&FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../../../data/BASIS_SET POTENTIAL_FILE_NAME ../../../data/POTENTIAL &MGRID CUTOFF 50 &END MGRID &QS EPS_DEFAULT 1.0E-6 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 6.0 6.0 6.0 &END CELL &COORD Na 0.000000 0.000000 -0.065587 Cl 0.000000 -0.757136 0.520545 &END COORD &KIND Na BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND Cl BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q7 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT_NAME NaCl RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 0 TIMESTEP 0.1 TEMPERATURE 300.0 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 100.0 MTS 2 &END NOSE &END &END MD &END MOTION