&FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ./BASIS_SET POTENTIAL_FILE_NAME ./POTENTIAL CHARGE 1 &MGRID CUTOFF 310 &END MGRID &QS EXTRAPOLATION PS EXTRAPOLATION_ORDER 2 &END QS &SCF CHOLESKY OFF SCF_GUESS ATOMIC EPS_SCF 3.0E-6 MAX_SCF 30 &OUTER_SCF EPS_SCF 3.0E-6 MAX_SCF 20 &END &OT MINIMIZER DIIS PRECONDITIONER FULL_ALL ENERGY_GAP 0.01 &END &END SCF &XC &XC_FUNCTIONAL &PBE &END &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 14.601 14.601 14.601 PERIODIC XYZ &END CELL &COORD O -5.141359 1.170704 1.360023 H -5.781360 0.616704 1.729023 H -5.727359 1.571704 0.693023 O 2.782640 1.235705 -3.282977 H 3.106641 1.197705 -2.336977 H 1.856641 1.596705 -3.193977 O -7.889359 -2.006296 6.322022 H -7.408360 -1.683296 5.561023 H -7.283360 -1.892295 7.078023 #(...) H -4.276596 3.993074 -0.437857 H -3.810569 -1.421687 -0.049452 H -2.911482 3.701845 0.719268 H -2.327234 -1.687137 -3.322546 H 1.708991 3.051965 -0.162803 H 3.598835 2.081469 0.796313 H 5.063651 0.096737 0.922343 H 0.820172 -0.259730 1.834344 H 5.476119 -2.150467 1.950327 &END COORD &KIND H BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q1 &END KIND &KIND C BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q6 &END KIND &KIND N BASIS_SET DZVP-GTH-PBE POTENTIAL GTH-PBE-q5 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT your_AIMD_projectname RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVT STEPS 30000 TIMESTEP 0.5 TEMPERATURE 298.0 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 100.0 MTS 2 &END NOSE &END THERMOSTAT &END MD &END MOTION #&EXT_RESTART # RESTART_FILE_NAME ./your_AIMD_projectname.restart # RESTART_COUNTERS .TRUE. # RESTART_POS .TRUE. # RESTART_VEL .TRUE. # RESTART_THERMOSTAT .TRUE. # RESTART_CONSTRAINT .FALSE. #&END EXT_RESTART