&GLOBAL PROJECT RU_COMPLEX_NVE RUN_TYPE MD IOLEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &DFT CHARGE 1 MULTIPLICITY 1 BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 280 &END &QS METHOD GPW EPS_DEFAULT 1.0E-10 EXTRAPOLATION PS &END &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 30 &OT MINIMIZER DIIS &END OT &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &XC &XC_FUNCTIONAL &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &OPTX SCALE_X 1.0 &END OPTX &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 CALCULATE_C9_TERM .TRUE. REFERENCE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. REFERENCE_FUNCTIONAL PBE EPS_CN 1.0E-6 &END &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &KIND Ru ELEMENT Ru BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q16 &END KIND &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND N ELEMENT N BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q5 &END KIND &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &CELL ABC 22.75624 14.99550 19.17359000 &END CELL &TOPOLOGY COORD_FILE_NAME topology_OH_straight.xyz COORD_FILE_FORMAT XYZ &END &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE NVE TEMPERATURE 300 TIMESTEP 0.5 STEPS 1000 &THERMOSTAT TYPE CSVR &CSVR TIMECON 5 &END CSVR &END THERMOSTAT &END &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