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https://github.com/cp2k/cp2k.git
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69 lines
1.4 KiB
Text
69 lines
1.4 KiB
Text
&GLOBAL
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PRINT_LEVEL MEDIUM
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PROJECT pyridine
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RUN_TYPE MD
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&END GLOBAL
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&MOTION
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&MD
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ENSEMBLE NVE
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STEPS 5
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TEMPERATURE 300.0
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TIMESTEP 0.1
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&END MD
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&END MOTION
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&MGRID
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CUTOFF 200
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&END MGRID
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&QS
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&END QS
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&SCF
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SCF_GUESS ATOMIC
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&END SCF
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&XC
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&XC_FUNCTIONAL Pade
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 10.0 10.0 10.0
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&END CELL
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&COORD
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N 0.000000 0.000000 1.412741 PYRI
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C 0.000000 0.000000 -1.379003 PYRI
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C 0.000000 1.138967 0.719513 PYRI
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C 0.000000 -1.138967 0.719513 PYRI
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C 0.000000 1.193378 -0.669793 PYRI
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C 0.000000 -1.193378 -0.669793 PYRI
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H 0.000000 0.000000 -2.461129 PYRI
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H 0.000000 2.053434 1.302620 PYRI
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H 0.000000 -2.053434 1.302620 PYRI
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H 0.000000 2.148072 -1.177959 PYRI
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H 0.000000 -2.148072 -1.177959 PYRI
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O 5.000000 0.000000 -0.065587 H2O
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H 5.000000 -0.757136 0.520545 H2O
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H 5.000000 0.757136 0.520545 H2O
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&END COORD
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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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&KIND N
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q5
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&END KIND
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&KIND C
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BASIS_SET DZVP-GTH-PADE
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POTENTIAL GTH-PADE-q4
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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