&FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME ../../BASIS_SET POTENTIAL_FILE_NAME ../../GTH_POTENTIALS &MGRID CUTOFF 200 REL_CUTOFF 30 &END MGRID &QS EPS_DEFAULT 1.0E-12 WF_INTERPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &SCF SCF_GUESS ATOMIC &PRINT &RESTART OFF &END &END &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 9.8528 9.8528 9.8528 &END CELL &COORD O 2.280398 9.146539 5.088696 O 1.251703 2.406261 7.769908 H 1.762019 9.820429 5.528454 H 3.095987 9.107088 5.588186 H 0.554129 2.982634 8.082024 H 1.771257 2.954779 7.182181 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O-32 RUN_TYPE MD PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 TIMESTEP 0.5 TEMPERATURE 300.0 &END MD &PRINT &CELL MEDIUM &END CELL &VELOCITIES MEDIUM &END VELOCITIES &FORCES MEDIUM &END FORCES &STRESS MEDIUM &END STRESS &END PRINT &END MOTION