@SET METHOD_TO_USE DFTB
@SET DO_RESTART YES
@SET cp2k_tutorial_path /users/marcella/D07/CP2K_TUTORIAL
@SET LIBPATH ${cp2k_tutorial_path}/MTD1/LIB_TOOLS
@SET XYZPATH ${cp2k_tutorial_path}/MTD1/XYZ
@SET RUNPATH ${cp2k_tutorial_path}/MTD1/GR_2HNO3/DFTB_MTD_4CV_H0
@SET RESPATH ${cp2k_tutorial_path}/MTD1/GR_2HNO3/DFTB_NVT_EPOT
&FORCE_EVAL
METHOD Quickstep
@IF ( ${METHOD_TO_USE} == DFT )
&DFT
BASIS_SET_FILE_NAME ${LIBPATH}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${LIBPATH}/GTH_POTENTIALS
&MGRID
NGRIDS 5
CUTOFF 200
&END MGRID
&QS
METHOD GPW
MAP_CONSISTENT
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
MAX_SCF 30
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
N_DIIS 7
&END OT
&OUTER_SCF
MAX_SCF 3
EPS_SCF 1.0E-05
&END OUTER_SCF
&PRINT
&RESTART
LOG_PRINT_KEY
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL REVPBE
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
SCALING 1.0
R_CUTOFF [angstrom] 16
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&END DFT
@ENDIF
@IF ( ${METHOD_TO_USE} == SE )
&DFT
CHARGE 0
&QS
METHOD PM6
&SE
RC_INTERACTION [angstrom] 8.0
RC_COULOMB [angstrom] 8.0
RC_RANGE [angstrom] 0.05
&END
&END QS
&SCF
MAX_SCF 30
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
EPS_SCF 1.0E-5
MAX_SCF 5
&END
&PRINT
&RESTART OFF
&END
&RESTART_HISTORY OFF
&END
&END
&END SCF
&END DFT
@ENDIF
@IF ( ${METHOD_TO_USE} == DFTB )
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH ${LIBPATH}/scc
PARAM_FILE_NAME scc_parameter
UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
MAX_SCF 30
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 5
&END
&PRINT
&RESTART OFF
&END
&RESTART_HISTORY OFF
&END
&END
&END SCF
&POISSON
PERIODIC XYZ
&EWALD
EWALD_TYPE SPME
GMAX 25
O_SPLINE 5
&END EWALD
&END POISSON
&END DFT
@ENDIF
&SUBSYS
&CELL
ABC 12.30000 12.78000 20.0
PERIODIC XYZ
&END CELL
&TOPOLOGY
CONNECTIVITY OFF
COORD_FILE ${XYZPATH}/grly5x3_2hno3_cc.xyz
COORDINATE XYZ
&END TOPOLOGY
@IF ( ${METHOD_TO_USE} == DFT )
&KIND C
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
@ENDIF
&COLVAR
&COORDINATION
KINDS_FROM O
KINDS_TO C
R_0 [angstrom] 1.8
NN 8
ND 14
&END COORDINATION
&END COLVAR
&COLVAR
&COORDINATION
KINDS_FROM N
KINDS_TO O
R_0 [angstrom] 1.8
NN 8
ND 14
&END COORDINATION
&END COLVAR
&COLVAR
&COORDINATION
KINDS_FROM H
KINDS_TO C
R_0 [angstrom] 1.6
NN 8
ND 14
&END COORDINATION
&END COLVAR
&COLVAR
&DISTANCE_POINT_PLANE
&POINT
TYPE GEO_CENTER
ATOMS 1
&END
&POINT
TYPE GEO_CENTER
ATOMS 48
&END
&POINT
TYPE GEO_CENTER
ATOMS 60
&END
&POINT
TYPE GEO_CENTER
ATOMS 69 70
&END
ATOMS_PLANE 1 2 3
ATOM_POINT 4
&END DISTANCE_POINT_PLANE
&END COLVAR
&END SUBSYS
&EXTERNAL_POTENTIAL
ATOMS_LIST 61..70
FUNCTION 0.000000000001*(Z^2)^4
&END
&EXTERNAL_POTENTIAL
ATOMS_LIST 61..70
FUNCTION 0.0000000000001*(X^2)^4
&END
&EXTERNAL_POTENTIAL
ATOMS_LIST 61..70
FUNCTION 0.0000000000001*(Y^2)^4
&END
&END FORCE_EVAL
&GLOBAL
PROJECT gr2hno3_mtd_4cv_h0_p1
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 50000
TIMESTEP 1.0
TEMPERATURE 300.0
TEMP_TOL 100
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 100.0
MTS 2
&END NOSE
&END
ANGVEL_ZERO
COMVEL_TOL 2.0E-7
&PRINT
&ENERGY
&EACH
MD 10
&END
&END
&PROGRAM_RUN_INFO
&EACH
MD 100
&END
&END
FORCE_LAST
&END PRINT
&END MD
&FREE_ENERGY
&METADYN
DO_HILLS .FALSE.
&METAVAR
SCALE 0.08
COLVAR 1
&END METAVAR
&METAVAR
SCALE 0.3
COLVAR 2
&END METAVAR
&METAVAR
SCALE 0.08
COLVAR 3
&END METAVAR
&METAVAR
SCALE 1.5
COLVAR 4
&END METAVAR
&PRINT
&COLVAR
COMMON_ITERATION_LEVELS 3
&EACH
MD 1
&END
&END
&END
&END METADYN
&END
&PRINT
&TRAJECTORY
&EACH
MD 1
&END
&END
&VELOCITIES OFF
&END
&RESTART
&EACH
MD 1000
&END
ADD_LAST NUMERIC
&END
&RESTART_HISTORY
&EACH
MD 2000
&END
&END
&END
&CONSTRAINT
&FIXED_ATOMS
LIST 48 51 54 57 60 45 59 44 58 43
&END
&END
&END MOTION
@IF ( ${DO_RESTART} == YES )
&EXT_RESTART
RESTART_FILE_NAME ${RESPATH}/gr2hno3_nvt-1.restart
RESTART_COUNTERS F
RESTART_POS T
RESTART_VEL T
RESTART_THERMOSTAT T
&END EXT_RESTART
@ENDIF