1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME BASIS_SET 5 POTENTIAL_FILE_NAME POTENTIAL 6 LSD 7 &MGRID 8 CUTOFF 200 9 &END MGRID 10 &QS 11 EPS_DEFAULT 1.0E-12 12 &END QS 13 &SCF 14 EPS_SCF 1.0E-6 15 MAX_SCF 3 16 SCF_GUESS ATOMIC 17 &OT OFF 18 &END OT 19 &END SCF 20 &XC 21 &XC_FUNCTIONAL Pade 22 &END XC_FUNCTIONAL 23 &END XC 24 &END DFT 25 &SUBSYS 26 &CELL 27 ABC 4.0 4.0 4.0 28 &END CELL 29 &COORD 30 H 0.000000 0.0000 0.0000 31 &END COORD 32 &KIND H 33 BASIS_SET DZV-GTH-PADE 34 POTENTIAL GTH-PADE-q1 35 &END KIND 36 &END SUBSYS 37&END FORCE_EVAL 38&GLOBAL 39 PROJECT H-2 40 PRINT_LEVEL LOW 41&END GLOBAL 42&MOTION 43 &MD 44 ENSEMBLE NVE 45 STEPS 5 46 TIMESTEP 0.1 47 TEMPERATURE 300.0 48 &END MD 49&END MOTION 50