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&CELL
ABC 4.0 4.0 4.0
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&CP2K
FFTLIB FFTSG
IOLEVEL 10
PROGRAM Quickstep
PROJECT H2O
RUN_TYPE MD
&END CP2K
&DFT
FUNCTIONAL Pade
&END DFT
&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
&MD
CONSTRAINTS: off
ENSEMBLE: nve (nve,nvt,npt_i,npt_f)
LENGTH: 3 &
MTS: 2
NOSE_PARAMETER &
RESTART: init start type (pos,posvel)
SHAKE: 1.0E-10
STEPS: 5
TEMPERATURE: 300.0 temperature [K]
TIMECON: 100.0 fs &
TIMESTEP: 0.1 fs time step [fs]
YOSHIDA: 3 &
&END MD
&PRINT LOW
COORD
&END PRINT
&QS
CUTOFF 200
EPS_DEFAULT 1.0E-10
&END QS
&SCF
EPS_SCF 1.0E-6
GUESS ATOMIC
&END SCF
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