2005-05-11 13:52:29 +00:00
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&CELL
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ABC 4.0 4.0 4.0
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UNIT ANGSTROM
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&END CELL
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2023-12-18 20:55:03 +01:00
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&COORD
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2005-05-11 13:52:29 +00:00
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O 0.000000 0.000000 -0.065587
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H 0.000000 -0.757136 0.520545
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H 0.000000 0.757136 0.520545
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2023-12-18 20:55:03 +01:00
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&END COORD
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2005-05-11 13:52:29 +00:00
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&CP2K
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FFTLIB FFTSG
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IOLEVEL 10
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PROGRAM Quickstep
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PROJECT H2O
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RUN_TYPE MD
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&END CP2K
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&DFT
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FUNCTIONAL Pade
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&END DFT
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&KIND H
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q1
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&END KIND
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&KIND O
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q6
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&END KIND
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&MD
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CONSTRAINTS: off
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ENSEMBLE: nve (nve,nvt,npt_i,npt_f)
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LENGTH: 3 &
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2023-12-18 20:55:03 +01:00
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MTS: 2
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2005-05-11 13:52:29 +00:00
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NOSE_PARAMETER &
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RESTART: init start type (pos,posvel)
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SHAKE: 1.0E-10
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2023-12-18 20:55:03 +01:00
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STEPS: 5
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2005-05-11 13:52:29 +00:00
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TEMPERATURE: 300.0 temperature [K]
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TIMECON: 100.0 fs &
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TIMESTEP: 0.1 fs time step [fs]
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YOSHIDA: 3 &
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&END MD
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&PRINT LOW
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COORD
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2023-12-18 20:55:03 +01:00
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&END PRINT
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&QS
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2005-05-11 13:52:29 +00:00
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CUTOFF 200
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EPS_DEFAULT 1.0E-10
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2023-12-18 20:55:03 +01:00
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&END QS
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&SCF
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2005-05-11 13:52:29 +00:00
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EPS_SCF 1.0E-6
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GUESS ATOMIC
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&END SCF
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