAL
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          R_CUTOFF 10
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          TYPE DFTD3
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          PARAMETER_FILE_NAME /home/cmartial/data/cp2k/vdw/dftd3.dat
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          REFERENCE_FUNCTIONAL PBE
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          CALCULATE_C9_TERM T
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        &END PAIR_POTENTIAL
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      &END VDW_POTENTIAL
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    &END XC
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  &END DFT
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  &SUBSYS
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    &CELL
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      A     1.5382200000000003E+01    0.0000000000000000E+00    0.0000000000000000E+00
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      B    -7.6911000000000014E+00    1.3321380000000000E+01    0.0000000000000000E+00
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      C     0.0000000000000000E+00    0.0000000000000000E+00    2.6937889999999999E+01
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		&END CELL
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    &TOPOLOGY
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      COORD_FILE_NAME coord.xyz
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      COORD_FILE_FORMAT XYZ
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    &END TOPOLOGY
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    &KIND N
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      BASIS_SET DZVP-MOLOPT-GTH-q5
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      POTENTIAL GTH-PBE-q5
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    &END KIND
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    &KIND H
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       BASIS_SET DZVP-MOLOPT-GTH-q1
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       POTENTIAL GTH-PBE-q1
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    &END KIND
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    &KIND O
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      BASIS_SET DZVP-MOLOPT-GTH-q6
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      POTENTIAL GTH-PBE-q6
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    &END KIND
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    &KIND C
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      BASIS_SET DZVP-MOLOPT-GTH-q4
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      POTENTIAL GTH-PBE-q4
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    &END KIND
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    &KIND S
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      BASIS_SET DZVP-MOLOPT-GTH-q6
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      POTENTIAL GTH-PBE-q6
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    &END KIND
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    &KIND P
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      BASIS_SET DZVP-MOLOPT-GTH-q5
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      POTENTIAL GTH-PBE-q5
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    &END KIND
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    &KIND Cl
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      BASIS_SET DZVP-MOLOPT-GTH-q7
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      POTENTIAL GTH-PBE-q7
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    &END KIND
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  &END SUBSYS
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&END FORCE_EVAL