I am trying to run the 2nd order CPMD. I have ionic liquid system in NVT ensemble.
Also in this section below.
I have my BOMD script below.
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF 400
NGRIDS 4
REL_CUTOFF 40
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 15
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_KINETIC
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN10_SMOOTH
XC_SMOOTH_RHO NN10
&END XC_GRID
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL BLYP
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&POISSON
PERIODIC xyz
POISSON_SOLVER PERIODIC
&END POISSON
&END DFT
&SUBSYS
&CELL
ABC 19.3457 19.3457 19.3457
PERIODIC xyz
&END CELL
&TOPOLOGY
COORD_FILE_NAME
npt.xyz COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&KIND H
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND Al
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-BLYP-q3
&END KIND
&KIND F
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q7
&END KIND
&KIND O
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND C
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q4
&END KIND
&KIND S
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&KIND N
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-BLYP-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT IL_nvt
RUN_TYPE MD
PRINT_LEVEL LOW
FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 2000
TIMESTEP 0.5
&THERMOSTAT
TYPE NOSE
REGION MASSIVE
&NOSE
TIMECON 10.00
&END NOSE
&END THERMOSTAT
TEMPERATURE 303
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
&EACH
MD 500
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END
&EXT_RESTART
RESTART_FILE_NAME nvt-1.restart
&END