1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME BASIS_SET 5 POTENTIAL_FILE_NAME POTENTIAL 6 &MGRID 7 CUTOFF 200 8 &END MGRID 9 &QS 10 EPS_DEFAULT 1.0E-8 11 &END QS 12 &SCF 13 EPS_SCF 1.0E-4 14 SCF_GUESS ATOMIC 15 &END SCF 16 &XC 17 &XC_FUNCTIONAL Pade 18 &END XC_FUNCTIONAL 19 &END XC 20 &EXTERNAL_POTENTIAL 21 FUNCTION A*X 22 PARAMETERS A 23 VALUES [eV*angstrom^-1] 1.0 24 &END 25 &PRINT 26 &EXTERNAL_POTENTIAL_CUBE 27 FILENAME =pot.cube 28 STRIDE 1 29 &EACH 30 MD 5 31 &END 32 &END EXTERNAL_POTENTIAL_CUBE 33 &DERIVATIVES 34 &END DERIVATIVES 35 &END PRINT 36 &END DFT 37 &SUBSYS 38 &CELL 39 ABC 6.0 6.0 6.0 40 &END CELL 41 &COORD 42 O 0.000000 0.000000 -0.065587 43 H 0.000000 -0.757136 0.520545 44 H 0.000000 0.757136 0.520545 45 &END COORD 46 &TOPOLOGY 47 &CENTER_COORDINATES 48 &END CENTER_COORDINATES 49 &END TOPOLOGY 50 &KIND H 51 BASIS_SET DZVP-GTH-PADE 52 POTENTIAL GTH-PADE-q1 53 &END KIND 54 &KIND O 55 BASIS_SET DZVP-GTH-PADE 56 POTENTIAL GTH-PADE-q6 57 &END KIND 58 &END SUBSYS 59&END FORCE_EVAL 60&GLOBAL 61 PROJECT H2O-2 62 RUN_TYPE MD 63 PRINT_LEVEL LOW 64&END GLOBAL 65&MOTION 66 &MD 67 ENSEMBLE NVT 68 STEPS 5 69 TIMESTEP 0.5 70 TEMPERATURE 300.0 71 &THERMOSTAT 72 &NOSE 73 LENGTH 3 74 YOSHIDA 3 75 TIMECON 100.0 76 MTS 2 77 &END NOSE 78 &END 79 &END MD 80&END MOTION 81