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h2o_gga.inp
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h2o_gga.inp
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&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&LINRES
PRECONDITIONER FULL_ALL
EPS 1.e-10
&POLAR
DO_RAMAN T
PERIODIC_DIPOLE_OPERATOR F
&END
&END
&END
&DFT
&QS
METHOD GPW
EPS_DEFAULT 1.e-10
&END QS
&EFIELD
&END
&SCF
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-7
&END
MAX_SCF 10
EPS_SCF 1.0E-7
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
PERIODIC .FALSE.
REFERENCE COM
&END
&END
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 6.0 6.0 6.0
PERIODIC NONE
&END
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET DZV-GTH-PADE
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-PADE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT dipole
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
DEBUG_DIPOLE .FALSE.
DEBUG_POLARIZABILITY .TRUE.
DE 0.002
EPS_NO_ERROR_CHECK 5.e-5
&END