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56 lines
987 B
Text
56 lines
987 B
Text
&GLOBAL
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PROJECT gapw_h2o
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
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&MGRID
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CUTOFF 800
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REL_CUTOFF 80
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&END MGRID
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&POISSON
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PERIODIC NONE
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PSOLVER MT
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&END POISSON
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&QS
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EPSFIT 1.0E-6
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EPSRHO0 1.0E-8
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EPSSVD 1.0E-10
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METHOD GAPW
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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MAX_SCF 50
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&END SCF
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&XC
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&XC_FUNCTIONAL PBE
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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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PERIODIC NONE
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&END CELL
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&COORD
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O 5.0000 5.0000 5.0000
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H 5.7586 5.0000 5.5043
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H 4.2414 5.0000 5.5043
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&END COORD
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&KIND O
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BASIS_SET SVP-MOLOPT-GGA-ae
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LEBEDEV_GRID 110
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POTENTIAL ALL
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RADIAL_GRID 80
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&END KIND
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&KIND H
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BASIS_SET SVP-MOLOPT-GGA-ae
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LEBEDEV_GRID 110
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POTENTIAL ALL
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RADIAL_GRID 80
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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